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Fluorine in PDB 5llp: Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide, PDB code: 5llp was solved by A.Smirnov, E.Manakova, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 73.28 / 1.48
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.488, 74.288, 91.658, 90.00, 108.97, 90.00
R / Rfree (%) 16.4 / 19.9

Other elements in 5llp:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide (pdb code 5llp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 15 binding sites of Fluorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide, PDB code: 5llp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 15 in 5llp

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Fluorine binding site 1 out of 15 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:13.6
occ:0.50
 F28 A:6Z9302 0.0 13.6 0.5
F28 A:6Z9302 0.0 15.6 0.5
C27 A:6Z9302 1.3 16.1 0.5
C27 A:6Z9302 1.3 14.7 0.5
C3 A:6Z9302 2.3 12.6 0.5
C3 A:6Z9302 2.3 14.0 0.5
C15 A:6Z9302 2.3 18.1 0.5
C15 A:6Z9302 2.3 17.1 0.5
N16 A:6Z9302 2.7 19.9 0.5
N16 A:6Z9302 2.7 21.4 0.5
S2 A:6Z9302 2.9 10.4 0.5
S2 A:6Z9302 2.9 11.5 0.5
O30 A:6Z9302 3.0 11.1 0.5
C17 A:6Z9302 3.0 20.4 0.5
O30 A:6Z9302 3.0 12.6 0.5
C17 A:6Z9302 3.0 26.1 0.5
O1 A:6Z9302 3.2 12.5 0.5
O1 A:6Z9302 3.2 14.0 0.5
CD2 A:LEU197 3.2 12.3 1.0
C23 A:6Z9302 3.5 23.5 0.5
C4 A:6Z9302 3.5 14.0 0.5
C4 A:6Z9302 3.5 15.4 0.5
C8 A:6Z9302 3.6 20.1 0.5
C8 A:6Z9302 3.6 17.5 0.5
C22 A:6Z9302 3.7 24.5 0.5
C23 A:6Z9302 3.8 35.6 0.5
C22 A:6Z9302 3.9 32.0 0.5
CG2 A:VAL119 4.0 8.0 1.0
C6 A:6Z9302 4.0 17.3 0.5
C6 A:6Z9302 4.0 15.5 0.5
C18 A:6Z9302 4.1 28.2 0.5
C18 A:6Z9302 4.1 22.4 0.5
CE1 A:HIS91 4.3 6.1 1.0
CG1 A:VAL119 4.4 9.0 1.0
CG A:LEU197 4.4 11.0 1.0
N29 A:6Z9302 4.5 9.3 0.5
N29 A:6Z9302 4.5 10.5 0.5
F5 A:6Z9302 4.7 13.9 0.5
F5 A:6Z9302 4.7 15.7 0.5
CD1 A:LEU197 4.7 12.1 1.0
CB A:LEU197 4.8 8.9 1.0
C24 A:6Z9302 4.8 22.1 0.5
NE2 A:GLN89 4.8 19.1 1.0
CB A:VAL119 4.8 7.6 1.0
OG1 A:THR199 4.9 12.4 1.0

Fluorine binding site 2 out of 15 in 5llp

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Fluorine binding site 2 out of 15 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:15.6
occ:0.50
 F28 A:6Z9302 0.0 15.6 0.5
F28 A:6Z9302 0.0 13.6 0.5
C27 A:6Z9302 1.3 16.1 0.5
C27 A:6Z9302 1.3 14.7 0.5
C3 A:6Z9302 2.3 12.6 0.5
C3 A:6Z9302 2.3 14.0 0.5
C15 A:6Z9302 2.3 18.1 0.5
C15 A:6Z9302 2.4 17.1 0.5
N16 A:6Z9302 2.7 19.9 0.5
N16 A:6Z9302 2.7 21.4 0.5
S2 A:6Z9302 2.9 10.4 0.5
S2 A:6Z9302 2.9 11.5 0.5
O30 A:6Z9302 2.9 11.1 0.5
C17 A:6Z9302 3.0 20.4 0.5
O30 A:6Z9302 3.0 12.6 0.5
C17 A:6Z9302 3.0 26.1 0.5
O1 A:6Z9302 3.1 12.5 0.5
O1 A:6Z9302 3.2 14.0 0.5
CD2 A:LEU197 3.2 12.3 1.0
C23 A:6Z9302 3.5 23.5 0.5
C4 A:6Z9302 3.6 14.0 0.5
C4 A:6Z9302 3.6 15.4 0.5
C8 A:6Z9302 3.6 20.1 0.5
C8 A:6Z9302 3.6 17.5 0.5
C22 A:6Z9302 3.7 24.5 0.5
C23 A:6Z9302 3.8 35.6 0.5
C22 A:6Z9302 3.9 32.0 0.5
CG2 A:VAL119 4.0 8.0 1.0
C6 A:6Z9302 4.1 17.3 0.5
C6 A:6Z9302 4.1 15.5 0.5
C18 A:6Z9302 4.1 28.2 0.5
C18 A:6Z9302 4.1 22.4 0.5
CE1 A:HIS91 4.3 6.1 1.0
CG A:LEU197 4.4 11.0 1.0
CG1 A:VAL119 4.4 9.0 1.0
N29 A:6Z9302 4.5 9.3 0.5
N29 A:6Z9302 4.5 10.5 0.5
CD1 A:LEU197 4.7 12.1 1.0
F5 A:6Z9302 4.7 13.9 0.5
F5 A:6Z9302 4.7 15.7 0.5
CB A:LEU197 4.7 8.9 1.0
C24 A:6Z9302 4.8 22.1 0.5
NE2 A:GLN89 4.8 19.1 1.0
CB A:VAL119 4.8 7.6 1.0
OG1 A:THR199 4.9 12.4 1.0

Fluorine binding site 3 out of 15 in 5llp

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Fluorine binding site 3 out of 15 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:19.4
occ:0.50
 F7 A:6Z9302 0.0 19.4 0.5
F7 A:6Z9302 0.1 20.5 0.5
C6 A:6Z9302 1.4 15.5 0.5
C6 A:6Z9302 1.4 17.3 0.5
C8 A:6Z9302 2.4 20.1 0.5
C8 A:6Z9302 2.4 17.5 0.5
C4 A:6Z9302 2.4 14.0 0.5
C4 A:6Z9302 2.4 15.4 0.5
F5 A:6Z9302 2.7 13.9 0.5
F5 A:6Z9302 2.7 15.7 0.5
S9 A:6Z9302 2.8 28.0 0.5
S9 A:6Z9302 2.9 22.1 0.5
O14 A:6Z9302 2.9 25.5 0.5
C11 A:6Z9302 3.0 27.2 0.5
C11 A:6Z9302 3.0 21.1 0.5
O13 A:6Z9302 3.2 17.5 0.5
O10 A:6Z9302 3.4 21.3 0.5
C12 A:6Z9302 3.6 21.8 0.5
C15 A:6Z9302 3.6 17.1 0.5
C15 A:6Z9302 3.6 18.1 0.5
CG2 A:THR199 3.7 11.1 1.0
C3 A:6Z9302 3.7 12.6 0.5
C3 A:6Z9302 3.7 14.0 0.5
O13 A:6Z9302 3.9 25.1 0.5
OG1 A:THR199 4.0 12.4 1.0
C12 A:6Z9302 4.0 25.9 0.5
C27 A:6Z9302 4.1 14.7 0.5
C27 A:6Z9302 4.1 16.1 0.5
CB A:SER67 4.2 19.2 0.5
OG A:SER67 4.2 18.7 0.5
O10 A:6Z9302 4.3 26.8 0.5
CB A:THR199 4.4 9.4 1.0
O14 A:6Z9302 4.4 19.9 0.5
CB A:SER67 4.6 15.4 0.5
CD2 A:HIS91 4.6 5.7 1.0
NE2 A:HIS91 4.7 4.9 1.0
CB A:HIS66 4.7 20.2 1.0
CG A:HIS91 4.8 6.2 1.0
N16 A:6Z9302 4.8 21.4 0.5
CE1 A:HIS91 4.8 6.1 1.0
N16 A:6Z9302 4.8 19.9 0.5
CH2 A:TRP4 4.9 9.9 1.0
ND1 A:HIS91 4.9 6.3 1.0
CE1 A:HIS93 5.0 6.6 1.0
ND2 A:ASN64 5.0 28.5 1.0

Fluorine binding site 4 out of 15 in 5llp

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Fluorine binding site 4 out of 15 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:20.5
occ:0.50
 F7 A:6Z9302 0.0 20.5 0.5
F7 A:6Z9302 0.1 19.4 0.5
C6 A:6Z9302 1.4 15.5 0.5
C6 A:6Z9302 1.4 17.3 0.5
C8 A:6Z9302 2.4 20.1 0.5
C4 A:6Z9302 2.4 14.0 0.5
C4 A:6Z9302 2.4 15.4 0.5
C8 A:6Z9302 2.4 17.5 0.5
F5 A:6Z9302 2.6 13.9 0.5
F5 A:6Z9302 2.7 15.7 0.5
S9 A:6Z9302 2.8 28.0 0.5
O14 A:6Z9302 2.9 25.5 0.5
S9 A:6Z9302 2.9 22.1 0.5
C11 A:6Z9302 3.0 21.1 0.5
C11 A:6Z9302 3.0 27.2 0.5
O13 A:6Z9302 3.1 17.5 0.5
O10 A:6Z9302 3.4 21.3 0.5
C12 A:6Z9302 3.6 21.8 0.5
C15 A:6Z9302 3.6 17.1 0.5
C15 A:6Z9302 3.6 18.1 0.5
C3 A:6Z9302 3.7 12.6 0.5
C3 A:6Z9302 3.7 14.0 0.5
CG2 A:THR199 3.7 11.1 1.0
O13 A:6Z9302 4.0 25.1 0.5
C27 A:6Z9302 4.1 14.7 0.5
OG1 A:THR199 4.1 12.4 1.0
C27 A:6Z9302 4.1 16.1 0.5
CB A:SER67 4.1 19.2 0.5
C12 A:6Z9302 4.1 25.9 0.5
OG A:SER67 4.2 18.7 0.5
O10 A:6Z9302 4.3 26.8 0.5
CB A:THR199 4.5 9.4 1.0
O14 A:6Z9302 4.5 19.9 0.5
CD2 A:HIS91 4.5 5.7 1.0
CB A:SER67 4.5 15.4 0.5
NE2 A:HIS91 4.6 4.9 1.0
CB A:HIS66 4.7 20.2 1.0
CG A:HIS91 4.7 6.2 1.0
CE1 A:HIS91 4.7 6.1 1.0
N16 A:6Z9302 4.8 21.4 0.5
ND1 A:HIS91 4.9 6.3 1.0
N16 A:6Z9302 4.9 19.9 0.5
CE1 A:HIS93 4.9 6.6 1.0
ND2 A:ASN64 5.0 28.5 1.0

Fluorine binding site 5 out of 15 in 5llp

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Fluorine binding site 5 out of 15 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:13.9
occ:0.50
 F5 A:6Z9302 0.0 13.9 0.5
F5 A:6Z9302 0.0 15.7 0.5
C4 A:6Z9302 1.3 15.4 0.5
C4 A:6Z9302 1.3 14.0 0.5
C6 A:6Z9302 2.3 17.3 0.5
C6 A:6Z9302 2.3 15.5 0.5
C3 A:6Z9302 2.4 12.6 0.5
C3 A:6Z9302 2.4 14.0 0.5
F7 A:6Z9302 2.6 20.5 0.5
F7 A:6Z9302 2.7 19.4 0.5
N29 A:6Z9302 2.7 9.3 0.5
N29 A:6Z9302 2.7 10.5 0.5
ZN A:ZN301 2.9 6.7 1.0
CE1 A:HIS93 3.1 6.6 1.0
S2 A:6Z9302 3.2 10.4 0.5
S2 A:6Z9302 3.2 11.5 0.5
NE2 A:HIS91 3.2 4.9 1.0
CG2 A:THR199 3.3 11.1 1.0
NE2 A:HIS93 3.3 5.7 1.0
C8 A:6Z9302 3.6 20.1 0.5
C27 A:6Z9302 3.6 16.1 0.5
C27 A:6Z9302 3.6 14.7 0.5
C8 A:6Z9302 3.6 17.5 0.5
CD2 A:HIS91 3.7 5.7 1.0
CE1 A:HIS91 3.8 6.1 1.0
OG1 A:THR198 3.9 7.7 1.0
OG1 A:THR199 4.0 12.4 1.0
C15 A:6Z9302 4.1 18.1 0.5
C15 A:6Z9302 4.1 17.1 0.5
O1 A:6Z9302 4.1 12.5 0.5
O1 A:6Z9302 4.2 14.0 0.5
O30 A:6Z9302 4.2 11.1 0.5
O30 A:6Z9302 4.2 12.6 0.5
CB A:THR199 4.3 9.4 1.0
ND1 A:HIS93 4.4 6.0 1.0
CG A:HIS91 4.5 6.2 1.0
O A:HOH417 4.6 10.3 1.0
ND1 A:HIS91 4.6 6.3 1.0
OH A:TYR6 4.7 12.0 1.0
O13 A:6Z9302 4.7 17.5 0.5
F28 A:6Z9302 4.7 13.6 0.5
F28 A:6Z9302 4.7 15.6 0.5
CD2 A:HIS93 4.7 5.5 1.0
OG A:SER67 4.7 18.7 0.5
N A:THR199 4.8 8.0 1.0
ND1 A:HIS117 4.9 7.7 1.0
S9 A:6Z9302 5.0 28.0 0.5

Fluorine binding site 6 out of 15 in 5llp

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Fluorine binding site 6 out of 15 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:15.7
occ:0.50
 F5 A:6Z9302 0.0 15.7 0.5
F5 A:6Z9302 0.0 13.9 0.5
C4 A:6Z9302 1.3 15.4 0.5
C4 A:6Z9302 1.4 14.0 0.5
C6 A:6Z9302 2.3 17.3 0.5
C6 A:6Z9302 2.3 15.5 0.5
C3 A:6Z9302 2.4 12.6 0.5
C3 A:6Z9302 2.4 14.0 0.5
F7 A:6Z9302 2.7 20.5 0.5
F7 A:6Z9302 2.7 19.4 0.5
N29 A:6Z9302 2.7 9.3 0.5
N29 A:6Z9302 2.7 10.5 0.5
ZN A:ZN301 2.9 6.7 1.0
CE1 A:HIS93 3.0 6.6 1.0
S2 A:6Z9302 3.2 10.4 0.5
S2 A:6Z9302 3.2 11.5 0.5
NE2 A:HIS91 3.2 4.9 1.0
CG2 A:THR199 3.3 11.1 1.0
NE2 A:HIS93 3.3 5.7 1.0
C27 A:6Z9302 3.6 16.1 0.5
C27 A:6Z9302 3.6 14.7 0.5
C8 A:6Z9302 3.6 20.1 0.5
C8 A:6Z9302 3.7 17.5 0.5
CD2 A:HIS91 3.7 5.7 1.0
CE1 A:HIS91 3.8 6.1 1.0
OG1 A:THR198 3.9 7.7 1.0
OG1 A:THR199 4.1 12.4 1.0
C15 A:6Z9302 4.1 18.1 0.5
C15 A:6Z9302 4.1 17.1 0.5
O1 A:6Z9302 4.1 12.5 0.5
O1 A:6Z9302 4.2 14.0 0.5
O30 A:6Z9302 4.2 11.1 0.5
O30 A:6Z9302 4.2 12.6 0.5
ND1 A:HIS93 4.3 6.0 1.0
CB A:THR199 4.3 9.4 1.0
CG A:HIS91 4.5 6.2 1.0
ND1 A:HIS91 4.6 6.3 1.0
O A:HOH417 4.6 10.3 1.0
OH A:TYR6 4.7 12.0 1.0
CD2 A:HIS93 4.7 5.5 1.0
O13 A:6Z9302 4.7 17.5 0.5
OG A:SER67 4.7 18.7 0.5
F28 A:6Z9302 4.7 13.6 0.5
F28 A:6Z9302 4.7 15.6 0.5
ND1 A:HIS117 4.9 7.7 1.0
N A:THR199 4.9 8.0 1.0
S9 A:6Z9302 5.0 28.0 0.5
OE1 A:GLU104 5.0 8.7 1.0

Fluorine binding site 7 out of 15 in 5llp

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Fluorine binding site 7 out of 15 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:15.3
occ:1.00
 F28 B:6Z9302 0.0 15.3 1.0
C27 B:6Z9302 1.4 16.4 1.0
C3 B:6Z9302 2.4 13.2 1.0
C15 B:6Z9302 2.4 20.2 1.0
N16 B:6Z9302 2.7 23.9 1.0
S2 B:6Z9302 3.0 9.8 1.0
O30 B:6Z9302 3.0 9.7 1.0
C17 B:6Z9302 3.1 25.4 1.0
O1 B:6Z9302 3.3 12.2 1.0
CD2 B:LEU197 3.3 11.8 1.0
C4 B:6Z9302 3.6 14.7 1.0
C8 B:6Z9302 3.7 20.5 1.0
CG2 B:VAL119 4.0 7.4 1.0
C18 B:6Z9302 4.1 24.2 1.0
C22 B:6Z9302 4.1 34.5 1.0
C6 B:6Z9302 4.1 19.5 1.0
C23 B:6Z9302 4.1 41.8 1.0
CE1 B:HIS91 4.4 4.0 1.0
N29 B:6Z9302 4.5 8.7 1.0
CG1 B:VAL119 4.5 9.1 1.0
CG B:LEU197 4.5 8.9 1.0
F5 B:6Z9302 4.8 16.7 1.0
CB B:LEU197 4.9 6.7 1.0
CD1 B:LEU197 4.9 10.2 1.0
CB B:VAL119 5.0 7.2 1.0
NE2 B:GLN89 5.0 13.4 1.0

Fluorine binding site 8 out of 15 in 5llp

Go back to Fluorine Binding Sites List in 5llp
Fluorine binding site 8 out of 15 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:22.9
occ:1.00
 F7 B:6Z9302 0.0 22.9 1.0
C6 B:6Z9302 1.4 19.5 1.0
C4 B:6Z9302 2.4 14.7 1.0
C8 B:6Z9302 2.4 20.5 1.0
F5 B:6Z9302 2.5 16.7 1.0
O14 B:6Z9302 2.8 27.7 1.0
S9 B:6Z9302 2.9 26.7 1.0
O B:HOH439 3.5 20.4 1.0
CG2 B:THR199 3.5 8.4 1.0
CB B:SER67 3.6 15.8 1.0
C11 B:6Z9302 3.7 27.8 1.0
C15 B:6Z9302 3.7 20.2 1.0
C3 B:6Z9302 3.7 13.2 1.0
OG1 B:THR199 3.9 11.5 1.0
O B:HOH553 4.0 16.2 1.0
OG B:SER67 4.1 20.2 1.0
C27 B:6Z9302 4.2 16.4 1.0
O B:HOH422 4.2 17.4 1.0
CB B:THR199 4.2 7.6 1.0
C12 B:6Z9302 4.2 34.1 1.0
O10 B:6Z9302 4.4 29.9 1.0
CD2 B:HIS91 4.7 4.0 1.0
NE2 B:HIS91 4.7 3.2 1.0
N16 B:6Z9302 4.9 23.9 1.0
CE1 B:HIS93 5.0 5.1 1.0
CA B:SER67 5.0 16.6 1.0
CE1 B:HIS91 5.0 4.0 1.0

Fluorine binding site 9 out of 15 in 5llp

Go back to Fluorine Binding Sites List in 5llp
Fluorine binding site 9 out of 15 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:16.7
occ:1.00
 F5 B:6Z9302 0.0 16.7 1.0
C4 B:6Z9302 1.4 14.7 1.0
C6 B:6Z9302 2.3 19.5 1.0
C3 B:6Z9302 2.4 13.2 1.0
F7 B:6Z9302 2.5 22.9 1.0
N29 B:6Z9302 2.7 8.7 1.0
ZN B:ZN301 3.0 4.9 1.0
CG2 B:THR199 3.2 8.4 1.0
CE1 B:HIS93 3.2 5.1 1.0
NE2 B:HIS91 3.3 3.2 1.0
S2 B:6Z9302 3.3 9.8 1.0
NE2 B:HIS93 3.4 3.8 1.0
C8 B:6Z9302 3.6 20.5 1.0
C27 B:6Z9302 3.6 16.4 1.0
CD2 B:HIS91 3.8 4.0 1.0
CE1 B:HIS91 3.9 4.0 1.0
OG1 B:THR198 4.0 5.4 1.0
OG1 B:THR199 4.0 11.5 1.0
C15 B:6Z9302 4.1 20.2 1.0
O1 B:6Z9302 4.2 12.2 1.0
O30 B:6Z9302 4.2 9.7 1.0
CB B:THR199 4.3 7.6 1.0
O B:HOH422 4.3 17.4 1.0
O B:HOH553 4.4 16.2 1.0
ND1 B:HIS93 4.5 4.5 1.0
CG B:HIS91 4.7 3.7 1.0
ND1 B:HIS91 4.7 4.1 1.0
F28 B:6Z9302 4.8 15.3 1.0
O B:HOH413 4.8 8.8 1.0
CD2 B:HIS93 4.8 3.9 1.0
OH B:TYR6 4.8 8.0 1.0
O B:HOH439 4.8 20.4 1.0
N B:THR199 4.8 6.5 1.0
S9 B:6Z9302 5.0 26.7 1.0

Fluorine binding site 10 out of 15 in 5llp

Go back to Fluorine Binding Sites List in 5llp
Fluorine binding site 10 out of 15 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 3- [(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2- Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:16.8
occ:1.00
 F28 C:6Z9302 0.0 16.8 1.0
C27 C:6Z9302 1.4 17.2 1.0
C3 C:6Z9302 2.3 15.7 1.0
C15 C:6Z9302 2.4 23.1 1.0
N16 C:6Z9302 2.8 23.6 1.0
S2 C:6Z9302 2.9 12.3 1.0
O30 C:6Z9302 3.0 12.0 1.0
C17 C:6Z9302 3.0 26.8 1.0
CD2 C:LEU197 3.1 12.2 1.0
O1 C:6Z9302 3.2 14.4 1.0
C4 C:6Z9302 3.6 15.1 1.0
C23 C:6Z9302 3.6 34.1 1.0
C8 C:6Z9302 3.7 21.2 1.0
C22 C:6Z9302 3.8 29.4 1.0
CG2 C:VAL119 3.9 8.3 1.0
C18 C:6Z9302 4.1 30.4 1.0
CG1 C:VAL119 4.1 8.4 1.0
C6 C:6Z9302 4.2 19.3 1.0
CE1 C:HIS91 4.3 7.4 1.0
CG C:LEU197 4.4 9.4 1.0
N29 C:6Z9302 4.5 10.1 1.0
CB C:VAL119 4.7 7.0 1.0
F5 C:6Z9302 4.8 16.2 1.0
CB C:LEU197 4.8 8.0 1.0
CD1 C:LEU197 4.8 11.4 1.0
OG1 C:THR199 4.8 12.8 1.0
C24 C:6Z9302 5.0 34.9 1.0
NE2 C:GLN89 5.0 17.9 1.0

Reference:

A.Smirnov, A.Zubriene, E.Manakova, S.Grazulis, D.Matulis. Crystal Structure Correlations with the Intrinsic Thermodynamics of Human Carbonic Anhydrase Inhibitor Binding. Peerj V. 6 E4412 2018.
ISSN: ESSN 2167-8359
PubMed: 29503769
DOI: 10.7717/PEERJ.4412
Page generated: Thu Aug 1 11:24:09 2024

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