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Fluorine in PDB 1i9o: Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide

Enzymatic activity of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide

All present enzymatic activity of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide, PDB code: 1i9o was solved by C.-Y.Kim, P.P.Chandra, A.Jain, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.86
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 43.060, 42.414, 73.116, 90.00, 104.99, 90.00
R / Rfree (%) 21.2 / 27.8

Other elements in 1i9o:

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide also contains other interesting chemical elements:

Mercury (Hg) 1 atom
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide (pdb code 1i9o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide, PDB code: 1i9o:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1i9o

Go back to Fluorine Binding Sites List in 1i9o
Fluorine binding site 1 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:23.0
occ:1.00
 F21 A:IOC555 0.0 23.0 1.0
C18 A:IOC555 1.2 20.2 1.0
C17 A:IOC555 2.4 20.1 1.0
C19 A:IOC555 2.4 19.9 1.0
F23 A:IOC555 2.8 22.1 1.0
CD1 A:LEU204 3.4 14.2 1.0
CG A:PRO202 3.5 13.4 1.0
C20 A:IOC555 3.7 19.6 1.0
C16 A:IOC555 3.7 18.8 1.0
C15 A:IOC555 4.2 20.6 1.0
CG2 A:VAL135 4.2 11.9 1.0
CD A:PRO202 4.3 11.3 1.0
CG A:LEU204 4.3 13.6 1.0
CB A:PRO202 4.6 11.8 1.0
CB A:VAL135 4.7 15.9 1.0
F22 A:IOC555 4.7 17.7 1.0
CD2 A:LEU204 4.9 15.3 1.0
CG1 A:VAL135 4.9 15.1 1.0

Fluorine binding site 2 out of 6 in 1i9o

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Fluorine binding site 2 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:17.7
occ:1.00
 F22 A:IOC555 0.0 17.7 1.0
C16 A:IOC555 1.2 18.8 1.0
C17 A:IOC555 2.4 20.1 1.0
C15 A:IOC555 2.4 20.6 1.0
F23 A:IOC555 2.8 22.1 1.0
C10 A:IOC555 2.9 20.1 1.0
C07 A:IOC555 2.9 18.2 1.0
N09 A:IOC555 2.9 19.4 1.0
O08 A:IOC555 3.1 17.8 1.0
O A:HOH282 3.2 30.9 1.0
C19 A:IOC666 3.5 22.1 1.0
CD1 A:LEU198 3.5 13.3 1.0
C06 A:IOC555 3.5 14.9 1.0
C18 A:IOC666 3.6 21.8 1.0
C18 A:IOC555 3.7 20.2 1.0
C20 A:IOC555 3.7 19.6 1.0
F21 A:IOC666 3.8 21.4 1.0
C20 A:IOC666 4.0 21.1 1.0
C01 A:IOC555 4.1 14.5 1.0
C17 A:IOC666 4.2 23.2 1.0
C19 A:IOC555 4.2 19.9 1.0
CD2 A:LEU198 4.3 12.4 1.0
C05 A:IOC555 4.3 14.7 1.0
CG A:LEU198 4.5 12.8 1.0
C15 A:IOC666 4.6 22.6 1.0
CG1 A:VAL135 4.7 15.1 1.0
F21 A:IOC555 4.7 23.0 1.0
C16 A:IOC666 4.7 21.1 1.0
F23 A:IOC666 4.9 19.7 1.0

Fluorine binding site 3 out of 6 in 1i9o

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Fluorine binding site 3 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:22.1
occ:1.00
 F23 A:IOC555 0.0 22.1 1.0
C17 A:IOC555 1.4 20.1 1.0
C16 A:IOC555 2.5 18.8 1.0
C18 A:IOC555 2.5 20.2 1.0
F22 A:IOC555 2.8 17.7 1.0
F21 A:IOC555 2.8 23.0 1.0
CD1 A:LEU204 3.0 14.2 1.0
CG1 A:VAL135 3.1 15.1 1.0
CD1 A:LEU198 3.4 13.3 1.0
CB A:VAL135 3.5 15.9 1.0
C15 A:IOC555 3.8 20.6 1.0
C19 A:IOC555 3.8 19.9 1.0
CG A:LEU204 3.9 13.6 1.0
CG2 A:VAL135 3.9 11.9 1.0
CG A:PRO202 4.3 13.4 1.0
C20 A:IOC555 4.3 19.6 1.0
C19 A:IOC666 4.4 22.1 1.0
F21 A:IOC666 4.6 21.4 1.0
CB A:LEU204 4.6 11.6 1.0
CG A:LEU198 4.7 12.8 1.0
CD A:PRO202 4.8 11.3 1.0
C18 A:IOC666 4.8 21.8 1.0
CA A:VAL135 4.9 15.7 1.0
C10 A:IOC555 5.0 20.1 1.0

Fluorine binding site 4 out of 6 in 1i9o

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Fluorine binding site 4 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:21.4
occ:1.00
 F21 A:IOC666 0.0 21.4 1.0
C18 A:IOC666 1.2 21.8 1.0
C19 A:IOC666 2.3 22.1 1.0
C17 A:IOC666 2.4 23.2 1.0
O A:HOH278 2.6 33.0 1.0
F23 A:IOC666 2.8 19.7 1.0
O A:HOH282 2.9 30.9 1.0
CG1 A:VAL135 3.5 15.1 1.0
C20 A:IOC666 3.6 21.1 1.0
CD2 A:LEU141 3.6 15.7 1.0
C16 A:IOC666 3.7 21.1 1.0
CD1 A:LEU141 3.8 15.0 1.0
F22 A:IOC555 3.8 17.7 1.0
C15 A:IOC666 4.2 22.6 1.0
CG A:LEU141 4.3 13.3 1.0
CB A:VAL131 4.5 16.6 1.0
C16 A:IOC555 4.5 18.8 1.0
O08 A:IOC555 4.5 17.8 1.0
O A:VAL131 4.5 12.8 1.0
F23 A:IOC555 4.6 22.1 1.0
F22 A:IOC666 4.7 21.6 1.0
C17 A:IOC555 4.9 20.1 1.0
CB A:VAL135 5.0 15.9 1.0

Fluorine binding site 5 out of 6 in 1i9o

Go back to Fluorine Binding Sites List in 1i9o
Fluorine binding site 5 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:21.6
occ:1.00
 F22 A:IOC666 0.0 21.6 1.0
C16 A:IOC666 1.2 21.1 1.0
C17 A:IOC666 2.4 23.2 1.0
C15 A:IOC666 2.4 22.6 1.0
O08 A:IOC666 2.7 23.6 1.0
F23 A:IOC666 2.8 19.7 1.0
C10 A:IOC666 2.9 22.0 1.0
C07 A:IOC666 3.1 23.1 1.0
O A:HOH336 3.1 26.9 1.0
O08 A:IOC555 3.2 17.8 1.0
N09 A:IOC666 3.3 23.3 1.0
CG A:GLN92 3.4 12.6 1.0
C18 A:IOC666 3.7 21.8 1.0
C20 A:IOC666 3.7 21.1 1.0
CD1 A:ILE91 3.8 13.8 1.0
NE2 A:GLN92 4.0 15.4 1.0
C06 A:IOC666 4.0 22.5 1.0
CG2 A:ILE91 4.1 10.1 1.0
CG1 A:ILE91 4.1 12.5 1.0
C19 A:IOC666 4.2 22.1 1.0
CD A:GLN92 4.3 14.2 1.0
C07 A:IOC555 4.4 18.2 1.0
CB A:GLN92 4.5 10.3 1.0
C05 A:IOC666 4.5 23.0 1.0
O A:HOH282 4.6 30.9 1.0
F21 A:IOC666 4.7 21.4 1.0
CB A:ILE91 4.8 9.1 1.0
O A:HOH300 5.0 29.2 1.0
C01 A:IOC666 5.0 21.9 1.0

Fluorine binding site 6 out of 6 in 1i9o

Go back to Fluorine Binding Sites List in 1i9o
Fluorine binding site 6 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:19.7
occ:1.00
 F23 A:IOC666 0.0 19.7 1.0
C17 A:IOC666 1.4 23.2 1.0
C16 A:IOC666 2.5 21.1 1.0
C18 A:IOC666 2.5 21.8 1.0
O A:HOH282 2.7 30.9 1.0
F22 A:IOC666 2.8 21.6 1.0
F21 A:IOC666 2.8 21.4 1.0
CG1 A:VAL121 3.2 7.0 1.0
CG2 A:ILE91 3.3 10.1 1.0
O A:HOH278 3.6 33.0 1.0
O08 A:IOC555 3.7 17.8 1.0
C15 A:IOC666 3.8 22.6 1.0
C19 A:IOC666 3.8 22.1 1.0
CD1 A:ILE91 4.3 13.8 1.0
CB A:VAL121 4.3 6.0 1.0
C20 A:IOC666 4.3 21.1 1.0
C05 A:IOC555 4.5 14.7 1.0
CG A:GLN92 4.5 12.6 1.0
CB A:ILE91 4.6 9.1 1.0
CG1 A:ILE91 4.7 12.5 1.0
C07 A:IOC555 4.7 18.2 1.0
CD2 A:LEU141 4.8 15.7 1.0
NE2 A:GLN92 4.9 15.4 1.0
F22 A:IOC555 4.9 17.7 1.0
C10 A:IOC666 5.0 22.0 1.0

Reference:

C.Y.Kim, P.P.Chandra, A.Jain, D.W.Christianson. Fluoroaromatic-Fluoroaromatic Interactions Between Inhibitors Bound in the Crystal Lattice of Human Carbonic Anhydrase II. J.Am.Chem.Soc. V. 123 9620 2001.
ISSN: ISSN 0002-7863
PubMed: 11572683
DOI: 10.1021/JA011034P
Page generated: Wed Jul 31 11:35:54 2024

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