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Fluorine in PDB 1g4j: Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide

Enzymatic activity of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide

All present enzymatic activity of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide, PDB code: 1g4j was solved by C.-Y.Kim, J.S.Chang, J.B.Doyon, T.T.Baird Jr., C.A.Fierke, 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 / 1.84
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.840, 41.820, 72.890, 90.00, 104.77, 90.00
R / Rfree (%) 18.3 / 23.3

Other elements in 1g4j:

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)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, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide (pdb code 1g4j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide, PDB code: 1g4j:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 1g4j

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Fluorine binding site 1 out of 10 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)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, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:1.3
occ:1.00
 F21 A:FFB555 0.0 1.3 1.0
C16 A:FFB555 1.3 37.6 1.0
C17 A:FFB555 2.4 39.9 1.0
C15 A:FFB555 2.4 38.2 1.0
N09 A:FFB555 2.6 28.7 1.0
F22 A:FFB555 2.8 -5.9 1.0
C10 A:FFB555 2.8 32.6 1.0
F22 A:FFB666 2.8 -0.6 1.0
C17 A:FFB666 3.0 37.9 1.0
C07 A:FFB555 3.1 25.7 1.0
O08 A:FFB555 3.1 27.6 1.0
C18 A:FFB666 3.5 38.8 1.0
C16 A:FFB666 3.6 36.7 1.0
C18 A:FFB555 3.7 40.7 1.0
F23 A:FFB666 3.7 -1.2 1.0
C20 A:FFB555 3.7 40.6 1.0
F21 A:FFB666 3.9 -5.7 1.0
CD1 A:LEU198 4.1 13.3 1.0
C06 A:FFB555 4.2 18.0 1.0
C19 A:FFB555 4.2 42.0 1.0
CG1 A:VAL135 4.3 17.6 1.0
C19 A:FFB666 4.4 39.6 1.0
C15 A:FFB666 4.4 40.0 1.0
CD A:PRO202 4.8 12.5 1.0
C20 A:FFB666 4.8 38.0 1.0
O A:HOH301 4.8 24.2 1.0
F23 A:FFB555 4.8 7.8 1.0
F25 A:FFB555 4.9 3.2 1.0
C01 A:FFB555 4.9 15.5 1.0
CG A:PRO202 4.9 13.3 1.0

Fluorine binding site 2 out of 10 in 1g4j

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Fluorine binding site 2 out of 10 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)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, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:-5.9
occ:1.00
 F22 A:FFB555 0.0 -5.9 1.0
C17 A:FFB555 1.3 39.9 1.0
C18 A:FFB555 2.4 40.7 1.0
C16 A:FFB555 2.4 37.6 1.0
F23 A:FFB555 2.8 7.8 1.0
F21 A:FFB555 2.8 1.3 1.0
F22 A:FFB666 3.4 -0.6 1.0
CD1 A:LEU204 3.7 14.3 1.0
C15 A:FFB555 3.7 38.2 1.0
C19 A:FFB555 3.7 42.0 1.0
CG A:PRO202 3.9 13.3 1.0
CG2 A:VAL135 4.0 17.3 1.0
CG1 A:VAL135 4.2 17.6 1.0
C20 A:FFB555 4.2 40.6 1.0
CB A:VAL135 4.4 18.8 1.0
C17 A:FFB666 4.4 37.9 1.0
CD A:PRO202 4.5 12.5 1.0
F24 A:FFB555 4.8 1.0 1.0
C10 A:FFB555 4.9 32.6 1.0
F21 A:FFB666 5.0 -5.7 1.0

Fluorine binding site 3 out of 10 in 1g4j

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Fluorine binding site 3 out of 10 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)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, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:7.8
occ:1.00
 F23 A:FFB555 0.0 7.8 1.0
C18 A:FFB555 1.3 40.7 1.0
C19 A:FFB555 2.4 42.0 1.0
C17 A:FFB555 2.4 39.9 1.0
F22 A:FFB555 2.8 -5.9 1.0
F24 A:FFB555 2.8 1.0 1.0
C20 A:FFB555 3.7 40.6 1.0
C16 A:FFB555 3.7 37.6 1.0
C15 A:FFB555 4.2 38.2 1.0
CG A:PRO202 4.3 13.3 1.0
CD A:PRO202 4.6 12.5 1.0
F25 A:FFB555 4.8 3.2 1.0
F21 A:FFB555 4.8 1.3 1.0

Fluorine binding site 4 out of 10 in 1g4j

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Fluorine binding site 4 out of 10 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)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, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:1.0
occ:1.00
 F24 A:FFB555 0.0 1.0 1.0
C19 A:FFB555 1.3 42.0 1.0
C20 A:FFB555 2.4 40.6 1.0
C18 A:FFB555 2.4 40.7 1.0
F25 A:FFB555 2.7 3.2 1.0
F23 A:FFB555 2.8 7.8 1.0
C15 A:FFB555 3.7 38.2 1.0
C17 A:FFB555 3.7 39.9 1.0
C16 A:FFB555 4.2 37.6 1.0
F22 A:FFB555 4.8 -5.9 1.0
C10 A:FFB555 4.9 32.6 1.0

Fluorine binding site 5 out of 10 in 1g4j

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Fluorine binding site 5 out of 10 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)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, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:3.2
occ:1.00
 F25 A:FFB555 0.0 3.2 1.0
C20 A:FFB555 1.3 40.6 1.0
C19 A:FFB555 2.4 42.0 1.0
C15 A:FFB555 2.4 38.2 1.0
F24 A:FFB555 2.7 1.0 1.0
C10 A:FFB555 2.9 32.6 1.0
C18 A:FFB555 3.7 40.7 1.0
C16 A:FFB555 3.7 37.6 1.0
N09 A:FFB555 4.1 28.7 1.0
C17 A:FFB555 4.2 39.9 1.0
O A:HOH301 4.3 24.2 1.0
O A:HOH360 4.6 44.0 1.0
F23 A:FFB555 4.8 7.8 1.0
F21 A:FFB666 4.8 -5.7 1.0
F21 A:FFB555 4.9 1.3 1.0

Fluorine binding site 6 out of 10 in 1g4j

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Fluorine binding site 6 out of 10 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)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, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:-5.7
occ:1.00
 F21 A:FFB666 0.0 -5.7 1.0
C16 A:FFB666 1.3 36.7 1.0
C15 A:FFB666 2.4 40.0 1.0
C17 A:FFB666 2.4 37.9 1.0
F22 A:FFB666 2.8 -0.6 1.0
C10 A:FFB666 2.8 40.0 1.0
N09 A:FFB666 3.4 41.5 1.0
O A:HOH414 3.4 42.3 1.0
O A:HOH392 3.4 50.7 1.0
C15 A:FFB555 3.6 38.2 1.0
C16 A:FFB555 3.7 37.6 1.0
C18 A:FFB666 3.7 38.8 1.0
C20 A:FFB666 3.7 38.0 1.0
C10 A:FFB555 3.8 32.6 1.0
F21 A:FFB555 3.9 1.3 1.0
C20 A:FFB555 4.2 40.6 1.0
C19 A:FFB666 4.2 39.6 1.0
C17 A:FFB555 4.3 39.9 1.0
O08 A:FFB555 4.4 27.6 1.0
C19 A:FFB555 4.7 42.0 1.0
C07 A:FFB666 4.8 44.5 1.0
C18 A:FFB555 4.8 40.7 1.0
F25 A:FFB555 4.8 3.2 1.0
F23 A:FFB666 4.8 -1.2 1.0
N09 A:FFB555 4.8 28.7 1.0
F25 A:FFB666 4.9 4.8 1.0
F22 A:FFB555 5.0 -5.9 1.0

Fluorine binding site 7 out of 10 in 1g4j

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Fluorine binding site 7 out of 10 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:-0.6
occ:1.00
 F22 A:FFB666 0.0 -0.6 1.0
C17 A:FFB666 1.3 37.9 1.0
C16 A:FFB666 2.4 36.7 1.0
C18 A:FFB666 2.4 38.8 1.0
F23 A:FFB666 2.8 -1.2 1.0
F21 A:FFB666 2.8 -5.7 1.0
F21 A:FFB555 2.8 1.3 1.0
C16 A:FFB555 3.2 37.6 1.0
F22 A:FFB555 3.4 -5.9 1.0
C17 A:FFB555 3.5 39.9 1.0
CG1 A:VAL135 3.6 17.6 1.0
C15 A:FFB666 3.7 40.0 1.0
C19 A:FFB666 3.7 39.6 1.0
C15 A:FFB555 4.2 38.2 1.0
C20 A:FFB666 4.2 38.0 1.0
CG1 A:VAL131 4.3 17.9 1.0
CG2 A:VAL135 4.4 17.3 1.0
O A:VAL131 4.4 10.3 1.0
O08 A:FFB555 4.5 27.6 1.0
C18 A:FFB555 4.6 40.7 1.0
CB A:VAL135 4.6 18.8 1.0
CB A:VAL131 4.6 16.6 1.0
C A:VAL131 4.6 13.6 1.0
C10 A:FFB555 4.7 32.6 1.0
F24 A:FFB666 4.8 6.3 1.0
N A:GLY132 4.9 14.8 1.0
C10 A:FFB666 4.9 40.0 1.0
O A:HOH414 4.9 42.3 1.0
CA A:GLY132 4.9 15.5 1.0

Fluorine binding site 8 out of 10 in 1g4j

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Fluorine binding site 8 out of 10 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:-1.2
occ:1.00
 F23 A:FFB666 0.0 -1.2 1.0
C18 A:FFB666 1.3 38.8 1.0
C19 A:FFB666 2.4 39.6 1.0
C17 A:FFB666 2.4 37.9 1.0
F24 A:FFB666 2.8 6.3 1.0
F22 A:FFB666 2.8 -0.6 1.0
CG1 A:VAL135 2.9 17.6 1.0
CG1 A:VAL131 3.0 17.9 1.0
C20 A:FFB666 3.7 38.0 1.0
C16 A:FFB666 3.7 36.7 1.0
F21 A:FFB555 3.7 1.3 1.0
CD1 A:LEU141 3.8 16.1 1.0
CD2 A:LEU141 3.9 12.9 1.0
O08 A:FFB555 4.1 27.6 1.0
CB A:VAL131 4.2 16.6 1.0
O A:VAL131 4.2 10.3 1.0
C15 A:FFB666 4.2 40.0 1.0
O A:HOH413 4.3 73.0 1.0
CG A:LEU141 4.3 13.8 1.0
CB A:VAL135 4.4 18.8 1.0
C A:VAL131 4.7 13.6 1.0
F25 A:FFB666 4.8 4.8 1.0
F21 A:FFB666 4.8 -5.7 1.0
C07 A:FFB555 4.9 25.7 1.0
C16 A:FFB555 4.9 37.6 1.0
CA A:VAL131 4.9 15.3 1.0

Fluorine binding site 9 out of 10 in 1g4j

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Fluorine binding site 9 out of 10 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:6.3
occ:1.00
 F24 A:FFB666 0.0 6.3 1.0
C19 A:FFB666 1.3 39.6 1.0
C20 A:FFB666 2.4 38.0 1.0
C18 A:FFB666 2.4 38.8 1.0
F25 A:FFB666 2.7 4.8 1.0
O A:HOH413 2.8 73.0 1.0
F23 A:FFB666 2.8 -1.2 1.0
CG1 A:VAL121 3.3 7.6 1.0
O08 A:FFB555 3.6 27.6 1.0
CG1 A:VAL131 3.6 17.9 1.0
CG2 A:ILE91 3.6 10.5 1.0
C15 A:FFB666 3.7 40.0 1.0
C17 A:FFB666 3.7 37.9 1.0
CD1 A:LEU141 4.2 16.1 1.0
C16 A:FFB666 4.2 36.7 1.0
C05 A:FFB555 4.3 15.0 1.0
CD2 A:LEU141 4.3 12.9 1.0
CB A:VAL121 4.4 6.8 1.0
CD1 A:ILE91 4.5 13.5 1.0
C07 A:FFB555 4.6 25.7 1.0
F22 A:FFB666 4.8 -0.6 1.0
C10 A:FFB666 4.9 40.0 1.0
CB A:ILE91 4.9 8.2 1.0
CB A:VAL131 4.9 16.6 1.0
CG A:GLN92 4.9 11.3 1.0
C06 A:FFB555 4.9 18.0 1.0
CG A:LEU141 5.0 13.8 1.0
NE2 A:GLN92 5.0 19.6 1.0

Fluorine binding site 10 out of 10 in 1g4j

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Fluorine binding site 10 out of 10 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 3,4,5,6-Pentafluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:4.8
occ:1.00
 F25 A:FFB666 0.0 4.8 1.0
C20 A:FFB666 1.3 38.0 1.0
C19 A:FFB666 2.4 39.6 1.0
C15 A:FFB666 2.4 40.0 1.0
F24 A:FFB666 2.7 6.3 1.0
C10 A:FFB666 2.8 40.0 1.0
CG A:GLN92 3.2 11.3 1.0
O08 A:FFB555 3.5 27.6 1.0
NE2 A:GLN92 3.5 19.6 1.0
O08 A:FFB666 3.6 43.7 1.0
CG2 A:ILE91 3.6 10.5 1.0
CD1 A:ILE91 3.6 13.5 1.0
C18 A:FFB666 3.7 38.8 1.0
N09 A:FFB666 3.7 41.5 1.0
C16 A:FFB666 3.7 36.7 1.0
C07 A:FFB666 3.8 44.5 1.0
CD A:GLN92 3.9 16.5 1.0
CG1 A:ILE91 4.0 11.8 1.0
C17 A:FFB666 4.2 37.9 1.0
CB A:GLN92 4.4 8.3 1.0
CB A:ILE91 4.5 8.2 1.0
C07 A:FFB555 4.6 25.7 1.0
O A:HOH427 4.7 33.3 1.0
C06 A:FFB666 4.7 44.1 1.0
C05 A:FFB555 4.7 15.0 1.0
CG1 A:VAL121 4.7 7.6 1.0
F23 A:FFB666 4.8 -1.2 1.0
O A:HOH413 4.8 73.0 1.0
F21 A:FFB666 4.9 -5.7 1.0

Reference:

C.-Y.Kim, J.S.Chang, J.B.Doyon, T.T.Baird Jr., C.A.Fierke, A.Jain, D.W.Christianson. Contribution of Flourine to Protein-Ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc. V. 122 12125 2000.
ISSN: ISSN 0002-7863
DOI: 10.1021/JA002627N
Page generated: Wed Jul 31 11:22:03 2024

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