Atomistry » Fluorine » PDB 1fko-1h1d » 1g53
Atomistry »
  Fluorine »
    PDB 1fko-1h1d »
      1g53 »

Fluorine in PDB 1g53: Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide

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

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

Protein crystallography data

The structure of Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide, PDB code: 1g53 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 / 1.94
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.720, 41.970, 72.730, 90.00, 104.57, 90.00
R / Rfree (%) 19.8 / 26.2

Other elements in 1g53:

The structure of Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)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 Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide (pdb code 1g53). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide, PDB code: 1g53:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 1g53

Go back to Fluorine Binding Sites List in 1g53
Fluorine binding site 1 out of 2 in the Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)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 Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:-3.0
occ:1.00
F21 A:F6B555 0.0 -3.0 1.0
C16 A:F6B555 1.3 31.4 1.0
C17 A:F6B555 2.4 33.6 1.0
C15 A:F6B555 2.4 28.9 1.0
C10 A:F6B555 2.8 28.3 1.0
N09 A:F6B555 3.5 21.4 1.0
O A:HOH350 3.6 35.0 1.0
C18 A:F6B555 3.7 34.2 1.0
C20 A:F6B555 3.7 28.7 1.0
O A:HOH371 4.1 19.1 1.0
C19 A:F6B555 4.2 29.7 1.0
O A:HOH385 4.7 48.4 1.0
CD A:PRO202 4.8 9.4 1.0
F22 A:F6B555 4.9 1.3 1.0
C07 A:F6B555 4.9 18.1 1.0

Fluorine binding site 2 out of 2 in 1g53

Go back to Fluorine Binding Sites List in 1g53
Fluorine binding site 2 out of 2 in the Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)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 Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:1.3
occ:1.00
F22 A:F6B555 0.0 1.3 1.0
C20 A:F6B555 1.3 28.7 1.0
C19 A:F6B555 2.4 29.7 1.0
C15 A:F6B555 2.4 28.9 1.0
C10 A:F6B555 2.8 28.3 1.0
CE2 A:PHE131 3.2 18.4 1.0
N09 A:F6B555 3.5 21.4 1.0
CZ A:PHE131 3.6 21.2 1.0
O08 A:F6B555 3.6 19.5 1.0
C07 A:F6B555 3.7 18.1 1.0
C18 A:F6B555 3.7 34.2 1.0
CG1 A:VAL135 3.7 13.9 1.0
C16 A:F6B555 3.7 31.4 1.0
CD1 A:LEU198 4.1 14.5 1.0
C17 A:F6B555 4.2 33.6 1.0
CD2 A:PHE131 4.4 20.8 1.0
CB A:VAL135 4.4 18.6 1.0
CG2 A:VAL135 4.6 14.5 1.0
C06 A:F6B555 4.6 12.7 1.0
F21 A:F6B555 4.9 -3.0 1.0
CD2 A:LEU198 4.9 14.1 1.0
CE1 A:PHE131 4.9 17.6 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: Sun Dec 13 11:29:43 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy