Chlorine in PDB 8rar: Crystal Structure of Chimeric Human Carbonic Anhydrase IX with N- Butyl-4-Chloro-2-(Cyclohexylsulfanyl)-5-Sulfamoylbenzamide

Enzymatic activity of Crystal Structure of Chimeric Human Carbonic Anhydrase IX with N- Butyl-4-Chloro-2-(Cyclohexylsulfanyl)-5-Sulfamoylbenzamide

All present enzymatic activity of Crystal Structure of Chimeric Human Carbonic Anhydrase IX with N- Butyl-4-Chloro-2-(Cyclohexylsulfanyl)-5-Sulfamoylbenzamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Chimeric Human Carbonic Anhydrase IX with N- Butyl-4-Chloro-2-(Cyclohexylsulfanyl)-5-Sulfamoylbenzamide, PDB code: 8rar was solved by E.N.Manakova, A.Smirnov, V.Paketuryte, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.82 / 1.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.132, 41.269, 72.402, 90, 104.34, 90
R / Rfree (%) 14.1 / 18

Other elements in 8rar:

The structure of Crystal Structure of Chimeric Human Carbonic Anhydrase IX with N- Butyl-4-Chloro-2-(Cyclohexylsulfanyl)-5-Sulfamoylbenzamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Chimeric Human Carbonic Anhydrase IX with N- Butyl-4-Chloro-2-(Cyclohexylsulfanyl)-5-Sulfamoylbenzamide (pdb code 8rar). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Chimeric Human Carbonic Anhydrase IX with N- Butyl-4-Chloro-2-(Cyclohexylsulfanyl)-5-Sulfamoylbenzamide, PDB code: 8rar:

Chlorine binding site 1 out of 1 in 8rar

Go back to Chlorine Binding Sites List in 8rar
Chlorine binding site 1 out of 1 in the Crystal Structure of Chimeric Human Carbonic Anhydrase IX with N- Butyl-4-Chloro-2-(Cyclohexylsulfanyl)-5-Sulfamoylbenzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Chimeric Human Carbonic Anhydrase IX with N- Butyl-4-Chloro-2-(Cyclohexylsulfanyl)-5-Sulfamoylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:14.0
occ:1.00
 CL11 A:YNF302 0.0 14.0 1.0
C1 A:YNF302 1.7 12.7 1.0
C2 A:YNF302 2.7 13.9 1.0
C6 A:YNF302 2.7 11.9 1.0
O9 A:YNF302 3.2 10.6 1.0
S7 A:YNF302 3.3 11.0 1.0
O10 A:YNF302 3.3 11.2 1.0
CG2 A:VAL142 3.5 13.1 1.0
CD1 A:LEU197 3.7 15.7 1.0
CG A:LEU197 3.8 14.1 1.0
CD2 A:LEU140 3.8 14.1 0.5
CG1 A:VAL121 3.9 13.3 1.0
CD1 A:LEU140 4.0 16.4 0.5
C3 A:YNF302 4.0 13.9 1.0
C5 A:YNF302 4.0 12.9 1.0
CG2 A:VAL121 4.1 12.0 1.0
CG2 A:VAL206 4.1 11.9 1.0
CA A:LEU197 4.5 10.8 1.0
C4 A:YNF302 4.5 13.3 1.0
CB A:VAL121 4.6 11.2 1.0
CB A:LEU197 4.7 11.9 1.0
CD2 A:LEU197 4.8 17.9 1.0
CB A:VAL142 4.8 11.1 1.0
N8 A:YNF302 5.0 11.4 1.0

Reference:

V.Paketuryte-Latve, A.Smirnov, E.Manakova, L.Baranauskiene, V.Petrauskas, A.Zubriene, J.Matuliene, V.Dudutiene, E.Capkauskaite, A.Zaksauskas, J.Leitans, S.Grazulis, K.Tars, D.Matulis. From X-Ray Crystallographic Structure to Intrinsic Thermodynamics of Protein-Ligand Binding Using Carbonic Anhydrase Isozymes As A Model System. Iucrj V. 11 556 2024.
ISSN: ESSN 2052-2525
PubMed: 38856178
DOI: 10.1107/S2052252524004627
Page generated: Thu Oct 31 17:59:50 2024

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