Chlorine in PDB 7q0d: Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate

Enzymatic activity of Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate

All present enzymatic activity of Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate, PDB code: 7q0d was solved by V.Paketuryte-Latve, 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) 55.16 / 1.24
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.039, 73.235, 120.473, 90, 90, 90
R / Rfree (%) 13.1 / 15.8

Other elements in 7q0d:

The structure of Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate (pdb code 7q0d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate, PDB code: 7q0d:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7q0d

Go back to Chlorine Binding Sites List in 7q0d
Chlorine binding site 1 out of 4 in the Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:13.0
occ:0.50
 CL1 A:84Z302 0.0 13.0 0.5
C1 A:84Z302 1.8 12.3 0.5
CD2 A:LEU198 2.5 9.9 0.5
C2 A:84Z302 2.6 13.1 0.5
C5 A:84Z302 2.7 10.5 0.5
C6 A:84Z302 2.8 11.1 0.5
C6 A:84Z302 3.0 8.4 0.5
O9 A:84Z302 3.0 6.7 0.5
O9 A:84Z302 3.0 12.0 0.5
S7 A:84Z302 3.2 5.9 0.5
S7 A:84Z302 3.2 11.3 0.5
O8 A:84Z302 3.3 5.7 0.5
CG2 A:VAL143 3.3 9.3 1.0
O8 A:84Z302 3.3 13.4 0.5
CG2 A:VAL207 3.4 9.3 1.0
C4 A:84Z302 3.6 13.1 0.5
CD1 A:LEU198 3.7 13.9 0.5
O14 A:84Z302 3.8 21.1 0.5
CG A:LEU198 3.8 14.0 0.5
C3 A:84Z302 3.9 11.9 0.5
CG A:LEU198 3.9 11.6 0.5
C1 A:84Z302 3.9 11.0 0.5
CA A:LEU198 4.0 7.9 0.5
C5 A:84Z302 4.1 12.1 0.5
C12 A:84Z302 4.1 18.8 0.5
CD1 A:LEU141 4.1 11.1 1.0
C15 A:84Z302 4.2 38.2 0.5
CB A:LEU198 4.3 8.9 0.5
CA A:LEU198 4.3 7.7 0.5
C3 A:84Z302 4.4 15.6 0.5
C4 A:84Z302 4.5 13.9 0.5
C2 A:84Z302 4.5 15.3 0.5
CG1 A:VAL207 4.5 8.9 1.0
CB A:VAL207 4.6 8.4 1.0
CB A:VAL143 4.6 7.6 1.0
N A:LEU198 4.6 6.3 0.5
CB A:LEU198 4.7 11.2 0.5
N10 A:84Z302 4.7 6.6 0.5
N10 A:84Z302 4.8 13.1 0.5
CZ2 A:TRP209 4.9 8.7 1.0
CB A:LEU141 4.9 8.9 1.0
N A:LEU198 4.9 8.6 0.5
O13 A:84Z302 5.0 18.7 0.5
CL1 A:84Z302 5.0 10.2 0.5
CD2 A:LEU198 5.0 14.2 0.5

Chlorine binding site 2 out of 4 in 7q0d

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Chlorine binding site 2 out of 4 in the Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:10.2
occ:0.50
 CL1 A:84Z302 0.0 10.2 0.5
C1 A:84Z302 1.7 11.0 0.5
C2 A:84Z302 2.6 15.3 0.5
C5 A:84Z302 2.7 12.1 0.5
C6 A:84Z302 2.7 8.4 0.5
C6 A:84Z302 2.9 11.1 0.5
NE2 A:HIS200 3.0 17.0 1.0
N10 A:84Z302 3.0 13.1 0.5
N10 A:84Z302 3.1 6.6 0.5
CD2 A:HIS200 3.1 13.8 1.0
CG A:HIS200 3.2 11.7 1.0
CE1 A:HIS200 3.2 14.2 1.0
S7 A:84Z302 3.2 11.3 0.5
S7 A:84Z302 3.2 5.9 0.5
ND1 A:HIS200 3.3 12.1 1.0
O9 A:84Z302 3.3 6.7 0.5
O9 A:84Z302 3.3 12.0 0.5
N A:HIS200 3.4 9.1 1.0
N A:THR199 3.5 8.3 1.0
C4 A:84Z302 3.5 13.9 0.5
CG A:LEU198 3.7 14.0 0.5
CB A:LEU198 3.8 8.9 0.5
C1 A:84Z302 3.9 12.3 0.5
CB A:LEU198 3.9 11.2 0.5
O A:HIS200 3.9 9.9 1.0
C3 A:84Z302 3.9 15.6 0.5
CD2 A:LEU198 4.0 14.2 0.5
OG1 A:THR199 4.0 8.3 1.0
C5 A:84Z302 4.0 10.5 0.5
C12 A:84Z302 4.1 17.2 0.5
C A:THR199 4.1 9.1 1.0
CA A:HIS200 4.1 9.3 1.0
C A:LEU198 4.1 7.0 0.5
CB A:HIS200 4.1 10.4 1.0
C A:LEU198 4.1 8.9 0.5
CA A:LEU198 4.2 7.9 0.5
CA A:LEU198 4.2 7.7 0.5
CA A:THR199 4.2 8.6 1.0
C3 A:84Z302 4.4 11.9 0.5
C A:HIS200 4.4 8.8 1.0
CD2 A:LEU198 4.4 9.9 0.5
O14 A:84Z302 4.5 20.8 0.5
C4 A:84Z302 4.5 13.1 0.5
C2 A:84Z302 4.5 13.1 0.5
O8 A:84Z302 4.6 5.7 0.5
O8 A:84Z302 4.6 13.4 0.5
CG A:LEU198 4.6 11.6 0.5
O13 A:84Z302 4.7 17.7 0.5
CB A:THR199 4.8 8.4 1.0
ZN A:ZN301 4.8 7.5 1.0
O A:HOH656 4.9 15.1 1.0
CL1 A:84Z302 5.0 13.0 0.5

Chlorine binding site 3 out of 4 in 7q0d

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Chlorine binding site 3 out of 4 in the Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:15.4
occ:0.50
 CL1 B:84Z302 0.0 15.4 0.5
C1 B:84Z302 1.8 12.1 0.5
C5 B:84Z302 2.7 9.8 0.5
C2 B:84Z302 2.7 14.6 0.5
CD2 B:LEU198 2.7 22.2 1.0
C6 B:84Z302 2.8 12.2 0.5
C6 B:84Z302 3.0 8.4 0.5
O9 B:84Z302 3.0 10.7 0.5
O9 B:84Z302 3.0 10.0 0.5
O8 B:84Z302 3.2 10.6 0.5
S7 B:84Z302 3.2 9.6 0.5
CG2 B:VAL143 3.2 12.8 1.0
O8 B:84Z302 3.2 9.9 0.5
S7 B:84Z302 3.2 9.5 0.5
C4 B:84Z302 3.5 11.9 0.5
CG2 B:VAL207 3.5 11.8 1.0
O14 B:84Z302 3.6 14.7 0.5
C1 B:84Z302 3.9 8.8 0.5
C3 B:84Z302 3.9 16.3 0.5
C12 B:84Z302 4.0 11.7 0.5
C5 B:84Z302 4.0 14.5 0.5
CG B:LEU198 4.1 17.9 1.0
CD1 B:LEU141 4.1 13.6 1.0
CA B:LEU198 4.2 10.5 1.0
C3 B:84Z302 4.3 11.2 0.5
CB B:LEU198 4.4 13.2 1.0
C2 B:84Z302 4.5 11.0 0.5
C4 B:84Z302 4.5 14.9 0.5
CB B:VAL143 4.5 11.1 1.0
CG1 B:VAL207 4.6 12.5 1.0
CB B:VAL207 4.7 11.4 1.0
C15 B:84Z302 4.8 15.1 0.5
N10 B:84Z302 4.8 10.6 0.5
CZ2 B:TRP209 4.8 11.2 1.0
N B:LEU198 4.8 10.7 1.0
CB B:LEU141 4.9 12.6 1.0
N10 B:84Z302 4.9 9.9 0.5
CG1 B:VAL143 4.9 12.1 1.0
CB B:ALA121 4.9 12.6 1.0
CL1 B:84Z302 5.0 9.5 0.5

Chlorine binding site 4 out of 4 in 7q0d

Go back to Chlorine Binding Sites List in 7q0d
Chlorine binding site 4 out of 4 in the Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Carbonic Anhydrase I in Complex with Methyl 2-(Benzenesulfonyl)- 4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:9.5
occ:0.50
 CL1 B:84Z302 0.0 9.5 0.5
C1 B:84Z302 1.7 8.8 0.5
C2 B:84Z302 2.7 11.0 0.5
C6 B:84Z302 2.7 8.4 0.5
C5 B:84Z302 2.8 14.5 0.5
C6 B:84Z302 3.0 12.2 0.5
NE2 B:HIS200 3.1 19.0 1.0
CE1 B:HIS200 3.1 16.6 1.0
CD2 B:HIS200 3.2 15.2 1.0
N10 B:84Z302 3.2 9.9 0.5
ND1 B:HIS200 3.2 14.8 1.0
CG B:HIS200 3.2 12.9 1.0
N10 B:84Z302 3.3 10.6 0.5
S7 B:84Z302 3.3 9.6 0.5
S7 B:84Z302 3.3 9.5 0.5
N B:HIS200 3.3 10.8 1.0
O9 B:84Z302 3.3 10.0 0.5
O9 B:84Z302 3.4 10.7 0.5
N B:THR199 3.5 10.2 1.0
C4 B:84Z302 3.6 14.9 0.5
CB B:LEU198 3.6 13.2 1.0
O B:HIS200 3.8 11.7 1.0
C1 B:84Z302 3.9 12.1 0.5
C3 B:84Z302 4.0 11.2 0.5
C5 B:84Z302 4.0 9.8 0.5
OG1 B:THR199 4.1 9.9 1.0
C B:LEU198 4.1 10.8 1.0
CA B:LEU198 4.1 10.5 1.0
CA B:HIS200 4.1 10.8 1.0
C B:THR199 4.1 9.9 1.0
C12 B:84Z302 4.1 18.4 0.5
CB B:HIS200 4.2 12.2 1.0
CA B:THR199 4.2 10.5 1.0
C B:HIS200 4.3 11.9 1.0
C3 B:84Z302 4.4 16.3 0.5
CD2 B:LEU198 4.5 22.2 1.0
O14 B:84Z302 4.5 14.4 0.5
C4 B:84Z302 4.5 11.9 0.5
CG B:LEU198 4.5 17.9 1.0
C2 B:84Z302 4.5 14.6 0.5
O8 B:84Z302 4.7 10.6 0.5
O8 B:84Z302 4.7 9.9 0.5
O13 B:84Z302 4.8 23.4 0.5
CD1 B:LEU198 4.8 22.2 1.0
CB B:THR199 4.8 9.5 1.0
ZN B:ZN301 5.0 8.4 1.0
CL1 B:84Z302 5.0 15.4 0.5

Reference:

A.Zaksauskas, E.Capkauskaite, V.Paketuryte-Latve, A.Smirnov, J.Leitans, A.Kazaks, E.Dvinskis, L.Stancaitis, A.Mickeviciute, J.Jachno, L.Jezepcikas, V.Linkuviene, A.Sakalauskas, E.Manakova, S.Grazulis, J.Matuliene, K.Tars, D.Matulis. Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates As High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci V. 23 2021.
ISSN: ESSN 1422-0067
PubMed: 35008553
DOI: 10.3390/IJMS23010130
Page generated: Tue Jul 30 02:55:33 2024

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