Structure of PDB 4qsj Chain A Binding Site BS02

Receptor Information
>4qsj Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKY
DPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSAD
DHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIG
EPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVP
PLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPL
KGRKVRASFH
Ligand information
Ligand IDEWW
InChIInChI=1S/C13H12ClN3O4S2/c1-7-4-12(19)17-13(16-7)22-6-10(18)8-2-3-11(9(14)5-8)23(15,20)21/h2-5H,6H2,1H3,(H2,15,20,21)(H,16,17,19)
InChIKeyJGNLEKQOGRGZBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(c(Cl)c2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N
ACDLabs 12.01O=C2C=C(N=C(SCC(=O)c1ccc(c(Cl)c1)S(=O)(=O)N)N2)C
FormulaC13 H12 Cl N3 O4 S2
Name2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
ChEMBLCHEMBL2443194
DrugBank
ZINCZINC000096940231
PDB chain4qsj Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4qsj Intrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with a Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIII
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H94 H96 H119 F131 V132 H136 L198 T199 V200
Binding residue
(residue number reindexed from 1)		H93 H95 H118 F130 V131 H135 L197 T198 V199
Annotation score1
Binding affinityMOAD: Kd=5nM
BindingDB: Kd=33nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H63 H93 H95 E105 H118 T198
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0043209 myelin sheath
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4qsj, PDBe:4qsj, PDBj:4qsj
PDBsum4qsj
PubMed25493428
UniProtQ8N1Q1|CAH13_HUMAN Carbonic anhydrase 13 (Gene Name=CA13)

[Back to BioLiP]