Structure of PDB 4qsj Chain B Binding Site BS02

Receptor Information
>4qsj Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDP
SSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDH
GSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEP
NSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPL
LESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKG
RKVRASFH
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 B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		R91 Q92 H94 H119 F131 L198 T199 V200
Binding residue
(residue number reindexed from 1)		R88 Q89 H91 H116 F128 L195 T196 V197
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) H61 H91 H93 E103 H116 T196
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

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

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