Structure of PDB 4knn Chain A Binding Site BS02

Receptor Information
>4knn Chain A (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 IDE1F
InChIInChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
InChIKeyZQEDEEFNLDNUEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnc(nc1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2Cl
CACTVS 3.370N[S](=O)(=O)c1ccc(cc1Cl)C(=O)CSc2ncccn2
FormulaC12 H10 Cl N3 O3 S2
Name2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
ChEMBLCHEMBL2443188
DrugBank
ZINCZINC000095920929
PDB chain4knn Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4knn Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
Resolution1.404 Å
Binding residue
(original residue number in PDB)		H96 H98 H121 V123 F133 L200 T201 V202
Binding residue
(residue number reindexed from 1)		H91 H93 H116 V118 F128 L195 T196 V197
Annotation score1
Binding affinityMOAD: Kd=16.7nM
BindingDB: Kd=5.6nM,koff=0.0046s-1,kon=720000M-1-s-1
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H96 H98 E108 H121 T201
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
View graph for
Cellular Component
External links
PDB RCSB:4knn, PDBe:4knn, PDBj:4knn
PDBsum4knn
PubMed24103428
UniProtQ8N1Q1|CAH13_HUMAN Carbonic anhydrase 13 (Gene Name=CA13)

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