Structure of PDB 4knm Chain A Binding Site BS02

Receptor Information
>4knm Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYD
PSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADD
HGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGE
PNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPP
LLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLK
GRKVRASFH
Ligand information
Ligand IDE1E
InChIInChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-13(11(15)6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21)
InChIKeyXWPREILQIYDJMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(C)nc(SCC(=O)c2ccc(c(Cl)c2)[S](N)(=O)=O)n1
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N)C
ACDLabs 12.01O=S(=O)(N)c2ccc(C(=O)CSc1nc(cc(n1)C)C)cc2Cl
FormulaC14 H14 Cl N3 O3 S2
Name2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
ChEMBLCHEMBL2443204
DrugBank
ZINCZINC000095921108
PDB chain4knm 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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PDB4knm Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H96 H98 H121 V123 F133 V145 L200 T201 V202 W211
Binding residue
(residue number reindexed from 1)		H92 H94 H117 V119 F129 V141 L196 T197 V198 W207
Annotation score1
Binding affinityMOAD: Kd=10nM
PDBbind-CN: -logKd/Ki=8.00,Kd=10.0nM
BindingDB: Kd=8.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H96 H98 E108 H121 T201
Catalytic site (residue number reindexed from 1) H62 H92 H94 E104 H117 T197
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:4knm, PDBe:4knm, PDBj:4knm
PDBsum4knm
PubMed24103428
UniProtQ8N1Q1|CAH13_HUMAN Carbonic anhydrase 13 (Gene Name=CA13)

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