Structure of PDB 6g3v Chain A Binding Site BS02

Receptor Information
>6g3v Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPA
TAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHG
SEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEAN
PKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLY
ESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGR
TVRASF
Ligand information
Ligand IDFO9
InChIInChI=1S/C8H17N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h19H,1-4H2,(H2,9,15)(H4,10,11,14)(H2,12,16,17)
InChIKeyYFGRAZUYIUBWJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1C(=NC(=S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
CACTVS 3.385NC(N)=NC1=[SH]CC(=N1)CSCCC(N)=N[S](N)(=O)=O
OpenEye OEToolkits 2.0.6C1C(=NC(=S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N
FormulaC8 H17 N7 O2 S3
Namefamotidine
ChEMBL
DrugBank
ZINC
PDB chain6g3v 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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PDB6g3v Famotidine, an Antiulcer Agent, Strongly InhibitsHelicobacter pyloriand Human Carbonic Anhydrases.
Resolution1.69 Å
Binding residue
(original residue number in PDB)
H94 H119 L198 T199 H200 P202
Binding residue
(residue number reindexed from 1)
H90 H115 L194 T195 H196 P198
Annotation score1
Binding affinityMOAD: Ki=922.4nM
PDBbind-CN: -logKd/Ki=6.04,Ki=922.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H60 H90 H92 E102 H115 T195
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
4.2.1.69: cyanamide hydratase.
Gene Ontology
Molecular Function
GO:0004064 arylesterase activity
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:6g3v, PDBe:6g3v, PDBj:6g3v
PDBsum6g3v
PubMed30344913
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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