Structure of PDB 3iai Chain B Binding Site BS01

Receptor Information
>3iai Chain B (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPP
LPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEH
TVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAY
EQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQG
VIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEAS
FP
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain3iai Chain B Residue 262 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3iai Crystal structure of the catalytic domain of the tumor-associated human carbonic anhydrase IX.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H94 H96 H119
Binding residue
(residue number reindexed from 1)		H87 H89 H112
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H61 H87 H89 E99 H112 T193
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:3iai, PDBe:3iai, PDBj:3iai
PDBsum3iai
PubMed19805286
UniProtQ16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)

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