Structure of PDB 3iai Chain C Binding Site BS02

Receptor Information
>3iai Chain C (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 IDAZM
InChIInChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
InChIKeyBZKPWHYZMXOIDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1nnc(s1)S(=O)(=O)N
CACTVS 3.341CC(=O)Nc1sc(nn1)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1nnc(s1)NC(=O)C)N
FormulaC4 H6 N4 O3 S2
Name5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
ChEMBLCHEMBL20
DrugBankDB00819
ZINCZINC000003813042
PDB chain3iai Chain C Residue 263 [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 H119 V121 L198 T199 T200 W209
Binding residue
(residue number reindexed from 1)		H87 H112 V114 L192 T193 T194 W203
Annotation score1
Binding affinityBindingDB: Ki=25nM,IC50=1520nM,Kd=20nM
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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