Structure of PDB 3ucj Chain B Binding Site BS03

Receptor Information
>3ucj Chain B (length=222) Species: 41892 (Coccomyxa sp. PA) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TADLSPLLEANRKWADECAAKDSTYFSKVAGSQAPEYLYIGCADSRVSPA
QLFNMAPGEVFVQRNVGNLVSNKDLNCMSCLEYTVDHLKIKHILVCGHYN
CGACKAGLVWHPKTAGVTNLWISDVREVRDKNAAKLHGLSADDAWDKMVE
LNVEAQVFNVCASPIVQAAWARGQPLSVHGIVYTPGTGLVKELIKPITGM
EDAGALLRADLKQHCFFSESLA
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 chain3ucj Chain B Residue 229 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ucj Structural studies of [beta]-carbonic anhydrase from the green alga Coccomyxa: inhibitor complexes with anions and acetazolamide.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		C47 D49 V71 H103 G107 A108 A111 W115 T123
Binding residue
(residue number reindexed from 1)		C42 D44 V66 H98 G102 A103 A106 W110 T118
Annotation score1
Binding affinityMOAD: Ki=1uM
PDBbind-CN: -logKd/Ki=6.00,Ki=1uM
Enzymatic activity
Catalytic site (original residue number in PDB) C47 D49 R51 H103 C106
Catalytic site (residue number reindexed from 1) C42 D44 R46 H98 C101
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0015976 carbon utilization

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3ucj, PDBe:3ucj, PDBj:3ucj
PDBsum3ucj
PubMed22162771
UniProtQ96554

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