Structure of PDB 1bzm Chain A Binding Site BS02

Receptor Information
>1bzm Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVS
YNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGST
NEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKV
GEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTH
PPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQP
LKGRTVRASF
Ligand information
Ligand IDMZM
InChIInChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4-
InChIKeyFLOSMHQXBMRNHR-DAXSKMNVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(=O)/N=C\1/N(N=C(S1)S(=O)(=O)N)C
OpenEye OEToolkits 2.0.4CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C
CACTVS 3.385CN1N=C(SC1=NC(C)=O)[S](N)(=O)=O
ACDLabs 12.01NS(=O)(=O)C=1S/C(N(N=1)C)=N\C(=O)C
FormulaC5 H8 N4 O3 S2
NameN-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide;
Methazolamide
ChEMBLCHEMBL288100
DrugBank
ZINCZINC000012503151
PDB chain1bzm Chain A Residue 262 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bzm Drug-protein interactions. Refined structures of three sulfonamide drug complexes of human carbonic anhydrase I enzyme.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F91 H94 L198 T199 H200
Binding residue
(residue number reindexed from 1)		F91 H94 L198 T199 H200
Annotation score1
Binding affinityBindingDB: Ki=50nM,IC50=68nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H64 H94 H96 E106 H119 T199
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:1bzm, PDBe:1bzm, PDBj:1bzm
PDBsum1bzm
PubMed7932756
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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