Structure of PDB 3ucm Chain B Binding Site BS02

Receptor Information
>3ucm 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 IDSCN
InChIInChI=1S/CHNS/c2-1-3/h3H/p-1
InChIKeyZMZDMBWJUHKJPS-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(#N)[S-]
ACDLabs 10.04
CACTVS 3.341		[S-]C#N
FormulaC N S
NameTHIOCYANATE ION
ChEMBL
DrugBank
ZINC
PDB chain3ucm 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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PDB3ucm Structural studies of [beta]-carbonic anhydrase from the green alga Coccomyxa: inhibitor complexes with anions and acetazolamide.
Resolution2.513 Å
Binding residue
(original residue number in PDB)		C47 G107
Binding residue
(residue number reindexed from 1)		C42 G102
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3ucm, PDBe:3ucm, PDBj:3ucm
PDBsum3ucm
PubMed22162771
UniProtQ96554

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