Structure of PDB 4coq Chain B Binding Site BS01

Receptor Information
>4coq Chain B (length=226) Species: 648996 (Thermovibrio ammonificans HB-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGAHWGYSGSIGPEHWGDLSPEYLMCKIGKNQSPIDINSADAVKACLAPV
SVYYVSDAKYVVNNGHTIKVVMGGRGYVVVDGKRFYLKQFHFHAPSEHTV
NGKHYPFEAHFVHLDKNGNITVLGVFFKVGKENPELEKVWRVMPEEPGQK
RHLTARIDPEKLLPENRDYYRYSGSLTTPPCSEGVRWIVFKEPVEMSREQ
LEKFRKVMGFDNNRPVQPLNARKVMK
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 chain4coq Chain B Residue 299 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4coq The Structure of a Tetrameric [Alpha]-Carbonic Anhydrase from Thermovibrio Ammonificans Reveals a Core Formed Around Intermolecular Disulfides that Contribute to its Thermostability
Resolution1.55 Å
Binding residue
(original residue number in PDB)		H112 H114 H131
Binding residue
(residue number reindexed from 1)		H91 H93 H110
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H87 H112 H114 E118 H131 T198
Catalytic site (residue number reindexed from 1) H66 H91 H93 E97 H110 T177
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:4coq, PDBe:4coq, PDBj:4coq
PDBsum4coq
PubMed25286845
UniProtE8T502

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