Structure of PDB 1qrg Chain A Binding Site BS01

Receptor Information
>1qrg Chain A (length=206) Species: 2210 (Methanosarcina thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSNIRENPVTPWNPEPSAPVIDPTAYIDPQASVIGEVTIGANVMVSPMAS
IRSDEGMPIFVGDRSNVQDGVVLHALETINEEGEPIEDNIVEVDGKEYAV
YIGNNVSLAHQSQVHGPAAVGDDTFIGMQAFVFKSKVGNNCVLEPRSAAI
GVTIPDGRYIPAGMVVTSQAEADKLPEVTDDYAYSHTNEAVVYVNVHLAE
GYKETS
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 chain1qrg Chain A Residue 214 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qrg A closer look at the active site of gamma-class carbonic anhydrases: high-resolution crystallographic studies of the carbonic anhydrase from Methanosarcina thermophila.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		H81 H122
Binding residue
(residue number reindexed from 1)		H74 H115
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E62 Q75 H81 E84 H117 H122 N202
Catalytic site (residue number reindexed from 1) E55 Q68 H74 E77 H110 H115 N195
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:0043199 sulfate binding
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
GO:0071890 bicarbonate binding
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:1qrg, PDBe:1qrg, PDBj:1qrg
PDBsum1qrg
PubMed10924115
UniProtP40881|CAH_METTT Carbonic anhydrase (Gene Name=MSTHT_0588)

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