Structure of PDB 1qre Chain A Binding Site BS02

Receptor Information
>1qre Chain A (length=210) Species: 2210 (Methanosarcina thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVDEFSNIRENPVTPWNPEPSAPVIDPTAYIDPQASVIGEVTIGANVMVS
PMASIRSDEGMPIFVGDRSNVQDGVVLHALETINEEGEPIEDNIVEVDGK
EYAVYIGNNVSLAHQSQVHGPAAVGDDTFIGMQAFVFKSKVGNNCVLEPR
SAAIGVTIPDGRYIPAGMVVTSQAEADKLPEVTDDYAYSHTNEAVVYVNV
HLAEGYKETS
Ligand information
Ligand IDCO
InChIInChI=1S/Co/q+2
InChIKeyXLJKHNWPARRRJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Co+2]
CACTVS 3.341[Co++]
FormulaCo
NameCOBALT (II) ION
ChEMBL
DrugBankDB14205
ZINC
PDB chain1qre Chain A Residue 214 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1qre A closer look at the active site of gamma-class carbonic anhydrases: high-resolution crystallographic studies of the carbonic anhydrase from Methanosarcina thermophila.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		H81 H122
Binding residue
(residue number reindexed from 1)		H78 H119
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) E59 Q72 H78 E81 H114 H119 N199
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
External links
PDB RCSB:1qre, PDBe:1qre, PDBj:1qre
PDBsum1qre
PubMed10924115
UniProtP40881|CAH_METTT Carbonic anhydrase (Gene Name=MSTHT_0588)

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