Structure of PDB 1qq0 Chain A Binding Site BS01

Receptor Information
>1qq0 Chain A (length=208) Species: 2210 (Methanosarcina thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEFSNIRENPVTPWNPEPSAPVIDPTAYIDPQASVIGEVTIGANVMVSPM
ASIRSDEGMPIFVGDRSNVQDGVVLHALETINEEGEPIEDNIVEVDGKEY
AVYIGNNVSLAHQSQVHGPAAVGDDTFIGMQAFVFKSKVGNNCVLEPRSA
AIGVTIPDGRYIPAGMVVTSQAEADKLPEVTDDYAYSHTNEAVVYVNVHL
AEGYKETS
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 chain1qq0 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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PDB1qq0 A closer look at the active site of gamma-class carbonic anhydrases: high-resolution crystallographic studies of the carbonic anhydrase from Methanosarcina thermophila.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		H81 H122
Binding residue
(residue number reindexed from 1)		H76 H117
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) E57 Q70 H76 E79 H112 H117 N197
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
External links
PDB RCSB:1qq0, PDBe:1qq0, PDBj:1qq0
PDBsum1qq0
PubMed10924115
UniProtP40881|CAH_METTT Carbonic anhydrase (Gene Name=MSTHT_0588)

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