Structure of PDB 1qre Chain A Binding Site BS01

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 IDBCT
InChIInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
InChIKeyBVKZGUZCCUSVTD-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(=O)(O)[O-]
CACTVS 3.341OC([O-])=O
ACDLabs 10.04[O-]C(=O)O
FormulaC H O3
NameBICARBONATE ION
ChEMBL
DrugBank
ZINC
PDB chain1qre Chain A Residue 215 [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)		E62 H81
Binding residue
(residue number reindexed from 1)		E59 H78
Annotation score5
Binding affinityBindingDB: Ki=42000000nM
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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