Structure of PDB 1qrl Chain A Binding Site BS01

Receptor Information
>1qrl Chain A (length=214) Species: 2210 (Methanosarcina thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQEITVDEFSNIRENPVTPWNPEPSAPVIDPTAYIDPQASVIGEVTIGAN
VMVSPMASIRSDEGMPIFVGDRSNVQDGVVLHALETINEEGEPIEDNIVE
VDGKEYAVYIGNNVSLAHQSQVHGPAAVGDDTFIGMQAFVFKSKVGNNCV
LEPRSAAIGVTIPDGRYIPAGMVVTSQAEADKLPEVTDDYAYSHTNEAVV
YVNVHLAEGYKETS
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 chain1qrl 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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PDB1qrl A closer look at the active site of gamma-class carbonic anhydrases: high-resolution crystallographic studies of the carbonic anhydrase from Methanosarcina thermophila.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H81 H122
Binding residue
(residue number reindexed from 1)		H82 H123
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) E63 Q76 H82 E85 H118 H123 N203
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
External links
PDB RCSB:1qrl, PDBe:1qrl, PDBj:1qrl
PDBsum1qrl
PubMed10924115
UniProtP40881|CAH_METTT Carbonic anhydrase (Gene Name=MSTHT_0588)

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