Structure of PDB 2h1i Chain B Binding Site BS02

Receptor Information
>2h1i Chain B (length=204) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMMKHVFQKGKDTSKPVLLLLHGTGGNELDLLPLAEIVDSEASVLSVRG
NVLENGMPRFFRRLAEGIFDEEDLIFRTKELNEFLDEAAKEYKFDRNNIV
AIGYSNGANIAASLLFHYENALKGAVLHHPMVPRRGMQLANLAGKSVFIA
AGTNDPICSSAESEELKVLLENANANVTMHWENRGHQLTMGEVEKAKEWY
DKAF
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain2h1i Chain B Residue 301 [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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PDB2h1i Crystal Structure of the Bacillus cereus Carboxylesterase
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E81 D84
Binding residue
(residue number reindexed from 1)		E83 D86
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K14
Catalytic site (residue number reindexed from 1) K16
Enzyme Commision number 3.1.1.1: carboxylesterase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0106435 carboxylesterase activity

View graph for
Molecular Function
External links
PDB RCSB:2h1i, PDBe:2h1i, PDBj:2h1i
PDBsum2h1i
PubMed
UniProtQ81AD5

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