Structure of PDB 2ess Chain A Binding Site BS01

Receptor Information
>2ess Chain A (length=243) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSEENKIGTYQFVAEPFHVDFNGRLTMGVLGNHLLNCAGFHASDRGFGIA
TLNEDNYTWVLSRLAIELDEMPYQYEKFSVQTWVENVYRLFTDRNFAVID
KDGKKIGYARSVWAMINLNTRKPALHGGSIVDYICDEPCPIEKPSRIKVT
SNQPVATLTAKYSDIDINGHVNSIRYIEHILDLFPIELYQTKRIRRFEMA
YVAESYFGDELSFFCDEVSENEFHVEVKKNGSEVVCRSKVIFE
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 chain2ess Chain A Residue 248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ess Crystal structure of an acyl-ACP thioesterase (NP_810988.1) from Bacteroides thetaiotaomicron VPI-5482 at 1.90 A resolution
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D170 H174
Binding residue
(residue number reindexed from 1)		D166 H170
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000036 acyl carrier activity
GO:0016297 fatty acyl-[ACP] hydrolase activity
GO:0016787 hydrolase activity
GO:0016790 thiolester hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2ess, PDBe:2ess, PDBj:2ess
PDBsum2ess
PubMed
UniProtQ8A611

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