Structure of PDB 4nvr Chain B Binding Site BS01

Receptor Information
>4nvr Chain B (length=302) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLIECGASPFIPGFALKDVRLENGLTVRVAIGGSGSPLVLLHGHPQNHTT
WRKVAPTLAQNHTVILPDLRGYGDSDKPTSDPAHRTYSKRTMAQDIVMLM
DALGFSRFAFVGHDRGGRVGHRLALDYPDRVTCCTFIDIAPTATMYALTD
KSFATRYFWWFFLIQPFPLPETMIAHDPAFFLRKHISGQLKIEGATSQEA
FNEYLRCYQNPEMIHAICEDYRAAATIDLDDDAADTSARIRCPLQLLWGG
LGTVGQLYNVVGTWKEKALNVQGEALPCGHSPQEECPEYFIQKLQSFLHS
VL
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 chain4nvr Chain B Residue 401 [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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PDB4nvr 2.22 Angstrom Resolution Crystal Structure of a Putative Acyltransferase from Salmonella enterica.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		T238 E268
Binding residue
(residue number reindexed from 1)		T236 E266
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H46 H115 D116 R117 D140 W161 F182 Y223 G254 H282 S283
Catalytic site (residue number reindexed from 1) H44 H113 D114 R115 D138 W159 F180 Y221 G252 H280 S281
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4nvr, PDBe:4nvr, PDBj:4nvr
PDBsum4nvr
PubMed
UniProtQ8ZRI7

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