Structure of PDB 3q4g Chain A Binding Site BS01

Receptor Information
>3q4g Chain A (length=266) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMEHKIREEMRVLPSIDPQFEIERRVAFIKRKLTEARYKSLVLGISGG
VDSTTCGRLAQLAVEELNQQHNTTEYQFIAVRLPYGEQKDEDEAQLALSF
IRPTHSVSVNIKAGVDGLHAASHHALANTGLIPSDPAKVDFIKGNVKARA
RMVAQYEIAGYVGGLVLGTDHSAENITGFYTKFGDGACDLAPLFGLNKRQ
VRLLAKTLGAPEQLVYKTPTADLNLTYEQIDDFLEGKAVPAEVSQRLVAI
YHATQHKRQPIPTIYD
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 chain3q4g Chain A Residue 279 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q4g Structure of NAD synthetase from Vibrio cholerae
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G47 D49 S50
Binding residue
(residue number reindexed from 1)		G50 D52 S53
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D49 E171
Catalytic site (residue number reindexed from 1) D52 E174
Enzyme Commision number 6.3.1.5: NAD(+) synthase.
Gene Ontology
Molecular Function
GO:0003952 NAD+ synthase (glutamine-hydrolyzing) activity
GO:0004359 glutaminase activity
GO:0005524 ATP binding
GO:0008795 NAD+ synthase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009435 NAD biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Biological Process
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Cellular Component
External links
PDB RCSB:3q4g, PDBe:3q4g, PDBj:3q4g
PDBsum3q4g
PubMed
UniProtQ9KMW1|NADE_VIBCH NH(3)-dependent NAD(+) synthetase (Gene Name=nadE)

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