Structure of PDB 1nsy Chain B Binding Site BS04

Receptor Information
>1nsy Chain B (length=271) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQEKIMRELHVKPSIDPKQEIEDRVNFLKQYVKKTGAKGFVLGISGGQD
STLAGRLAQLAVESIREEGGDAQFIAVRLPHGTQQDEDDAQLALKFIKPD
KSWKFDIKSTVSAFSDQYQQETGDQLTDFNKGNVKARTRMIAQYAIGGQE
GLLVLGTDHAAEAVTGFFTKYGDGGADLLPLTGLTKRQGRTLLKELGAPE
RLYLKEPTADLLDEKPQQSDETELGISYDEIDDYLEGKEVSAKVSEALEK
RYSMTEHKRQVPASMFDDWWK
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain1nsy Chain B Residue 5000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nsy Crystal structure of NH3-dependent NAD+ synthetase from Bacillus subtilis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G44 I45 S46 L79 Q84 R139 T157 D173 T208 A209
Binding residue
(residue number reindexed from 1)		G44 I45 S46 L79 Q84 R139 T157 D173 T208 A209
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D50 E162
Catalytic site (residue number reindexed from 1) D50 E162
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
GO:0030435 sporulation resulting in formation of a cellular spore
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1nsy, PDBe:1nsy, PDBj:1nsy
PDBsum1nsy
PubMed8895556
UniProtP08164|NADE_BACSU NH(3)-dependent NAD(+) synthetase (Gene Name=nadE)

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