Structure of PDB 1wxi Chain A Binding Site BS03

Receptor Information
>1wxi Chain A (length=261) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLQQQIIKALGAKPQINAEEEIRRSVDFLKSYLQTYPFIKSLVLGISGGQ
DSTLAGKLCQMAINELRLETGNESLQFIAVRLPYGVQADEQDCQDAIAFI
QPDRVLTVNIKGAVLASEQALREAGIELSDFVRGNEKARERMKAQYSIAG
MTSGVVVGTDHAAEAITGFFTKYGDGGTDINPLYRLNKRQGKQLLAALAC
PEHLYKKADEVALGVTYDNIDDYLEGKNVPQQVARTIENWYLKTEHKRRP
PITVFDDFWKK
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 chain1wxi Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wxi Structures of Escherichia coli NAD Synthetase with Substrates and Products Reveal Mechanistic Rearrangements
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G46 I47 S48 L83 Q88 R142 T160 D176
Binding residue
(residue number reindexed from 1)		G45 I46 S47 L82 Q87 R141 T159 D175
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D52 E165
Catalytic site (residue number reindexed from 1) D51 E164
Enzyme Commision number 6.3.1.5: NAD(+) synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003952 NAD+ synthase (glutamine-hydrolyzing) activity
GO:0004359 glutaminase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008795 NAD+ synthase activity
GO:0016874 ligase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0006974 DNA damage response
GO:0009435 NAD biosynthetic process
GO:0034355 NAD salvage
GO:0034628 'de novo' NAD biosynthetic process from aspartate
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1wxi, PDBe:1wxi, PDBj:1wxi
PDBsum1wxi
PubMed15699042
UniProtP18843|NADE_ECOLI NH(3)-dependent NAD(+) synthetase (Gene Name=nadE)

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