Structure of PDB 3rq2 Chain A Binding Site BS01

Receptor Information
>3rq2 Chain A (length=277) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMNVPFWTEEHVRATLPERDAESHKGTYGTALLLAGSDDMPGAALLAGLG
AMRSGLGKLVIGTSENVIPLIVPVLPEATYWRDGWKKAADAQLEETYRAI
AIGPGLPQTESVQQAVDHVLTADCPVILDAGALAKRTYPKREGPVILTPH
PGEFFRMTGVPVNELQKKRAEYAKEWAAQLQTVIVLKGNQTVIAFPDGDC
WLNPTGNGALAKGGTGDTLTGMILGMLCCHEDPKHAVLNAVYLHGACAEL
WTDEHSAHTLLAHELSDILPRVWKRFE
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 chain3rq2 Chain A Residue 278 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rq2 Identification of unknown protein function using metabolite cocktail screening.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K186 G187 N206 L209 A210 T214 G215
Binding residue
(residue number reindexed from 1)		K187 G188 N207 L210 A211 T215 G216
Annotation score5
Enzymatic activity
Enzyme Commision number 4.2.1.136: ADP-dependent NAD(P)H-hydrate dehydratase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0052855 ADP-dependent NAD(P)H-hydrate dehydratase activity
GO:0052856 NAD(P)HX epimerase activity
Biological Process
GO:0046496 nicotinamide nucleotide metabolic process
GO:0110051 metabolite repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rq2, PDBe:3rq2, PDBj:3rq2
PDBsum3rq2
PubMed22940582
UniProtP94368|NNRD_BACSU ADP-dependent (S)-NAD(P)H-hydrate dehydratase (Gene Name=nnrD)

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