Structure of PDB 3rq6 Chain A Binding Site BS02

Receptor Information
>3rq6 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 IDAPR
InChIInChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeySRNWOUGRCWSEMX-KEOHHSTQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
FormulaC15 H23 N5 O14 P2
NameADENOSINE-5-DIPHOSPHORIBOSE
ChEMBLCHEMBL1231026
DrugBank
ZINCZINC000017654550
PDB chain3rq6 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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PDB3rq6 Identification of unknown protein function using metabolite cocktail screening.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Y79 W80 K86 L92 E93 E94 Y96
Binding residue
(residue number reindexed from 1)		Y80 W81 K87 L93 E94 E95 Y97
Annotation score4
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:3rq6, PDBe:3rq6, PDBj:3rq6
PDBsum3rq6
PubMed22940582
UniProtP94368|NNRD_BACSU ADP-dependent (S)-NAD(P)H-hydrate dehydratase (Gene Name=nnrD)

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