Structure of PDB 3rpz Chain A Binding Site BS02

Receptor Information
>3rpz 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 IDNPW
InChIInChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeySZKXTJUOKARGIY-VPHRTNKSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1nc(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)N5C=C(CC[C@@H]5O)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.370NC(=O)C1=CN([CH](O)CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.370NC(=O)C1=CN([C@@H](O)CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=C(CCC5O)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H32 N7 O18 P3
NameBETA-6-HYDROXY-1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000008219707
PDB chain3rpz 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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PDB3rpz Identification of unknown protein function using metabolite cocktail screening.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		M39 A42 G104 A129 H149 P150 G151 V161 D216
Binding residue
(residue number reindexed from 1)		M40 A43 G105 A130 H150 P151 G152 V162 D217
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:3rpz, PDBe:3rpz, PDBj:3rpz
PDBsum3rpz
PubMed22940582
UniProtP94368|NNRD_BACSU ADP-dependent (S)-NAD(P)H-hydrate dehydratase (Gene Name=nnrD)

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