Structure of PDB 4nu5 Chain B Binding Site BS01

Receptor Information
>4nu5 Chain B (length=324) Species: 316 (Stutzerimonas stutzeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLVITHRVHEEILQLLAPHCELITNQTDSTLTREEILRRCRDAQAMMAFM
PDRVDADFLQACPELRVIGCALKGFDNFDVDACTARGVWLTFVPDLLTVP
TAELAIGLAVGLGRHLRAADAFVRSGKFRGWQPRFYGTGLDNATVGFLGM
GAIGLAMADRLQGWGATLQYHAAKALDTQTEQRLGLRQVACSELFASSDF
ILLALPLNADTLHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERG
QLGGYAADVFEMEDWARADRPQQIDPALLAHPNTLFTPHIGSAVRAVALE
IERCAAQNILQALAGERPINAVNR
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain4nu5 Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4nu5 Chemical rescue and inhibition studies to determine the role of arg301 in phosphite dehydrogenase.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		K76 G77 L100 M153 G154 A155 I156 A176 A207 L208 P209 T214 P235 C236 R237
Binding residue
(residue number reindexed from 1)		K73 G74 L97 M150 G151 A152 I153 A173 A204 L205 P206 T211 P232 C233 R234
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L100 R237 D261 E266 H292
Catalytic site (residue number reindexed from 1) L97 R234 D258 E263 H289
Enzyme Commision number 1.20.1.1: phosphonate dehydrogenase.
Gene Ontology
Molecular Function
GO:0008465 hydroxypyruvate reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0030267 glyoxylate reductase (NADPH) activity
GO:0050609 phosphonate dehydrogenase activity
GO:0051287 NAD binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:4nu5, PDBe:4nu5, PDBj:4nu5
PDBsum4nu5
PubMed24498026
UniProtO69054|PTXD_STUST Phosphonate dehydrogenase (Gene Name=ptxD)

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