Structure of PDB 4e5k Chain C Binding Site BS01

Receptor Information
>4e5k Chain C (length=328) Species: 316 (Stutzerimonas stutzeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLPKLVITHRVHEEILQLLAPHCELITNQTDSTLTREEILRRCRDAQAMM
AFMPDRVDADFLQACPELRVIGCALKGFDNFDVDACTARGVWLTFVPDLL
TVPTAELAIGLAVGLGRHLRAADAFVRSGKFRWQPRFYGTGLDNATVGFL
GMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASS
DFILLALPLNADTLHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALE
RGQLGGYAADVFEMEDWARADRPQQIDPALLAHPNTLFTPHIGSAVRAVR
LEIERCAAQNILQALAGERPINAVNRLP
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 chain4e5k Chain C Residue 401 [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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PDB4e5k Crystal structures of phosphite dehydrogenase provide insights into nicotinamide cofactor regeneration.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K76 G77 L100 T104 G154 A155 I156 H174 E175 A176 L208 P209 P235 C236 R237
Binding residue
(residue number reindexed from 1)		K76 G77 L100 T104 G153 A154 I155 H173 E174 A175 L207 P208 P234 C235 R236
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L100 R237 D261 E266 H292
Catalytic site (residue number reindexed from 1) L100 R236 D260 E265 H291
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
View graph for
Cellular Component
External links
PDB RCSB:4e5k, PDBe:4e5k, PDBj:4e5k
PDBsum4e5k
PubMed22564171
UniProtO69054|PTXD_STUST Phosphonate dehydrogenase (Gene Name=ptxD)

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