Structure of PDB 1bw9 Chain A Binding Site BS01

Receptor Information
>1bw9 Chain A (length=350) Species: 1831 (Rhodococcus sp. (in: high G+C Gram-positive bacteria)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIDSALNWDGEMTVTRFDSMTGAHFVIRLDSTQLGPAAGGTRAAQYSNLA
DALTDAGKLAGAMTLKMAVSNLPMGGGKSVIALPAPRHSIDPSTWARILR
IHAENIDKLSGNYWTGPDVNTNSADMDTLNDTTEFVFGRSLERGGAGSSA
FTTAVGVFEAMKATVAHRGLGSLDGLTVLVQGLGAVGGSLASLAAEAGAQ
LLVADTDTERVAHAVALGHTAVALEDVLSTPCDVFAPCAMGGVITTEVAR
TLDCSVVAGAANNVIADEAASDILHARGILYAPDFVANAGGAIHLVGREV
LGWSESVVHERAVAIGDTLNQVFEISDNDGVTPDEAARTLAGRRAREAST
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 chain1bw9 Chain A Residue 360 [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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PDB1bw9 Phenylalanine dehydrogenase from Rhodococcus sp. M4: high-resolution X-ray analyses of inhibitory ternary complexes reveal key features in the oxidative deamination mechanism.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K78 P117 D118 V119 G182 G184 A185 V186 A204 D205 T206 R210 C238 A239 M240 A261 N262
Binding residue
(residue number reindexed from 1)		K78 P117 D118 V119 G182 G184 A185 V186 A204 D205 T206 R210 C238 A239 M240 A261 N262
Annotation score4
Enzymatic activity
Enzyme Commision number 1.4.1.20: phenylalanine dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016639 oxidoreductase activity, acting on the CH-NH2 group of donors, NAD or NADP as acceptor
GO:0050175 phenylalanine dehydrogenase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006559 L-phenylalanine catabolic process
GO:0009094 L-phenylalanine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1bw9, PDBe:1bw9, PDBj:1bw9
PDBsum1bw9
PubMed10029526
UniProtQ59771|DHPH_RHOSO Phenylalanine dehydrogenase (Gene Name=pdh)

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