Structure of PDB 1bxg Chain A Binding Site BS01

Receptor Information
>1bxg Chain A (length=349) 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]
SIDSALNWDGEMTVTRFDSKTGAHFVIRLDSTQLGPAAGGTRAAQYSQLA
DALTDAGKLAGAMTLKMAVSNLPMGGGKSVIALPAPRHSIDPSTWARILR
IHAENIDKLSGNYWTGPDVNTNSADMDTLNDTTEFVFGRSLERGGAGSSA
FTTAVGVFEAMKATVAHRGLGSLDGLTVLVQGLGAVGGSLASLAAEAGAQ
LLVADTDTERVAHAVALGHTAVALEDVLSTPCDVFAPCAMGGVITTEVAR
TLDCSVVAGAANNVIADEAASDILHARGILYAPDFVANAGGAIHLVGREV
LGWSESVVHERAVAIGDTLNQVFEISDNDGVTPDEAARTLAGRRAREAS
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 chain1bxg Chain A Residue 360 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bxg Phenylalanine dehydrogenase from Rhodococcus sp. M4: high-resolution X-ray analyses of inhibitory ternary complexes reveal key features in the oxidative deamination mechanism.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T153 G182 G184 A185 V186 D205 T206 C238 A239 M240 A260 A261 N288
Binding residue
(residue number reindexed from 1)		T153 G182 G184 A185 V186 D205 T206 C238 A239 M240 A260 A261 N288
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1bxg, PDBe:1bxg, PDBj:1bxg
PDBsum1bxg
PubMed10029526
UniProtQ59771|DHPH_RHOSO Phenylalanine dehydrogenase (Gene Name=pdh)

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