Structure of PDB 1bxg Chain A Binding Site BS02

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 IDHCI
InChIInChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKeyXMIIGOLPHOKFCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCc1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(=O)O
CACTVS 3.370OC(=O)CCc1ccccc1
FormulaC9 H10 O2
NameHYDROCINNAMIC ACID;
3PP;
3-PHENYLPROPIONIC ACID
ChEMBLCHEMBL851
DrugBankDB02024
ZINCZINC000000154564
PDB chain1bxg Chain A Residue 361 [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)		G39 G40 K66
Binding residue
(residue number reindexed from 1)		G39 G40 K66
Annotation score2
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
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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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