Structure of PDB 4bf5 Chain B Binding Site BS01

Receptor Information
>4bf5 Chain B (length=396) Species: 196023 (Aeromonas hydrophila subsp. hydrophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APYLPLASDHRNGEVQTASNAWLEVDLGAFEHNIQTLKDRLGDKGPKICA
IMKADAYGHGIDLLVPSVVKAGIPCIGIASNEEARVAREKGFTGRLMRVR
AATPAEVEQALPYKMEELIGSLVSAQGIADIAQRHHTNIPVHIALNSAGM
SRNGIDLRLADSKEDALAMLKLKGITPVGIMTHFPVEEKEDVKMGLAQFK
LDSQWLLEAGKLDRSKITIHAANSFATLEVPDAYFDMVRPGGLLYGDSIP
SYTEYKRVMAFKTQVASVNHYPAGNTVGYDRTFTLKRDSWLANLPLGYSD
GYRRALSNKAYVLIQGQKVPVVGKTSMNTIMVDVTDLKGVKPGDEVVLFG
RQGEAEVKQADLEEYNGALLADMYTIWGYTNPKKIKRSSGHHHHHH
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain4bf5 Chain B Residue 1350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bf5 Structural Basis for the Broad Specificity of a New Family of Amino-Acid Racemases.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		K74 Y78 R173 H204 S245 R260 G262 G263
Binding residue
(residue number reindexed from 1)		K53 Y57 R152 H183 S224 R239 G241 G242
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K74 R173 H204 R260 Y300 S347 N349
Catalytic site (residue number reindexed from 1) K53 R152 H183 R239 Y279 S326 N328
Enzyme Commision number 5.1.1.10: amino-acid racemase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008784 alanine racemase activity
GO:0016853 isomerase activity
Biological Process
GO:0006522 alanine metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4bf5, PDBe:4bf5, PDBj:4bf5
PDBsum4bf5
PubMed24419381
UniProtA0KLG5|BSR_AERHH Broad specificity amino-acid racemase (Gene Name=bsr)

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