Structure of PDB 4e3q Chain B Binding Site BS01

Receptor Information
>4e3q Chain B (length=450) Species: 676 (Vibrio fluvialis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQSWEARAETYSLYGFTDMPSLHQRGTVVVTHGEGPYIVDVNGRRYLDAN
SGLWNMVAGFDHKGLIDAAKAQYERFPGYHAFFGRMSDQTVMLSEKLVEV
SPFDSGRVFYTNSGSEANDTMVKMLWFLHAAEGKPQKRKILTRWNAYHGV
TAVSASMTGKPYNSVFGLPLPGFVHLTCPHYWRYGEEGETEEQFVARLAR
ELEETIQREGADTIAGFFAEPVMGAGGVIPPAKGYFQAILPILRKYDIPV
ISDEVICGFGRTGNTWGCVTYDFTPDAIISSKNLTAGFFPMGAVILGPEL
SKRLETAIEAIEEFPHGFTASGHPVGCAIALKAIDVVMNEGLAENVRRLA
PRFEERLKHIAERPNIGEYRGIGFMWALEAVKDKASKTPFDGNLSVSERI
ANTCTDLGLICRPLGQSVVLCPPFILTEAQMDEMFDKLEKALDKVFAEVA
Ligand information
Ligand IDPMP
InChIInChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKeyZMJGSOSNSPKHNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CN)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN)c1O
FormulaC8 H13 N2 O5 P
Name4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE;
PYRIDOXAMINE-5'-PHOSPHATE
ChEMBLCHEMBL1235353
DrugBankDB02142
ZINCZINC000001532708
PDB chain4e3q Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e3q Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F321 T322
Binding residue
(residue number reindexed from 1)		F318 T319
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F19 Y150 E223 D256 I259 K285 T322 V422
Catalytic site (residue number reindexed from 1) F16 Y147 E220 D253 I256 K282 T319 V419
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004015 adenosylmethionine-8-amino-7-oxononanoate transaminase activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0009102 biotin biosynthetic process
GO:0009448 gamma-aminobutyric acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4e3q, PDBe:4e3q, PDBj:4e3q
PDBsum4e3q
PubMed23012440
UniProtF2XBU9

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