Structure of PDB 3wwh Chain A Binding Site BS01

Receptor Information
>3wwh Chain A (length=329) Species: 1042534 (Arthrobacter sp. KNK168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFSADTSEIVYTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEA
RISIFDQGYLHSDVTYTVFHVWNGNAFRLDDHIERLFSNAESMRIIPPLT
QDEVKEIALELVAKTELREAFVSVSITRGYSSTPGERDITKHRPQVYMYA
VPYQWIVPFDRIRDGVHAMVAQSVRRTPRSSIDPQVKNFQWGDLIRAVQE
THDRGFEAPLLLDGDGLLAEGSGFNVVVIKDGVVRSPGRAALPGITRKTV
LEIAESLGHEAILADITLAELLDADEVLGCTTAGGVWPFVSVDGNPISDG
VPGPITQSIIRRYWELNVESSSLLTPVQY
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 chain3wwh Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wwh A new target region for changing the substrate specificity of amine transaminases.
Resolution1.65 Å
Binding residue
(original residue number in PDB)
R86 K188 E221 G224 F225 L243 G245 I246 T247 T283
Binding residue
(residue number reindexed from 1)
R85 K187 E220 G223 F224 L242 G244 I245 T246 T282
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y67 K188 E221 L243
Catalytic site (residue number reindexed from 1) Y66 K187 E220 L242
Enzyme Commision number 2.6.1.18: beta-alanine--pyruvate transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
Biological Process
GO:0019752 carboxylic acid metabolic process
GO:0046394 carboxylic acid biosynthetic process

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Molecular Function

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Biological Process
External links
PDB RCSB:3wwh, PDBe:3wwh, PDBj:3wwh
PDBsum3wwh
PubMed26030619
UniProtF7J696

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