Structure of PDB 3wwh Chain A Binding Site BS01

Receptor Information

>3wwh Chain A (length=329) Species: 1042534 (Arthrobacter sp. KNK168)

AFSADTSEIVYTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEA
RISIFDQGYLHSDVTYTVFHVWNGNAFRLDDHIERLFSNAESMRIIPPLT
QDEVKEIALELVAKTELREAFVSVSITRGYSSTPGERDITKHRPQVYMYA
VPYQWIVPFDRIRDGVHAMVAQSVRRTPRSSIDPQVKNFQWGDLIRAVQE
THDRGFEAPLLLDGDGLLAEGSGFNVVVIKDGVVRSPGRAALPGITRKTV
LEIAESLGHEAILADITLAELLDADEVLGCTTAGGVWPFVSVDGNPISDG
VPGPITQSIIRRYWELNVESSSLLTPVQY

Ligand information

• Ligand ID: PLP
• InChI: InChI=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)
• InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
  OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
  ACDLabs 10.04: O=P(O)(O)OCc1cnc(c(O)c1C=O)C
• Formula: C8 H10 N O6 P
• Name: PYRIDOXAL-5'-PHOSPHATE;
  VITAMIN B6 Phosphate
• ChEMBL: CHEMBL82202
• DrugBank: DB00114
• ZINC: ZINC000001532514
• PDB chain: 3wwh Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wwh A new target region for changing the substrate specificity of amine transaminases.
• Resolution: 1.65 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 score: 1

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

External links

• PDB: RCSB:3wwh, PDBe:3wwh, PDBj:3wwh
• PDBsum: 3wwh
• PubMed: 26030619
• UniProt: F7J696