Structure of PDB 3wwj Chain J Binding Site BS01

Receptor Information

>3wwj Chain J (length=319) Species: 1042534 (Arthrobacter sp. KNK168)

YTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEARISIFDQGFY
TSDATYTTFHVWNGNAFRLGDHIERLFSNAESIRLIPPLTQDEVKEIALE
LVAKTELREAMVTVTITRGYSSTPFERDITKHRPQVYMSACPYQWIVPFD
RIRDGVHLMVAQSVRRTPRSSIDPQVKNFQWGDLIRAIQETHDRGFELPL
LLDCDNLLAEGPGFNVVVIKDGVVRSPGRAALPGITRKTVLEIAESLGHE
AILADITPAELYDADEVLGCSTGGGVWPFVSVDGNSISDGVPGPVTQSII
RRYWELNVEPSSLLTPVQY

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: 3wwj Chain J Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wwj A new target region for changing the substrate specificity of amine transaminases.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): R86 K188 E221 G224 F225 N226 L243 G245 I246 T247 T283
• Binding residue (residue number reindexed from 1): R75 K177 E210 G213 F214 N215 L232 G234 I235 T236 T272
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y67 K188 E221 L243
• Catalytic site (residue number reindexed from 1): Y56 K177 E210 L232
• Enzyme Commision number: 2.1.6.18

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:3wwj, PDBe:3wwj, PDBj:3wwj
• PDBsum: 3wwj
• PubMed: 26030619
• UniProt: F7J696