Structure of PDB 3wx9 Chain C Binding Site BS01

Receptor Information

>3wx9 Chain C (length=404) Species: 70601 (Pyrococcus horikoshii OT3)

SMLGDVERFFSKKALEMRASEVRELLKLVETSDIISLAGGLPNPKTFPKE
IIRDILVEIMEKYADKALQYGTTKGFTPLRETLMKWLGKRYGISQDNDIM
ITSGSQQALDLIGRVFLNPGDIVVVEAPTYLAALQAFNFYEPQYIQIPLD
DEGMKVEILEEKLKELKSQGKKVKVVYTVPTFQNPAGVTMNEDRRKYLLE
LASEYDFIVVEDDPYGELRYSGNPEKKIKALDNEGRVIYLGTFSKILAPG
FRIGWMVGDPGIIRKMEIAKQSTDLCTNVFGQVVAWRYVDGGYLEKHIPE
IRKFYKPRRDAMLEALEEFMPEGVKWTKPEGGMFIWVTLPDGIDSKKMLE
RAIKKGVAYVPGEAFYAHRDVKNTMRLNFTYVDEDKIMEGIKRLAETIKE
ELKA

Ligand information

• Ligand ID: PMP
• InChI: InChI=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)
• InChIKey: ZMJGSOSNSPKHNH-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=P(O)(O)OCc1cnc(c(O)c1CN)C
  OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)CN)O
  CACTVS 3.341: Cc1ncc(CO[P](O)(O)=O)c(CN)c1O
• Formula: C8 H13 N2 O5 P
• Name: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE;
  PYRIDOXAMINE-5'-PHOSPHATE
• ChEMBL: CHEMBL1235353
• DrugBank: DB02142
• ZINC: ZINC000001532708
• PDB chain: 3wx9 Chain C Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wx9 Crystal structure of Pyrococcus horikoshii kynurenine aminotransferase in complex with PMP, GLA, 4AD, 2OG, GLU and KYA
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): G128 S129 Q130 Y154 N208 D236 P238 Y239 T266 S268 K269 R276
• Binding residue (residue number reindexed from 1): G104 S105 Q106 Y130 N184 D212 P214 Y215 T242 S244 K245 R252
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0008483 transaminase activity
• GO:0030170 pyridoxal phosphate binding

Biological Process

• GO:0009058 biosynthetic process
• GO:1901605 alpha-amino acid metabolic process

External links

• PDB: RCSB:3wx9, PDBe:3wx9, PDBj:3wx9
• PDBsum: 3wx9
• UniProt: O57946