Structure of PDB 8xiy Chain A Binding Site BS01

Receptor Information

>8xiy Chain A (length=319) Species: 341663 (Aspergillus terreus NIH2624)

SMDKVFAGYAARQAILESTETTNPFAKGIAWVEGELVPLAEARIPLLDQG
FMHSDLTYDVPSVWDGRFFRLDDHLTRLEASCTKLRLRLPLPRDEVKQIL
VEMVAKSGIRDAFVELIVTRGLKGVRGTRPEDIVNNLYMFVQPYVWVMEP
DMQRVGGSAVVARTVRRVPPGAIDPTVKNLQWGDLVRGMFEAADRGATYP
FLTDGDANLTEGSGFNIVLVKDGVLYTPDRGVLQGVTRKSVIDAAEAFGI
EVRVEFVPVELAYRCDEIFMCTTAGGIMPITTLDGMPVNGGQIGPITKKI
WDGYWAMHYDAAYSFEIDY

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: 8xiy Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8xiy Efficient bioamination with an omega-transaminase mutant from Aspergillus terreus
• Resolution: 2.09 Å
• Binding residue (original residue number in PDB): R79 K180 E213 G216 F217 N218 L235 G237 V238 T239 T274 T275
• Binding residue (residue number reindexed from 1): R77 K178 E211 G214 F215 N216 L233 G235 V236 T237 T272 T273
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0046872 metal ion binding

Biological Process

• GO:0019752 carboxylic acid metabolic process
• GO:0046394 carboxylic acid biosynthetic process

External links

• PDB: RCSB:8xiy, PDBe:8xiy, PDBj:8xiy
• PDBsum: 8xiy
• UniProt: Q0C8G1