Structure of PDB 4chi Chain B Binding Site BS01

Receptor Information

>4chi Chain B (length=319) Species: 330879 (Aspergillus fumigatus Af293)

SMDKVFSGYYARQKLLERSDNPFSKGIAYVEGKLVLPSDARIPLLDEGFM
HSDLTYDVISVWDGRFFRLDDHLQRILESCDKMRLKFPLALSSVKNILAE
MVAKSGIRDAFVEVIVTRGLTGVRGSKPEDLYNNNIYLLVLPYIWVMAPE
NQLHGGEAIITRTVRRTPPGAFDPTIKNLQWGDLTKGLFEAMDRGATYPF
LTDGDTNLTEGSGFNIVLVKNGIIYTPDRGVLRGITRKSVIDVARANSID
IRLEVVPVEQAYHSDEIFMCTTAGGIMPITLLDGQPVNDGQVGPITKKIW
DGYWEMHYNPAYSFPVDYG

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: 4chi Chain B Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4chi Crystallographic Characterization of the (R)-Selective Amine Transaminase from Aspergillus Fumigatus.
• Resolution: 1.27 Å
• Binding residue (original residue number in PDB): R77 K179 E212 G215 F216 L234 G236 I237 T238 T274
• Binding residue (residue number reindexed from 1): R75 K177 E210 G213 F214 L232 G234 I235 T236 T272
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y58 K179 E212 L234
• Catalytic site (residue number reindexed from 1): Y56 K177 E210 L232
• Enzyme Commision number: 2.6.1.-

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0008483 transaminase activity

Biological Process

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

Cellular Component

• GO:0005575 cellular_component

External links

• PDB: RCSB:4chi, PDBe:4chi, PDBj:4chi
• PDBsum: 4chi
• PubMed: 24699652
• UniProt: Q4WH08