Structure of PDB 6mqq Chain A Binding Site BS01

Receptor Information

>6mqq Chain A (length=455) Species: 546 (Citrobacter freundii)

NYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDS
GTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRG
AENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLN
IAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVR
ELTAAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGC
TMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEA
MAIGLREAMQYEYIEHRVKQVRYLGDKLKAAGVPIVEPVGGHAVFLDARR
FCEHLTQDEFPAQSLAASIYVETGVRSMERGIISAGRNNVTGEHHRPKLE
TVRLTIPRRVYTYAHMDVVADGIIKLYQHKEDIRGLKFIYEPKQLRAFTA
RFDYI

Ligand information

• Ligand ID: CQG
• InChI: InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
• InChIKey: GCNTZFIIOFTKIY-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Oc1ccncc1
  ACDLabs 12.01
  OpenEye OEToolkits 2.0.6: c1cnccc1O
• Formula: C5 H5 N O
• Name: pyridin-4-ol
• ChEMBL: CHEMBL237459
• ZINC: ZINC000086012953
• PDB chain: 6mqq Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6mqq Pressure and Temperature Effects on the Formation of Aminoacrylate Intermediates of Tyrosine Phenol-lyase Demonstrate Reaction Dynamics
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): F123 T124 R381 F449
• Binding residue (residue number reindexed from 1): F122 T123 R380 F448
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y71 F123 T124 D214 T216 K257 A448
• Catalytic site (residue number reindexed from 1): Y70 F122 T123 D213 T215 K256 A447
• Enzyme Commision number: 4.1.99.2: tyrosine phenol-lyase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0016830 carbon-carbon lyase activity
• GO:0050371 tyrosine phenol-lyase activity

Biological Process

• GO:0006520 amino acid metabolic process
• GO:0006570 tyrosine metabolic process
• GO:0009072 aromatic amino acid metabolic process

External links

• PDB: RCSB:6mqq, PDBe:6mqq, PDBj:6mqq
• PDBsum: 6mqq
• UniProt: P31013|TPL_CITFR Tyrosine phenol-lyase (Gene Name=tpl)