Structure of PDB 8pn7 Chain J Binding Site BS01

Receptor Information

>8pn7 Chain J (length=212) Species: 272630 (Methylorubrum extorquens AM1)

IAPEPEGPVAHRLAAVAAAIDHKLNIRKRGISGQMRDPSLLTFQRERVVV
LSGQRFNVTVDPDGDDLLVTFDDGTTAPVRSAWRPGAPVWSGTVGDQSVA
IQVRPLLNGVFLQHAGAAAEARVFTRREAELADLMPVKENAGSGKQLLCP
MPGLVKQIMVSEGQEVKNGEPLAIVEAMKMENVLRAERDGTISKIAAKEG
DSLAVDAVILEF

Ligand information

• Ligand ID: BTI
• InChI: InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
• InChIKey: ARDNWGMSCXSPBF-CIUDSAMLSA-N
• SMILES:
  CACTVS 3.341: O=CCCCC[CH]1SC[CH]2NC(=O)N[CH]12
  CACTVS 3.341: O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
  OpenEye OEToolkits 1.5.0: C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2
  ACDLabs 10.04: O=C1NC2C(SCC2N1)CCCCC=O
  OpenEye OEToolkits 1.5.0: C1C2C(C(S1)CCCCC=O)NC(=O)N2
• Formula: C10 H16 N2 O2 S
• Name: 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
• DrugBank: DB07497
• ZINC: ZINC000036470912
• PDB chain: 8pn7 Chain J Residue 700

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pn7 Machine Learning-Supported Enzyme Engineering toward Improved CO2-Fixation of Glycolyl-CoA Carboxylase
• Resolution: 2.03 Å
• Binding residue (original residue number in PDB): M632 K633
• Binding residue (residue number reindexed from 1): M178 K179
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 6.4.1.3: propionyl-CoA carboxylase.

Gene Ontology

Molecular Function

• GO:0004658 propionyl-CoA carboxylase activity
• GO:0005524 ATP binding
• GO:0016874 ligase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0016042 lipid catabolic process

External links

• PDB: RCSB:8pn7, PDBe:8pn7, PDBj:8pn7
• PDBsum: 8pn7
• PubMed: 37983631
• UniProt: C5AWU5