Structure of PDB 7w1t Chain C Binding Site BS02

Receptor Information

>7w1t Chain C (length=156) Species: 9823 (Sus scrofa)

SRGEYVVAKLDDLVNWARRSSLWPMTFGLACCAVEMMHMAAPRYDMDRFG
VVFRASPRQSDVMIVAGTLTNKMAPALRKVYDQMPEPRYVVSMGSCANGG
GYYHYSYSVVRGCDRIVPVDIYVPGCPPTAEALLYGILQLQRKIKREKRL
RIWYRR

Ligand information

• Ligand ID: 970
• InChI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
• InChIKey: JUVIOZPCNVVQFO-HBGVWJBISA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
  CACTVS 3.385: COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C
  ACDLabs 12.01: c3c4C(=O)C5c1c(cc(c(OC)c1)OC)OCC5Oc4c2CC(C(\C)=C)Oc2c3
  OpenEye OEToolkits 2.0.6: CC(=C)C1Cc2c(ccc3c2OC4COc5cc(c(cc5C4C3=O)OC)OC)O1
  CACTVS 3.385: COc1cc2OC[CH]3Oc4c5C[CH](Oc5ccc4C(=O)[CH]3c2cc1OC)C(C)=C
• Formula: C23 H22 O6
• Name: (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one
• ChEMBL: CHEMBL429023
• DrugBank: DB11457
• ZINC: ZINC000003860715
• PDB chain: 7w1t Chain C Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7w1t The coupling mechanism of mammalian mitochondrial complex I.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): G68 M77 F93
• Binding residue (residue number reindexed from 1): G28 M37 F53
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0008137 NADH dehydrogenase (ubiquinone) activity
• GO:0048038 quinone binding
• GO:0051536 iron-sulfur cluster binding
• GO:0051539 4 iron, 4 sulfur cluster binding

External links

• PDB: RCSB:7w1t, PDBe:7w1t, PDBj:7w1t
• PDBsum: 7w1t
• PubMed: 35145322
• UniProt: A0A8D1TL60