Structure of PDB 5bqj Chain K Binding Site BS01

Receptor Information
>5bqj Chain K (length=75) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQLVLAAKYIGAGISTIGLLGAGIGIAIVFAALINGVSRNPSIKDTVFPM
AILGFALSEATGLFCLMVSFLLLFG
Ligand information
Ligand IDE21
InChIInChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-26(4)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)25(3)18-19-37(48)55-41-28(6)36(23-34(33)47)57-45(32(41)10)21-20-24(2)35(56-45)22-27(5)46/h13-15,17-19,24-36,38,40-42,46-47,49,51-52,54H,12,16,20-23H2,1-11H3/b14-13+,17-15+,19-18+/t24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35-,36-,38+,40+,41+,42-,44+,45+/m0/s1
InChIKeySCVGLVGTMYJVOI-AAYFJTACSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC1C=CC=CCC(C(C(C(=O)C(C(C(C(=O)C(C(C(C=CC(=O)OC2C(C(CC1O)OC3(C2C)CCC(C(O3)CC(C)O)C)C)C)O)C)C)O)C)(C)O)O)C
CACTVS 3.385CC[CH]1C=CC=CC[CH](C)[CH](O)[C](C)(O)C(=O)[CH](C)[CH](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C=CC(=O)O[CH]2[CH](C)[CH](C[CH]1O)O[C]3(CC[CH](C)[CH](C[CH](C)O)O3)[CH]2C
ACDLabs 12.01CC1C3(OC2C(C1OC(=O)C=CC(C)C(O)C(C)C(=O)C(C(O)C(C)C(=O)C(C(O)C(CC=CC=CC(CC)C(O)C2)C)(C)O)C)C)OC(C(CC3)C)CC(C)O
OpenEye OEToolkits 1.9.2CC[C@H]1/C=C/C=C/C[C@H]([C@@H]([C@@](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](/C=C/C(=O)O[C@@H]2[C@@H]([C@H](C[C@H]1O)O[C@@]3([C@H]2C)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)C)O)C)C)O)C)(C)O)O)C
CACTVS 3.385CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)\C=C\C(=O)O[C@@H]2[C@H](C)[C@H](C[C@H]1O)O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@H]2C
FormulaC45 H74 O12
Name21-hydroxy-oligomycin
ChEMBL
DrugBank
ZINCZINC000255264223
PDB chain5bqj Chain K Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5bqj Oligomycin frames a common drug-binding site in the ATP synthase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I52 A56 E59 A60 L63
Binding residue
(residue number reindexed from 1)		I52 A56 E59 A60 L63
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.-.-
Gene Ontology
Molecular Function
GO:0008289 lipid binding
GO:0015078 proton transmembrane transporter activity
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0015986 proton motive force-driven ATP synthesis
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005758 mitochondrial intermembrane space
GO:0005829 cytosol
GO:0016020 membrane
GO:0031966 mitochondrial membrane
GO:0033177 proton-transporting two-sector ATPase complex, proton-transporting domain
GO:0045263 proton-transporting ATP synthase complex, coupling factor F(o)

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5bqj, PDBe:5bqj, PDBj:5bqj
PDBsum5bqj
PubMed
UniProtP61829|ATP9_YEAST ATP synthase subunit 9, mitochondrial (Gene Name=OLI1)

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