Structure of PDB 5bqj Chain A Binding Site BS01

Receptor Information
>5bqj Chain A (length=74) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQLVLAAKYIGAGISTIGLLGAGIGIAIVFAALINGVSRNPSIKDTVFPM
AILGFALSEATGLFCLMVSFLLLF
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 B Residue 102 [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)		A60 F64
Binding residue
(residue number reindexed from 1)		A60 F64
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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