Structure of PDB 8f2k Chain E Binding Site BS02

Receptor Information
>8f2k Chain E (length=469) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PITGKVTAVIGAIVDVHFEQSELPAILNALEIKTPQGKLVLEVAQHLGEN
TVRTIAMDGTEGLVRGEKVLDTGGPISVPVGRETLGRIINVIGEPIDERG
PIKSKLRKPIHADPPSFAEQSTSAEILETGIKVVDLLAPYARGGKIGLFG
GAGVGKTVFIQELINNIAKAHGGFSVFTGVGERTREGNDLYREMKETGVI
NLEGESKVALVFGQMNEPPGARARVALTGLTIAEYFRDEEGQDVLLFIDN
IFRFTQAGSEVSALLGRIPSAVGYQPTLATDMGLLQERITTTKKGSVTSV
QAVYVPADDLTDPAPATTFAHLDATTVLSRGISELGIYPAVDPLDSKSRL
LDAAVVGQEHYDVASKVQETLQTYKSLQDIIAILGMDELSEQDKLTVERA
RKIQRFLSQPFAVAEVFTGIPGKLVRLKDTVASFKAVLEGKYDNIPEHAF
YMVGGIEDVVAKAEKLAAE
Ligand information
Ligand IDXBC
InChIInChI=1S/C33H51NO8/c1-7-12-26(35)22(4)32(39)34-16-11-10-14-21(3)31(38)23(5)29-15-9-8-13-20(2)27(36)18-24-17-25(41-6)19-28(37)30(24)33(40)42-29/h8-11,17,19-23,26-27,29,31,35-38H,7,12-16,18H2,1-6H3,(H,34,39)/b9-8-,11-10-/t20-,21+,22+,23+,26-,27+,29-,31+/m0/s1
InChIKeyUXPPKIOUXFFKDI-QGMVIAOPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(C(C)C(=O)NCC=CCC(C)C(C(C)C1CC=CCC(C(Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O
CACTVS 3.385CCC[CH](O)[CH](C)C(=O)NCC=CC[CH](C)[CH](O)[CH](C)[CH]1CC=CC[CH](C)[CH](O)Cc2cc(OC)cc(O)c2C(=O)O1
CACTVS 3.385CCC[C@H](O)[C@@H](C)C(=O)NC\C=C/C[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1C\C=C/C[C@H](C)[C@H](O)Cc2cc(OC)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.7CCC[C@@H]([C@@H](C)C(=O)NC/C=C\C[C@@H](C)[C@H]([C@H](C)[C@@H]1C/C=C\C[C@@H]([C@@H](Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O
ACDLabs 12.01CCCC(O)C(C)C(=O)NC\C=C/CC(C)C(O)C(C)C1CC=CCC(C)C(O)Cc2cc(OC)cc(O)c2C(=O)O1
FormulaC33 H51 N O8
NameCruentaren A;
(2R,3S)-N-{(2Z,5R,6R,7S)-7-[(3S,5Z,8S,9R)-9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-6-hydroxy-5-methyloct-2-en-1-yl}-3-hydroxy-2-methylhexanamide
ChEMBLCHEMBL5284570
DrugBank
ZINCZINC000060003953
PDB chain8f2k Chain E Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8f2k Late-stage diversification of cruentaren A based on cryo-EM structure with ATP synthase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		E341 G343 Y345 F424 T425 I427 Y458
Binding residue
(residue number reindexed from 1)		E334 G336 Y338 F417 T418 I420 Y451
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
GO:0046961 proton-transporting ATPase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0042776 proton motive force-driven mitochondrial ATP synthesis
GO:0046034 ATP metabolic process
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:0045259 proton-transporting ATP synthase complex
GO:0045261 proton-transporting ATP synthase complex, catalytic core F(1)
GO:0045267 proton-transporting ATP synthase, catalytic core

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8f2k, PDBe:8f2k, PDBj:8f2k
PDBsum8f2k
PubMed36867738
UniProtP00830|ATPB_YEAST ATP synthase subunit beta, mitochondrial (Gene Name=ATP2)

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