Structure of PDB 8f2k Chain B Binding Site BS03

Receptor Information
>8f2k Chain B (length=485) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLNETGRVLAVGDGIARVFGLNNIQAEELVEFSSGVKGMALNLEPGQVGI
VLFGSDRLVKEGELVKRTGNIVDVPVGPGLLGRVVDALGNPIDGKGPIDA
AGRSRAQVKAPGILPRRSVHEPVQTGLKAVDALVPIGRGQRELIIGDRQT
GKTAVALDTILNQKRWNNGSDESKKLYCVYVAVGQKRSTVAQLVQTLEQH
DAMKYSIIVAATASEAAPLQYLAPFTAASIGEWFRDNGKHALIVYDDLSK
QAVAYRQLSLLLRRPPGREAYPGDVFYLHSRLLERAAKLSEKEGSGSLTA
LPVIETQGGDVSAYIPTNVISITDGQIFLEAELFYKGIRPAINVGLSVSR
VGSAAQVKALKQVAGSLKLFLAQYREVAAFAQFGSDLDASTKQTLVRGER
LTQLLKQNQYSPLATEEQVPLIYAGVNGHLDGIELSRIGEFESSFLSYLK
SNHNELLTEIREKGELSKELLASLKSATESFVATF
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
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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)		Q351 G370 V373 K393 A397 Q398
Binding residue
(residue number reindexed from 1)		Q326 G345 V348 K368 A372 Q373
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0032559 adenyl ribonucleotide binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0015986 proton motive force-driven ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0045261 proton-transporting ATP synthase complex, catalytic core F(1)

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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
UniProtP07251|ATPA_YEAST ATP synthase subunit alpha, mitochondrial (Gene Name=ATP1)

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