Structure of PDB 7khr Chain l Binding Site BS01

Receptor Information
>7khr Chain l (length=150) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGPEYASFFAVMGASAAMVFSALGAAYGTAKSGTGIAAMSVMRPEMIMKS
IIPVVMAGIIAIYGLVVAVLIANSLNDGISLYRSFLQLGAGLSVGLSGLA
AGFAIGIVGDAGVRGTAQQPRLFVGMILILIFAEVLGLYGLIVALILSTK
Ligand information
Ligand IDWEV
InChIInChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23-,24+,25+,26+,27-,28+,30+,31-,32-,33-,35-/m1/s1
InChIKeyXDHNQDDQEHDUTM-XJKSCTEHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[C@H]1/C=C/C=C(C)/C[C@@H](C)[C@H](O)[C@H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@H](O2)C(C)C
ACDLabs 12.01COC1C=CC=C(CC(C)C(C(C=C(C=C(C(OC1C(C)C(O)C(C)C2(CC(O)C(C(O2)C(C)C)C)O)=O)OC)C)C)O)C
OpenEye OEToolkits 2.0.7CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C
CACTVS 3.385CO[CH]1C=CC=C(C)C[CH](C)[CH](O)[CH](C)C=C(C)C=C(OC)C(=O)O[CH]1[CH](C)[CH](O)[CH](C)[C]2(O)C[CH](O)[CH](C)[CH](O2)C(C)C
OpenEye OEToolkits 2.0.7C[C@@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C
FormulaC35 H58 O9
Name(5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose
ChEMBL
DrugBank
ZINC
PDB chain7khr Chain l Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7khr Molecular basis of V-ATPase inhibition by bafilomycin A1.
Resolution3.62 Å
Binding residue
(original residue number in PDB)		M53 V60
Binding residue
(residue number reindexed from 1)		M48 V55
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015078 proton transmembrane transporter activity
GO:0046961 proton-transporting ATPase activity, rotational mechanism
Biological Process
GO:0045851 pH reduction
GO:1902600 proton transmembrane transport
Cellular Component
GO:0000220 vacuolar proton-transporting V-type ATPase, V0 domain
GO:0005737 cytoplasm
GO:0016020 membrane
GO:0016469 proton-transporting two-sector ATPase complex
GO:0030665 clathrin-coated vesicle membrane
GO:0030672 synaptic vesicle membrane
GO:0031410 cytoplasmic vesicle
GO:0033177 proton-transporting two-sector ATPase complex, proton-transporting domain
GO:0033179 proton-transporting V-type ATPase, V0 domain
GO:0045202 synapse

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7khr, PDBe:7khr, PDBj:7khr
PDBsum7khr
PubMed33741963
UniProtP23956|VATL_BOVIN V-type proton ATPase 16 kDa proteolipid subunit c (Gene Name=ATP6V0C)

[Back to BioLiP]