Structure of PDB 2wie Chain B Binding Site BS01

Receptor Information
>2wie Chain B (length=82) Species: 118562 (Arthrospira platensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MESNLTTAASVIAAALAVGIGSIGPGLGQGQAAGQAVEGIARQPEAEGKI
RGTLLLSLAFMEALTIYGLVVALVLLFANPFV
Ligand information
Ligand IDCVM
InChIInChI=1S/C22H40O11/c23-10-13-15(25)16(26)18(28)22(31-13)33-20-14(11-24)32-21(19(29)17(20)27)30-9-5-4-8-12-6-2-1-3-7-12/h12-29H,1-11H2/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyJRNQXDHDSXBSFV-WXFJLFHKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1C1CCC(CC1)CCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
OpenEye OEToolkits 1.6.1C1CCC(CC1)CCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
CACTVS 3.352OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O(CCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
CACTVS 3.352OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
FormulaC22 H40 O11
NameCYMAL-4;
4-CYCLOHEXYLBUTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE
ChEMBL
DrugBank
ZINCZINC000058632213
PDB chain2wie Chain B Residue 108 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wie High-Resolution Structure of the Rotor Ring of a Proton-Dependent ATP Synthase.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		A59 E62
Binding residue
(residue number reindexed from 1)		A59 E62
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.3.14: Transferred entry: 7.1.2.2.
Gene Ontology
Molecular Function
GO:0008289 lipid binding
GO:0015078 proton transmembrane transporter activity
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:1902600 proton transmembrane transport
Cellular Component
GO:0009579 thylakoid
GO:0016020 membrane
GO:0031676 plasma membrane-derived thylakoid membrane
GO:0033177 proton-transporting two-sector ATPase complex, proton-transporting domain
GO:0042651 thylakoid membrane
GO:0045263 proton-transporting ATP synthase complex, coupling factor F(o)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2wie, PDBe:2wie, PDBj:2wie
PDBsum2wie
PubMed19783985
UniProtA5HEI4

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