Structure of PDB 2wie Chain D Binding Site BS01

Receptor Information
>2wie Chain D (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 D Residue 102 [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)		N4 L5 A8 A9 I12
Binding residue
(residue number reindexed from 1)		N4 L5 A8 A9 I12
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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