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Structure of PDB 2e5y Chain A Binding Site BS01

Receptor Information >2e5y Chain A (length=133) Species: 2334 (Bacillus sp. PS3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MKTIHVSVVTPDGPVYEDDVEMVSVKAKSGELGILPGHIPLVAPLEISAA RLKKGGKTQYIAVSGGFLEVRPDKVTILAQAAERAEDIDVLRAKAAKERA ERRLQSQQDDIDFKRAELALKRAMNRLSVAEMK

Ligand information Ligand ID ATP InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 InChIKey ZKHQWZAMYRWXGA-KQYNXXCUSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O Formula C10 H16 N5 O13 P3 Name ADENOSINE-5'-TRIPHOSPHATE ChEMBL CHEMBL14249 DrugBank DB00171 ZINC ZINC000004261765 PDB chain 2e5y Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 2e5y Structures of the thermophilic F1-ATPase {varepsilon} subunit suggesting ATP-regulated arm motion of its C-terminal domain in F1 Resolution 1.92 Å Binding residue (original residue number in PDB) E83 I88 D89 R92 A93 R122 R126 Binding residue (residue number reindexed from 1) E83 I88 D89 R92 A93 R122 R126 Annotation score 5 Binding affinity MOAD: Kd=22mM PDBbind-CN: -logKd/Ki=5.85,Kd=1.4uM

Enzymatic activity Enzyme Commision number 3.6.3.14: Transferred entry: 7.1.2.2.

Gene Ontology Molecular Function GO:0046933 proton-transporting ATP synthase activity, rotational mechanism

	Biological Process
GO:0015986	proton motive force-driven ATP synthesis

	Cellular Component
GO:0045261	proton-transporting ATP synthase complex, catalytic core F(1)

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