Structure of PDB 2dpy Chain B Binding Site BS01

Receptor Information
>2dpy Chain B (length=426) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAVRRYGRLTRATGLVLEATGLQLPLGATCIIERQDGPETKEVESEVVGF
NGQRLFLMPLEEVEGILPGARVYARSGKQLPLGPALLGRVLDGGGKPLDG
LPAPDTLETGALITPPFNPLQRTPIEHVLDTGVRAINALLTVGRGQRMGL
FAGSGVGKSVLLGMMARYTRADVIVVGLIGERGREVKDFIENILGPDGRA
RSVVIAAPADVSPLLRMQGAAYATRIAEDFRDRGQHVLLIMDSLTRYAMA
QREIALAIGEPPATKGYPPSVFAKLPALVERAGNGIHGGGSITAFYTVLT
EGDDQQDPIADSARAILDGHIVLSRRLAEAGHYPAIDIEASISRAMTALI
TEQHYARVRLFKQLLSSFQRNRDLVSVGAYAKGSDPMLDKAITLWPQLEA
FLQQGIFERADWEDSLQALDLIFPTV
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2dpy Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2dpy Structural similarity between the flagellar type III ATPase FliI and F1-ATPase subunits
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G187 K188 S189 V190 Y363 I436
Binding residue
(residue number reindexed from 1)		G157 K158 S159 V160 Y333 I406
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K188 E211 R212 R374
Catalytic site (residue number reindexed from 1) K158 E181 R182 R344
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
GO:0046961 proton-transporting ATPase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0009058 biosynthetic process
GO:0015031 protein transport
GO:0015986 proton motive force-driven ATP synthesis
GO:0030254 protein secretion by the type III secretion system
GO:0044780 bacterial-type flagellum assembly
GO:0044781 bacterial-type flagellum organization
GO:0071973 bacterial-type flagellum-dependent cell motility
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005737 cytoplasm
GO:0030257 type III protein secretion system complex
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:2dpy, PDBe:2dpy, PDBj:2dpy
PDBsum2dpy
PubMed17202259
UniProtP26465|FLII_SALTY Flagellum-specific ATP synthase (Gene Name=fliI)

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