Structure of PDB 2obm Chain A Binding Site BS02

Receptor Information
>2obm Chain A (length=340) Species: 574521 (Escherichia coli O127:H6 str. E2348/69) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKIRVGDALLGRLIDGIGRPMESNIVAPYLPFERSLYAEPPRQVIDQPFI
LGVRAIDGLLTCGIGQRIGIFAGSGVGKSTLLGMICNGASADIIVLALIG
ERGREVNEFLALLPQSTLSKCVLVVTTSDRPALERMKAAFTATTIAEYFR
DQGKNVLLMMDSVTRYARAARDVGLASGEPDVRGGFPPSVFSSLPKLLER
AGPAPKGSITAIYTVLLESDNVNDPIGDEVRSILDGHIVLTRELAEENHF
PAIDIGLSASRVMHNVVTSEHLRAAAECKKLIATYKNPELLIRIGEYMGQ
DPEADKAIKNRKLIQNFIQQSTKDISSYEKTIESLFKVVA
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 chain2obm Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2obm Structural analysis of a prototypical ATPase from the type III secretion system.
Resolution2.25 Å
Binding residue
(original residue number in PDB)
G180 G182 K183 S184 T185 F355 T428
Binding residue
(residue number reindexed from 1)
G75 G77 K78 S79 T80 F250 T322
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K183 E206 R207 R366
Catalytic site (residue number reindexed from 1) K78 E101 R102 R261
Enzyme Commision number 7.4.2.8: protein-secreting ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0009058 biosynthetic process
GO:0030254 protein secretion by the type III secretion system
Cellular Component
GO:0005737 cytoplasm
GO:0030257 type III protein secretion system complex

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:2obm, PDBe:2obm, PDBj:2obm
PDBsum2obm
PubMed17237797
UniProtB7UMA6

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