Structure of PDB 2ff7 Chain A Binding Site BS01

Receptor Information
>2ff7 Chain A (length=243) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHDITFRNIRFRYKPDSPVILDNINLSIKQGEVIGIVGRSGSGKSTLTKL
IQRFYIPENGQVLIDGHDLALADPNWLRRQVGVVLQDNVLLNRSIIDNIS
LANPGMSVEKVIYAAKLAGAHDFISELREGYNTIVGEQGAGLSGGQRQRI
AIARALVNNPKILIFDEATSALDYESEHVIMRNMHKICKGRTVIIIAHRL
STVKNADRIIVMEKGKIVEQGKHKELLSEPESLYSYLYQLQSD
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 chain2ff7 Chain A Residue 708 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ff7 A structural analysis of asymmetry required for catalytic activity of an ABC-ATPase domain dimer.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y477 I484 G505 S506 G507 K508 S509 T510
Binding residue
(residue number reindexed from 1)		Y13 I20 G41 S42 G43 K44 S45 T46
Annotation score5
Binding affinityMOAD: Kd=7.1uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:2ff7, PDBe:2ff7, PDBj:2ff7
PDBsum2ff7
PubMed16858415
UniProtP08716|HLYBP_ECOLX Alpha-hemolysin translocation ATP-binding protein HlyB (Gene Name=hlyB)

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