Structure of PDB 8dck Chain J Binding Site BS02

Receptor Information
>8dck Chain J (length=570) Species: 199310 (Escherichia coli CFT073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFDFTWFIPAIIKYRKIFIETLVVSVFLQLFALITPLFFQVVMDKVLVHR
GFSTLNVITVALSVVVVFEIILSGLRTYIFAHSTSRIDVELGAKLFRHLL
ALPISYFESRRVGDTVARVRELDQIRNFLTGQALTSVLDLLFSFIFFAVM
WYYSPKLTLVILFSLPCYAAWSVFISPILRRRLDDKFSRNADNQSFLVES
VTAINTIKAMAVSPQMTNIWDKQLAGYVAAGFKVTVLATIGQQGIQLIQK
TVMIINLWLGAHLVISGDLSIGQLIAFNMLAGQIVAPVIRLAQIWQDFQQ
VGISVTRLGDVLNSPTESYHGKLALPEINGNITFRNIRFRYKPDSPVILD
NINLSIKQGEVIGIVGRSGSGKSTLTKLIQRFYIPENGQVLIDGHDLALA
DPNWLRRQVGVVLQDNVLLNRSIIDNISLANPGMSVEKVIYAAKLAGAHD
FISELREGYNTIVGEQGAGLSGGQRQRIAIARALVNNPKILIFDQATSAL
DYESEHIIMRNMHKICKGRTVIIIAHRLSTVKNADRIIVMEKGKIVEQGK
HKELLSEPESLYSYLYQLQS
Ligand information
Ligand IDATP
InChIInChI=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
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(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
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8dck Chain J Residue 801 [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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PDB8dck The hemolysin A secretion system is a multi-engine pump containing three ABC transporters.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		Y477 S504 G505 G507 K508 S509 T510 Q550
Binding residue
(residue number reindexed from 1)		Y341 S368 G369 G371 K372 S373 T374 Q414
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008233 peptidase activity
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0034040 ATPase-coupled lipid transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006508 proteolysis
GO:0006869 lipid transport
GO:0030253 protein secretion by the type I secretion system
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030256 type I protein secretion system complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8dck, PDBe:8dck, PDBj:8dck
PDBsum8dck
PubMed36055198
UniProtQ8FDZ8|HLYB_ECOL6 Alpha-hemolysin translocation ATP-binding protein HlyB (Gene Name=hlyB)

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