Structure of PDB 8dck Chain E Binding Site BS01

Receptor Information
>8dck Chain E (length=691) Species: 199310 (Escherichia coli CFT073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYGLYALEILAQYHNVSVNPEEIKHRFDTDGTGLGLTSWLLAAKSLELKV
KQVKKTIDRLNFISLPALVWREDGRHFILTKVSKEANRYLIFDLEQRNPR
VLEQSEFEALYQGHIILIASRSSLAKFDFTWFIPAIIKYRKIFIETLVVS
VFLQLFALITPLFFQVVMDKVLVHRGFSTLNVITVALSVVVVFEIILSGL
RTYIFAHSTSRIDVELGAKLFRHLLALPISYFESRRVGDTVARVRELDQI
RNFLTGQALTSVLDLLFSFIFFAVMWYYSPKLTLVILFSLPCYAAWSVFI
SPILRRRLDDKFSRNADNQSFLVESVTAINTIKAMAVSPQMTNIWDKQLA
GYVAAGFKVTVLATIGQQGIQLIQKTVMIINLWLGAHLVISGDLSIGQLI
AFNMLAGQIVAPVIRLAQIWQDFQQVGISVTRLGDVLNSPTESYHGKLAL
PEINGNITFRNIRFRYKPDSPVILDNINLSIKQGEVIGIVGRSGSGKSTL
TKLIQRFYIPENGQVLIDGHDLALADPNWLRRQVGVVLQDNVLLNRSIID
NISLANPGMSVEKVIYAAKLAGAHDFISELREGYNTIVGEQGAGLSGGQR
QRIAIARALVNNPKILIFDQATSALDYESEHIIMRNMHKICKGRTVIIIA
HRLSTVKNADRIIVMEKGKIVEQGKHKELLSEPESLYSYLY
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 E 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 I484 S504 G505 S506 G507 K508 S509 T510 Q550 Q631 H662
Binding residue
(residue number reindexed from 1)		Y466 I473 S493 G494 S495 G496 K497 S498 T499 Q539 Q620 H651
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
View graph for
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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