Structure of PDB 4p33 Chain B Binding Site BS01

Receptor Information
>4p33 Chain B (length=235) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLTAKNLAKAYKGRRVVEDVSLTVNSGEIVGLLGPNGAGKTTTFYMVVG
IVPRDAGNIIIDDDDISLLPLHARARRGIGYLPQEASIFRRLSVYDNLMA
VLQIRDDLSAEQREDRANELMEEFHIEHLRDSMGQSLSGGERRRVEIARA
LAANPKFILLDQPFAGVDPISVIDIKRIIEHLRDSGLGVLITDHNVRETL
AVCERAYIVSQGHLIAHGTPTEILQDEHVKRVYLG
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 chain4p33 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p33 Decoupling catalytic activity from biological function of the ATPase that powers lipopolysaccharide transport.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Y13 R16 V18 N38 G39 A40 G41 K42 T43 T44 H195
Binding residue
(residue number reindexed from 1)		Y12 R15 V17 N37 G38 A39 G40 K41 T42 T43 H194
Annotation score5
Enzymatic activity
Enzyme Commision number 7.5.2.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0015920 lipopolysaccharide transport
GO:0043165 Gram-negative-bacterium-type cell outer membrane assembly
GO:0055085 transmembrane transport
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:1990351 transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4p33, PDBe:4p33, PDBj:4p33
PDBsum4p33
PubMed24639492
UniProtP0A9V1|LPTB_ECOLI Lipopolysaccharide export system ATP-binding protein LptB (Gene Name=lptB)

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