Structure of PDB 6mbn Chain B Binding Site BS01

Receptor Information
>6mbn Chain B (length=241) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SATLTAKNLAKAYKGRRVVEDVSLTVNSGEIVGLLGPNGAGKTTTFYMVV
GIVPRDAGNIIIDDDDISLLPLHARARRGIGYLPQEASIFRRLSVYDNLM
AVLQIRDDLSAEQREDRANELMEEFHIEHLRDSMGQSLSGGERRRVEIAR
ALAANPKFILLDQPFAGVDPISVIDIKRIIEHLRDSGLGVLITDHNVRET
LAVCERAYIVSQGHLIAHGTPTEILQDEHVKRVYLGEDFRL
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 chain6mbn Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mbn Combining Mutations That Inhibit Two Distinct Steps of the ATP Hydrolysis Cycle Restores Wild-Type Function in the Lipopolysaccharide Transporter and Shows that ATP Binding Triggers Transport.
Resolution1.957 Å
Binding residue
(original residue number in PDB)		Y13 R16 V18 N38 G39 G41 K42 T43 T44 H195
Binding residue
(residue number reindexed from 1)		Y13 R16 V18 N38 G39 G41 K42 T43 T44 H195
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:6mbn, PDBe:6mbn, PDBj:6mbn
PDBsum6mbn
PubMed31431556
UniProtP0A9V1|LPTB_ECOLI Lipopolysaccharide export system ATP-binding protein LptB (Gene Name=lptB)

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