Structure of PDB 4p31 Chain A Binding Site BS01

Receptor Information
>4p31 Chain A (length=234) 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
LAANPKFILLDEPFAGVDPISVIDIKRIIEHLRDSGLGVLITDHNVRETL
AVCERAYIVSQGHLIAHGTPTEILQDEHVKRVYL
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 chain4p31 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p31 Decoupling catalytic activity from biological function of the ATPase that powers lipopolysaccharide transport.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y13 R16 V18 G39 G41 K42 T43 T44
Binding residue
(residue number reindexed from 1)		Y12 R15 V17 G38 G40 K41 T42 T43
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:4p31, PDBe:4p31, PDBj:4p31
PDBsum4p31
PubMed24639492
UniProtP0A9V1|LPTB_ECOLI Lipopolysaccharide export system ATP-binding protein LptB (Gene Name=lptB)

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