Structure of PDB 7arj Chain F Binding Site BS01

Receptor Information
>7arj Chain F (length=225) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILLQCDNLCKRYQEGSVQTDVLHNVSFSVGEGEMMAIVGSSGSGKSTLLH
LLGGLDTPTSGDVIFNGQPMSKLSSAAKAELRNQKLGFIYQFHHLLPDFT
ALENVAMPLLIGKKKPAEINSRALEMLKAVGLDHRANHRPSELSGGERQR
VAIARALVNNPRLVLADEPTGNLDARNADSIFQLLGELNRLQGTAFLVVT
HDLQLAKRMSRQLEMRDGRLTAELS
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain7arj Chain F Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7arj Structural basis for bacterial lipoprotein relocation by the transporter LolCDE.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y15 S44 G45 S46 G47 K48 S49
Binding residue
(residue number reindexed from 1)		Y12 S41 G42 S43 G44 K45 S46
Annotation score3
Enzymatic activity
Enzyme Commision number 7.6.2.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0022857 transmembrane transporter activity
GO:0140306 lipoprotein releasing activity
Biological Process
GO:0044873 lipoprotein localization to membrane
GO:0044874 lipoprotein localization to outer membrane
GO:0055085 transmembrane transport
GO:0089705 protein localization to outer membrane
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:0098797 plasma membrane protein complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7arj, PDBe:7arj, PDBj:7arj
PDBsum7arj
PubMed33782615
UniProtP75957|LOLD_ECOLI Lipoprotein-releasing system ATP-binding protein LolD (Gene Name=lolD)

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