Structure of PDB 5eg1 Chain B Binding Site BS02

Receptor Information
>5eg1 Chain B (length=576) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQKNSLFNYIYSLMDVRGKFLFFSMLFITSLSSIIISISPLILAKITDLL
SGSLSNFSYEYLVLLACLYMFCVISNKASVFLFMILQSSLRINMQKKMSL
KYLRELYNENITNLSKNNAGYTTQSLNQASNDIYILVRNVSQNILSPVIQ
LISTIVVVLSTKDWFSAGVFFLYILVFVIFNTRLTGSLASLRKHSMDITL
NSYSLLSDTVDNMIAAKKNNALRLISERYEDALTQENNAQKKYWLLSSKV
LLLNSLLAVILFGSVFIYNILGVLNGVVSIGHFIMITSYIILLSTPVENI
GALLSEIRQSMSSLAGFIQRHAENKATSPSIPFLNMERKLNLSIRELSFS
YSDDKKILNSVSLDLFTGKMYSLTGPSGSGKSTLVKIISGYYKNYFGDIY
LNDISLRNISDEDLNDAIYYLTQDDYIFMDTLRFNLRLANYDASENEIFK
VLKLANLSVVNNEPVSLDTHLINRGNNYSGGQKQRISLARLFLRKPAIII
IDEATSALDYINESEILSSIRTHFPDALIINISHRINLLECSDCVYVLNE
GNIVASGHFRDLMVSNEYISGLASVT
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 chain5eg1 Chain B Residue 601 [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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PDB5eg1 Structural and Functional Basis for Lipid Synergy on the Activity of the Antibacterial Peptide ABC Transporter McjD.
Resolution3.42 Å
Binding residue
(original residue number in PDB)		Y354 S380 G381 S382 G383 K384 S385 T386 Q426
Binding residue
(residue number reindexed from 1)		Y351 S377 G378 S379 G380 K381 S382 T383 Q423
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0034040 ATPase-coupled lipid transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006869 lipid transport
GO:0015031 protein transport
GO:0030153 bacteriocin immunity
GO:0043213 bacteriocin transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5eg1, PDBe:5eg1, PDBj:5eg1
PDBsum5eg1
PubMed27555327
UniProtQ9X2W0|MCJD_ECOLX Microcin-J25 export ATP-binding/permease protein McjD (Gene Name=mcjD)

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