Structure of PDB 4pl0 Chain A Binding Site BS01

Receptor Information
>4pl0 Chain A (length=571) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFNYIYSLMDVRGKFLFFSMLFITSLSSIIISISPLILAKITDLLSGSLS
NFSYEYLVLLACLYMFCVISNKASVFLFMILQSSLRINMQKKMSLKYLRE
LYNENITNLSKNNAGYTTQSLNQASNDIYILVRNVSQNILSPVIQLISTI
VVVLSTKDWFSAGVFFLYILVFVIFNTRLTGSLASLRKHSMDITLNSYSL
LSDTVDNMIAAKKNNALRLISERYEDALTQENNAQKKYWLLSSKVLLLNS
LLAVILFGSVFIYNILGVLNGVVSIGHFIMITSYIILLSTPVENIGALLS
EIRQSMSSLAGFIQRHAENKATSPSIPFLNMERKLNLSIRELSFSYSDDK
KILNSVSLDLFTGKMYSLTGPSGSGKSTLVKIISGYYKNYFGDIYLNDIS
LRNISDEDLNDAIYYLTQDDYIFMDTLRFNLRLANYDASENEIFKVLKLA
NLSVVNNEPVSLDTHLINRGNNYSGGQKQRISLARLFLRKPAIIIIDEAT
SALDYINESEILSSIRTHFPDALIINISHRINLLECSDCVYVLNEGNIVA
SGHFRDLMVSNEYISGLASVT
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 chain4pl0 Chain A 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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PDB4pl0 Structure of an antibacterial peptide ATP-binding cassette transporter in a novel outward occluded state.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y354 S380 G381 S382 G383 K384 S385 T386 Q426
Binding residue
(residue number reindexed from 1)		Y346 S372 G373 S374 G375 K376 S377 T378 Q418
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=4.40,IC50=39.5uM
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4pl0, PDBe:4pl0, PDBj:4pl0
PDBsum4pl0
PubMed24920594
UniProtQ9X2W0|MCJD_ECOLX Microcin-J25 export ATP-binding/permease protein McjD (Gene Name=mcjD)

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