Structure of PDB 8px9 Chain A Binding Site BS03

Receptor Information
>8px9 Chain A (length=557) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFNYIYSLMDVRGKFLFFSMLFITSLSSIIISISPLILAKITDLLSGSL
SNFSYEYLVLLACLYMFCVISNKASVFLFMILQSSLRINMQKKMSLKYLR
ELYNENITNLSKNNAGYTTQSLNQASNDIYILVRNVSQNILSPVIQLIST
IVVVLSTKDWFSAGVFFLYILVFVIFNTRLTGSLASLRKHSMDITLNSYS
LLSDTVDNMIAAKKNNALRLISERYEDALTQENNAQKKYWLLSSKVLLLN
SLLAVILFGSVFIYNILGVLNGVVSIGHFIMITSYIILLSTPVENIGALL
SEIRQSMSSLAGFIQRHAKLNLSIRELSFSYSDDKKILNSVSLDLFTGKM
YSLTGPSGSGKSTLVKIISGYYKNYFGDIYLNDISLRNISDEDLNDAIYY
LTQDDYIFMDTLRFNLRLANYDASENEIFKVLKLANLSVVNNEPVSLDTH
LINRGNNYSGGQKQRISLARLFLRKPAIIIIDEATSALDYINESEILSSI
RTHFPDALIINISHRINLLECSDCVYVLNEGNIVASGHFRDLMVSNEYIS
GLASVTE
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 chain8px9 Chain B Residue 600 [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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PDB8px9 Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N464 N480 S482 G484 Q485
Binding residue
(residue number reindexed from 1)		N441 N457 S459 G461 Q462
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
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Biological Process
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Cellular Component
External links
PDB RCSB:8px9, PDBe:8px9, PDBj:8px9
PDBsum8px9
PubMed37828292
UniProtQ9X2W0|MCJD_ECOLX Microcin-J25 export ATP-binding/permease protein McjD (Gene Name=mcjD)

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