Structure of PDB 4a6j Chain I Binding Site BS01

Receptor Information
>4a6j Chain I (length=320) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLVFIDDGSTNIKLQWQESDGTIKQHISPNSFKREWAVSFGDKKVFNYTL
NGEQYSFDPISPDAVVTTNIAWQYSDVNVVAVHHALLTSGLPVSEVDIVC
TLPLTEYYDRNNQPNTENIERKKANFRKKITLNGGDTFTIKDVKVMPESI
PAGYEVLQELDELDSLLIIDLGGTTLDISQVMGKLSGISKIYGDSSLGVS
LVTSAVKDALSLARTKGSSYLADDIIIHRKDNNYLKQRINDENKISIVTE
AMNEALRKLEQRVLNTLNEFSGYTHVMVIGGGAELICDAVKKHTQIRDER
FFKTNNSQYDLVNGMYLIGN
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 chain4a6j Chain I Residue 500 [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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PDB4a6j A Bipolar Spindle of Antiparallel Parm Filaments Drives Bacterial Plasmid Segregation.
Resolution7.2 Å
Binding residue
(original residue number in PDB)		G8 S9 T10 N11 K13 G172 G173 T174 V199 D223 I227 G281 E284 Q308
Binding residue
(residue number reindexed from 1)		G8 S9 T10 N11 K13 G172 G173 T174 V199 D223 I227 G281 E284 Q308
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042802 identical protein binding
Biological Process
GO:0030541 plasmid partitioning

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4a6j, PDBe:4a6j, PDBj:4a6j
PDBsum4a6j
PubMed23112295
UniProtP11904|PARM_ECOLX Plasmid segregation protein ParM (Gene Name=parM)

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