Structure of PDB 6on2 Chain A Binding Site BS01

Receptor Information
>6on2 Chain A (length=523) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALKRKIEAAKMPKDAREKTEAELQKLKMMSPMSAEATVVRGYIDWMLQVP
WNSRSKVKKDLVKAQEVLDTDHYGLERVKDRILEYLAVQSRVSKIKGPIL
CLVGPPGVGKTSLGQSIAKATGRQYVRMALGGVRDEAEIRGHRRTYIGSM
PGKLIQKMAKVGVKNPLFLLDQIDKMASDMRGDPASALLEVLDPEQNVAF
NDHYLEVDYDLSDVMFVATSNSMNIPAPLLDRMEVIRLSGYTEDEKLNIA
KQHLLPKQFERNAIKKGELTIDDSAIMSIIRYYTREAGVRSLEREISKLC
RKAVKNLLMDKTVKHIEINGDNLKDFLGVQKVDYGRADTENRVGQVTGLA
WTEVGGDLLTIETACVPGKGKLTYTGSLGEVMQESIQAALTVVRARADKL
GINPDFYEKRDIHVHVPEGATPKDGPSAGIAMCTALVSCLTGNPVRADVA
MTGEITLRGLVLPIGGLKEKLLAAHRGGIKVVLIPDDNKRDLEEIPDNVI
ADLEIHPVKRIDDVLAIALEHPA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6on2 Chain A Residue 801 [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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PDB6on2 Structural basis for distinct operational modes and protease activation in AAA+ protease Lon.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		H324 Y325 P358 G359 V360 G361 K362 T363 S364 Y493 I501 H505 V541 R542
Binding residue
(residue number reindexed from 1)		H72 Y73 P106 G107 V108 G109 K110 T111 S112 Y241 I249 H253 V289 R290
Annotation score5
Enzymatic activity
Enzyme Commision number 3.4.21.53: endopeptidase La.
Gene Ontology
Molecular Function
GO:0004176 ATP-dependent peptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006508 proteolysis
GO:0030163 protein catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6on2, PDBe:6on2, PDBj:6on2
PDBsum6on2
PubMed32490208
UniProtA0A5P8YJ65

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