Structure of PDB 6pp6 Chain B Binding Site BS01
Receptor Information
>6pp6 Chain B (length=346) Species:
562
(Escherichia coli) [
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ALPTPHEIRNHLDDYVIGQEQAKKVLAVAVYNHYKRLRNGDTSNGVELGK
SNILLIGPTGSGKTLLAETLARLLDVPFTMADATTLTEAGYVGEDVENII
QKLLQKSDYDVQKAQRGIVYIDQIDKISRKSDNPSITRDVSGEGVQQALL
KLIEGTVAAVPPQGQQEFLQVDTSKILFICGGAFAGLDKVISHRVETGSG
IGFGATVKAKSDKASEGELLAQVEPEDLIKFGLIPEFIGRLPVVATLNEL
SEEALIQILKEPKNALTKQYQALFNLEGVDLEFRDEALDAIAKKAMARKT
GARGLRSIVEAALLDTMYDLPSMEDVEKVVIDESVIDGQSEPLLIY
Ligand information
Ligand ID
AGS
InChI
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKey
NLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
Formula
C10 H16 N5 O12 P3 S
Name
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBL
CHEMBL131890
DrugBank
DB02930
ZINC
ZINC000008295128
PDB chain
6pp6 Chain B Residue 600 [
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Receptor-Ligand Complex Structure
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PDB
6pp6
Structures of the ATP-fueled ClpXP proteolytic machine bound to protein substrate.
Resolution
4.28 Å
Binding residue
(original residue number in PDB)
I79 G122 S123 G124 K125 T126 L127 I325 A369 R370
Binding residue
(residue number reindexed from 1)
I17 G60 S61 G62 K63 T64 L65 I258 A302 R303
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0005524
ATP binding
GO:0016887
ATP hydrolysis activity
GO:0051082
unfolded protein binding
GO:0140662
ATP-dependent protein folding chaperone
Biological Process
GO:0006457
protein folding
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:6pp6
,
PDBe:6pp6
,
PDBj:6pp6
PDBsum
6pp6
PubMed
32108573
UniProt
P0A6H1
|CLPX_ECOLI ATP-dependent Clp protease ATP-binding subunit ClpX (Gene Name=clpX)
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