Structure of PDB 6qs8 Chain A Binding Site BS02

Receptor Information
>6qs8 Chain A (length=568) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALKKYTIDLTERAEQGKLDPVIGRDEEIRRTIQVLQRRTKNNPVLIGEP
GVGKTAIVEGLAQRIINGEVPEGLKGRRVLALDMGALVAGAKYRGEFEER
LKGVLNDLAKQEGNVILFIDALHTMVGAGMDAGNMLKPALARGELHCVGA
TTLDEYRQYIEKDAALERRFQKVFVAEPSVEDTIAILRGLKERYELHHHV
QITDPAIVAAATLSHRYIADRQLPDKAIDLIDEAASSIRMQIDSKLRNKV
TDAEIAEVLARWESEREKLLRMEQELHHRVIGQNEAVDAVSNAIRRSRAG
LADPNRPIGSFLFLGPTGVGKTELCKALANFMFDSDEAMVRIDMSEFMEK
HSVSRLVGAPPGYVGYEEGGYLTEAVRRRPYSVILLDAVEKAHPDVFNIL
LQVLDDGRLTDGQGRTVDFRNTVVIMTSNLGSDLIQERFGELDYAHMKEL
VLGVVSHNFRPEFINRIDEVVVFHPLGEQHIASIAQIQLKRLYKRLEERG
YEIHISDEALKLLSENGYDPVYGARPLKRAIQQQIENPLAQQILSGELVP
GKVIRLEVNEDRIVAVQH
Ligand information
Ligand IDAGS
InChIInChI=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
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(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 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(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 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain6qs8 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qs8 Two-Step Activation Mechanism of the ClpB Disaggregase for Sequential Substrate Threading by the Main ATPase Motor.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		V180 I181 G209 V210 G211 K212 T213 A214 I349 I391
Binding residue
(residue number reindexed from 1)		V22 I23 G51 V52 G53 K54 T55 A56 I186 I228
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
Biological Process
GO:0009408 response to heat
GO:0034605 cellular response to heat
GO:0042026 protein refolding
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
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:6qs8, PDBe:6qs8, PDBj:6qs8
PDBsum6qs8
PubMed31216466
UniProtP63284|CLPB_ECOLI Chaperone protein ClpB (Gene Name=clpB)

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