Structure of PDB 6qs4 Chain E Binding Site BS03

Receptor Information
>6qs4 Chain E (length=625) Species: 566546 (Escherichia coli W) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALKKYTIDLTERAEQGKLDPVIGRDEEIRRTIQVLQRRTKNNPVLIGEP
GVGKTAIVEGLAQRIINGEVPEGLKGRRVLALDMGALVAGAKYRGEFEER
LKGVLNDLAKQEGNVILFIDALHTMVGAGMDAGNMLKPALARGELHCVGA
TTLDEYRQYIEKDAALERRFQKVFVAEPSVEDTIAILRGLKERYELHHHV
QITDPAIVAAATLSHRYIADRQLPDKAIDLIDEAASSIRMQIDSKPEELD
RLDRRIIQLKLEQQALMLDMLNEELSDKERQYSELEEEWKAEKLRNKVTD
AEIAEVLARWTGIPVSRMMESEREKLLRMEQELHHRVIGQNEAVDAVSNA
IRRSRAGLADPNRPIGSFLFLGPTGVGKTELCKALANFMFDSDEAMVRID
MSEFMEKHSVSRLVGAPPGYVGYEEGGYLTEAVRRRPYSVILLDAVEKAH
PDVFNILLQVLDDGRLTDGQGRTVDFRNTVVIMTSNLGSDLIQERFGELD
YAHMKELVLGVVSHNFRPEFINRIDEVVVFHPLGEQHIASIAQIQLKRLY
KRLEERGYEIHISDEALKLLSENGYDPVYGARPLKRAIQQQIENPLAQQI
LSGELVPGKVIRLEVNEDRIVAVQH
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 chain6qs4 Chain D Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qs4 Two-Step Activation Mechanism of the ClpB Disaggregase for Sequential Substrate Threading by the Main ATPase Motor.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		R569 V570 I571 T607 G608 V609 G610 K611 T612 E613 I774 R815 K818
Binding residue
(residue number reindexed from 1)		R336 V337 I338 T374 G375 V376 G377 K378 T379 E380 I541 R582 K585
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0009408 response to heat
GO:0034605 cellular response to heat
GO:0042026 protein refolding
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qs4, PDBe:6qs4, PDBj:6qs4
PDBsum6qs4
PubMed31216466
UniProtE0J719

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