Structure of PDB 6oax Chain E Binding Site BS03

Receptor Information
>6oax Chain E (length=579) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKKYTIDLTERAEQGKLDPVIGRDEEIRRTIQVLQRRTKNNPVLIGEPGV
GKTAIVEGLAQRIINGEVPEGLKGRRVLALDMGALVAGAKYRGEFEERLK
GVLNDLAKQEGNVILFIDELHTMVGAGKADGAMDAGNMLKPALARGELHC
VGATTLDEYRQYIEKDAALERRFQKVFVAEPSVEDTIAILRGLKERYELH
HHVQITDPAIVAAATLSHRYIADRQLPDKAIDLIDEAASSIRMQIDSKPE
NKVTDAEIAEVLARWTGIPVSRMMESEREKLLRMEQELHHRVIGQNEAVD
AVSNAIRRSRAGLADPNRPIGSFLFLGPTGVGKTELCKALANFMFDSDEA
MVRIDMSEFMEKHSVSRLVGAPPGYVGYEEGGYLTEAVRRRPYSVILLDE
VEKAHPDVFNILLQVLDDGRLTDGQGRTVDFRNTVVIMTSNLGSDLIQER
FGELDYAHMKELVLGVVSHNFRPEFINRIDEVVVFHPLGEQHIASIAQIQ
LKRLYKRLEERGYEIHISDEALKLLSENGYDPVYGARPLKRAIQQQIENP
LAQQILSGELVPGKVIRLEVNEDRIVAVQ
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 chain6oax Chain E Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6oax Structural basis for substrate gripping and translocation by the ClpB AAA+ disaggregase.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R569 I571 G608 V609 G610 K611 T612 E613 N719 I774 Q778 R815 K818
Binding residue
(residue number reindexed from 1)		R291 I293 G330 V331 G332 K333 T334 E335 N441 I496 Q500 R537 K540
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:6oax, PDBe:6oax, PDBj:6oax
PDBsum6oax
PubMed31160557
UniProtP63284|CLPB_ECOLI Chaperone protein ClpB (Gene Name=clpB)

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