Structure of PDB 6oax Chain D Binding Site BS03

Receptor Information
>6oax Chain D (length=581) 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
HHVQITDPAIVAAATLSHRYIADRQLPDKAIDLIDEAASSIRMQIDSKRL
LRNKVTDAEIAEVLARWTGIPVSRMMESEREKLLRMEQELHHRVIGQNEA
VDAVSNAIRRSRAGLADPNRPIGSFLFLGPTGVGKTELCKALANFMFDSD
EAMVRIDMSEFMEKHSVSRLVGAPPGYVGYEEGGYLTEAVRRRPYSVILL
DEVEKAHPDVFNILLQVLDDGRLTDGQGRTVDFRNTVVIMTSNLGSDLIQ
ERFGELDYAHMKELVLGVVSHNFRPEFINRIDEVVVFHPLGEQHIASIAQ
IQLKRLYKRLEERGYEIHISDEALKLLSENGYDPVYGARPLKRAIQQQIE
NPLAQQILSGELVPGKVIRLEVNEDRIVAVQ
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 D Residue 901 [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)		V180 I181 G209 G211 K212 T213 A214 I349 I391
Binding residue
(residue number reindexed from 1)		V20 I21 G49 G51 K52 T53 A54 I189 I231
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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