Structure of PDB 6qs8 Chain F Binding Site BS01

Receptor Information
>6qs8 Chain F (length=573) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALKKYTIDLTERAEQGKLDPVIGRDEEIRRTIQVLQRRTKNNPVLIGEP
GVGKTAIVEGLAQRIINGEVPEGLKGRRVLALDMGALVAGAKYRGEFEER
LKGVLNDLAKQEGNVILFIDALHTMVGAGKADGAMDAGNMLKPALARGEL
HCVGATTLDEYRQYIEKDAALERRFQKVFVAEPSVEDTIAILRGLKERYE
LHHHVQITDPAIVAAATLSHRYIADRQLPDKAIDLIDEAASSIRMQIDSK
LRNKVTDAEIAEVLARWESEREKLLRMEQELHHRVIGQNEAVDAVSNAIR
RSRAGLADPNRPIGSFLFLGPTGVGKTELCKALANFMFDSDEAMVRIDMS
EFMEKHSVSRLVGAPPGYVGYEEGGYLTEAVRRRPYSVILLDAVEKAHPD
VFNILLQVLDDGRLTDGQGRTVDFRNTVVIMTSNLGSDLIQERFGELDYA
HMKELVLGVVSHNFRPEFINRIDEVVVFHPLGEQHIASIAQIQLKRLYKR
LEERGYEIHISDEALKLLSENGYDPVYGARPLKRAIQQQIENPLAQQILS
GELVPGKVIRLEVNEDRIVAVQH
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6qs8 Chain F 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)		P179 V180 P208 G209 V210 G211 K212 T213 A214 I349 L353 P387
Binding residue
(residue number reindexed from 1)		P21 V22 P50 G51 V52 G53 K54 T55 A56 I191 L195 P229
Annotation score5
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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