Structure of PDB 6oax Chain F Binding Site BS01

Receptor Information
>6oax Chain F (length=571) 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
GVLNDLAKQEGNVILFIDELHTMDAGNMLKPALARGELHCVGATTLDEYR
QYIEKDAALERRFQKVFVAEPSVEDTIAILRGLKERYELHHHVQITDPAI
VAAATLSHRYIADRQLPDKAIDLIDEAASSIRMQIDSKRLLRNKVTDAEI
AEVLARWTGIPVSRMMESEREKLLRMEQELHHRVIGQNEAVDAVSNAIRR
SRAGLADPNRPIGSFLFLGPTGVGKTELCKALANFMFDSDEAMVRIDMSE
FMEKHSVSRLVGAPPGYVGYEEGGYLTEAVRRRPYSVILLDEVEKAHPDV
FNILLQVLDDGRLTDGQGRTVDFRNTVVIMTSNLGSDLIQERFGELDYAH
MKELVLGVVSHNFRPEFINRIDEVVVFHPLGEQHIASIAQIQLKRLYKRL
EERGYEIHISDEALKLLSENGYDPVYGARPLKRAIQQQIENPLAQQILSG
ELVPGKVIRLEVNEDRIVAVQ
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 chain6oax Chain F 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)		D178 V180 I181 P208 G209
Binding residue
(residue number reindexed from 1)		D18 V20 I21 P48 G49
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:6oax, PDBe:6oax, PDBj:6oax
PDBsum6oax
PubMed31160557
UniProtP63284|CLPB_ECOLI Chaperone protein ClpB (Gene Name=clpB)

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