Structure of PDB 4ciu Chain A Binding Site BS01

Receptor Information
>4ciu Chain A (length=657) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALKKYTIDLTERAEQGKLDPVIGRDEEIRRTIQVLQRRTKNNPVLIGEP
GVGKTAIVEGLAQRIINGEVPEGLKGRRVLALDMGALVAGEFEERLKGVL
NDLAKQEGNVILFIDALHTMVGDAGNMLKPALARGELHCVGATTLDEYRQ
YIFQKVFVAEPSVEDTIAILRGLKERYELHHHVQITDPAIVAAATLSHRY
IADRQLPDKAIDLIDEAASSIRMQIDSKPEELDRLDRRIIQLKLEQQALM
LDMLNEELSDKERQYSELEEEWKAEKASLSGTQTIKAELEQAKIAIEQAR
RVGDLARMSELQYGKIPELEKQLEAATQLEGKTMRLLRNKVTDAEIAEVL
ARWTGIPVSRMMESEREKLLRMEQELHHRVIGQNEAVDAVSNAIRRSRAG
LADPNRPIGSFLFLGPTGVGKTELCKALANFMFDSDEAMVRIDMSEFMEK
HSVSRLVGAGGYLTEAVRRRPYSVILLDAVEKAHPDVFNILLQVLDDGRL
TDGQGRTVDFRNTVVIMTSNLGSDLIQERFLDYAHMKELVLGVVSHNFRP
EFINRIDEVVVFHPLGEQHIASIAQIQLKRLYKRLEERGYEIHISDEALK
LLSENGYDPVYGARPLKRAIQQQIENPLAQQILSGELVPGKVIRLEVNED
RIVAVQH
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 chain4ciu Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ciu Head-to-Tail Interactions of the Coiled-Coil Domains Regulate Clpb Cooperation with Hsp70 in Protein Disaggregation
Resolution3.5 Å
Binding residue
(original residue number in PDB)		V180 I181 P208 G209 G211 K212 T213 A214 I349 P387 I391
Binding residue
(residue number reindexed from 1)		V22 I23 P50 G51 G53 K54 T55 A56 I169 P207 I211
Annotation score5
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: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:4ciu, PDBe:4ciu, PDBj:4ciu
PDBsum4ciu
PubMed24843029
UniProtP63284|CLPB_ECOLI Chaperone protein ClpB (Gene Name=clpB)

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