Structure of PDB 4jn4 Chain B Binding Site BS01

Receptor Information
>4jn4 Chain B (length=600) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGKIIGIDLGTTNSCVAIMDGTTPRVLENAEGDRTTPSIIAYTQDGETLV
GQPAKRQAVTNPQNTLFAIKRLIGRRFQDEEVQRDVSIMPFKIIAADNGD
AWVEVKGQKMAPPQISAEVLKKMKKTAEDYLGEPVTEAVITVPAYFNDAQ
RQATKDAGRIAGLEVKRIINEPTAAALAYGLDKGTGNRTIAVYDLGGGAF
DISIIEIDEVDGEKTFEVLATNGDTHLGGEDFDSRLINYLVEEFKKDQGI
DLRNDPLAMQRLKEAAEKAKIELSSAQQTDVNLPYITADATGPKHMNIKV
TRAKLESLVEDLVNRSIEPLKVALQDAGLSVSDIDDVILVGGQTRMPMVQ
KKVAEFFGKEPRKDVNPDEAVAIGAAVQGGVLTGDVKDVLLLDVTPLSLG
IETMGGVMTTLIAKNTTIPTKHSQVFSMGGAVTIHVLQGERKRAADNKSL
GQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKAS
SGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVEEAG
DKLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKLMEIAQQ
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4jn4 Chain B Residue 1002 [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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PDB4jn4 Allosteric opening of the polypeptide-binding site when an Hsp70 binds ATP.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G10 T11 T12 N13 K70 G196 G197 G198 A199 E267 K270 I271 S274 G341 G342 Q343 R345
Binding residue
(residue number reindexed from 1)		G10 T11 T12 N13 K70 G196 G197 G198 A199 E267 K270 I271 S274 G341 G342 Q343 R345
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.86,Kd=1.38uM
Enzymatic activity
Catalytic site (original residue number in PDB) D8 K70 E171 D194
Catalytic site (residue number reindexed from 1) D8 K70 E171 D194
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0016887 ATP hydrolysis activity
GO:0016989 sigma factor antagonist activity
GO:0031072 heat shock protein binding
GO:0043531 ADP binding
GO:0044183 protein folding chaperone
GO:0051082 unfolded protein binding
GO:0051087 protein-folding chaperone binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006260 DNA replication
GO:0006457 protein folding
GO:0009408 response to heat
GO:0034620 cellular response to unfolded protein
GO:0042026 protein refolding
GO:0043335 protein unfolding
GO:0045892 negative regulation of DNA-templated transcription
GO:0051085 chaperone cofactor-dependent protein refolding
GO:0065003 protein-containing complex assembly
GO:1990169 stress response to copper ion
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016234 inclusion body
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jn4, PDBe:4jn4, PDBj:4jn4
PDBsum4jn4
PubMed23708608
UniProtP0A6Y8|DNAK_ECOLI Chaperone protein DnaK (Gene Name=dnaK)

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