Structure of PDB 7krw Chain D Binding Site BS01

Receptor Information
>7krw Chain D (length=541) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKIIGIDLGTTNSCVAIMDGTTPRVLENAEGDRTTPSIIAYTQDGETLVG
QPAKRQAVTNPQNTLFAIKRLIGRRFQDEEVQRDVSIMPFKIIAADNGDA
WVEVKGQKMAPPQISAEVLKKMKKTAEDYLGEPVTEAVITVPAYFNDAQR
QATKDAGRIAGLEVKRIINEPTAAALAYGLDKGTGNRTIAVYDLGGGAFD
ISIIEIDEVDGEKTFEVLATNGDTHLGGEDFDSRLINYLVEEFKKDQGID
LRNDPLAMQRLKEAAEKAKIELSSAQQTDVNLPYITADATGPKHMNIKVT
RAKLESLVEDLVNRSIEPLKVALQDAGLSVSDIDDVILVGGQTRMPMVQK
KVAEFFGKEPRKDVNPDEAVAIGAAVQGGVLTGDVKDVLLLDVTPLSLGI
ETMGGVMTTLIAKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRAADN
KSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITI
KASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRRLLLTG
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 chain7krw Chain D Residue 701 [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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PDB7krw Conformational equilibria in allosteric control of Hsp70 chaperones.
Resolution7.7 Å
Binding residue
(original residue number in PDB)		G10 T12 N13 K70 G196 G197 I271 G342 Q343 R345 D368
Binding residue
(residue number reindexed from 1)		G9 T11 N12 K69 G195 G196 I270 G341 Q342 R344 D367
Annotation score5
Enzymatic activity
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
View graph for
Cellular Component
External links
PDB RCSB:7krw, PDBe:7krw, PDBj:7krw
PDBsum7krw
PubMed34453889
UniProtP0A6Y8|DNAK_ECOLI Chaperone protein DnaK (Gene Name=dnaK)

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