PPIRE13066

Target Protein Information
Protein_Name Chaperone protein DnaK
Protein_Sequence MGKIIGIDLGTTNSCVAIMDGTTPRVLENAEGDRTTPSIIAYTQDGETLVGQPAKRQAVTNPQNTLFAIKRLIGRRFQDEEVQRDVSIMPFKIIAADNGDAWVEVKGQKMAPPQISAEVLKKMKKTAEDYLGEPVTEAVITVPAYFNDAQRQATKDAGRIAGLEVKRIINEPTAAALAYGLDKGTGNRTIAVYDLGGGTFDISIIEIDEVDGEKTFEVLATNGDTHLGGEDFDSRLINYLVEEFKKDQGIDLRNDPLAMQRLKEAAEKAKIELSSAQQTDVNLPYITADATGPKHMNIKVTRAKLESLVEDLVNRSIEPLKVALQDAGLSVSDIDDVILVGGQTRMPMVQKKVAEFFGKEPRKDVNPDEAVAIGAAVQGGVLTGDVKDVLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVEEAGDKLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKLMEIAQQQHAQQQTAGADASANNAKDDDVVDAEFEEVKDKK
Organism_Source Escherichia coli O157:H7
Functional_Classification molecular chaperones
Cellular_Localization Cytoplasm
Gene_Names dnaK
UniProt_ID P0A6Z0
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name O2
Peptide_Sequence VDKPPYLPRPRPPXRIYNX
Peptide_Length 19
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
Chemical_Modification X15=ornithine; X19=ornithine
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification 5(6)-Carboxyfluorescein
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2192.55
Aliphatic_Index 56.31579
Aromaticity 0.10526
Average_Rotatable_Bonds 3.15789
Charge_at_pH_7 2.99642
Isoelectric_Point 10.64474
Number_of_Hydrogen_Bond_Acceptors 28
Number_of_Hydrogen_Bond_Donors 28
Topological_Polar_Surface_Area 866.95000
X_logP_energy -6.66159
Interaction Information
Affinity KD=4 uM
Affinity_Assay Fluorescence Polarization
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Rational design of oncocin derivatives with superior protease stabilities and antibacterial activities based on the high-resolution structure of the oncocin-DnaK complex.
Release_Year 2011
PMID 21387510
DOI 10.1002/cbic.201000792