PPIRE05553

Target Protein Information
Protein_Name Collagenase 3
Protein_Sequence MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPTNLAGILKENAASSMTERLREMQSFFGLEVTGKLDDNTLDVMKKPRCGVPDVGEYNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPNPKHPKTPDKCDPSLSLDAITSLRGETMIFKDRFFWRLHPQQVDAELFLTKSFWPELPNRIDAAYEHPSHDLIFIFRGRKFWALNGYDILEGYPKKISELGLPKEVKKISAAVHFEDTGKTLLFSGNQVWRYDDTNHIMDKDYPRLIEEDFPGIGDKVDAVYEKNGYIYFFNGPIQFEYSIWSNRIVRVMPANSILWC
Organism_Source Homo sapiens
Functional_Classification metalloproteinases
Cellular_Localization Extracellular
Gene_Names MMP13
UniProt_ID P45452
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Peptide 1
Peptide_Sequence IMISF
Peptide_Length 5
Peptide_SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 609.78
Aliphatic_Index 156.00000
Aromaticity 0.20000
Average_Rotatable_Bonds 3.80000
Charge_at_pH_7 -0.00202
Isoelectric_Point 6.10000
Number_of_Hydrogen_Bond_Acceptors 8
Number_of_Hydrogen_Bond_Donors 7
Topological_Polar_Surface_Area 199.95000
X_logP_energy 0.41780
Interaction Information
Affinity IC50=52 uM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID 6HV2
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Drug Design Inspired by Nature: Crystallographic Detection of an Auto-Tailored Protease Inhibitor Template.
Release_Year 2018
PMID 30615822
DOI 10.1002/anie.201812348