PPIRE01838

Target Protein Information
Protein_Name Prothrombin
Protein_Sequence MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
Organism_Source Homo sapiens
Functional_Classification Enzyme
Cellular_Localization Extracellular
Gene_Names F2
UniProt_ID P00734
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Hirunorm?IV
Peptide_Sequence XRXTDaGXPESHXGGDYEEIPXXYXe
Peptide_Length 26
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
Chemical_Modification X1=cyclohexylglycine; X3=beta-(2-naphthyl)-alanine; a6=D-alanine; X8=beta-alanine; X13=alpha-amino-4-phenylbutyric acid; X22=alpha-aminoisobutyric acid; X23=alpha-aminoisobutyric acid; X25=beta-cyclohexylalanine; e26=D-glutamic acid
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2521.51
Aliphatic_Index 18.84615
Aromaticity 0.07692
Average_Rotatable_Bonds 3.03846
Charge_at_pH_7 -4.90482
Isoelectric_Point 3.84354
Number_of_Hydrogen_Bond_Acceptors 39
Number_of_Hydrogen_Bond_Donors 39
Topological_Polar_Surface_Area 1168.54000
X_logP_energy -17.18193
Interaction Information
Affinity Ki=0.09 nM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID 4THN
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title THE CRYSTAL STRUCTURE OF ALPHA-THROMBIN-HIRUNORM IV COMPLEX REVEALS A NOVEL SPECIFICITY SITE RECOGNITION MODE.
Release_Year 1999
PMID None
DOI 10.2210/pdb4thn/pdb