PPIRE12490

Target Protein Information
Protein_Name Coagulation factor XI
Protein_Sequence MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFTFTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDMKGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITKLDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFTFFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTDFLGEELDIVAAKSHEACQKLCTNAVRCQFFTYTPAQASCNEGKGKCYLKLSSNGSPTKILHGRGGISGYTLRLCKMDNECTTKIKPRIVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
Organism_Source Homo sapiens
Functional_Classification serine proteases
Cellular_Localization Extracellular
Gene_Names F11
UniProt_ID P03951
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name FXIa loop native peptide
Peptide_Sequence CQKRYRGHKITHKMIC
Peptide_Length 16
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)O
Chemical_Modification None
Cyclization_Method Side chain-side chain cyclization; C1<->C16; disulfide bond
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2002.45
Aliphatic_Index 48.75000
Aromaticity 0.06250
Average_Rotatable_Bonds 4.37500
Charge_at_pH_7 5.05411
Isoelectric_Point 10.63698
Number_of_Hydrogen_Bond_Acceptors 30
Number_of_Hydrogen_Bond_Donors 33
Topological_Polar_Surface_Area 842.59000
X_logP_energy -7.55366
Interaction Information
Affinity Ki=241 nM
Affinity_Assay radioligand competition binding assay
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Localization of a heparin binding site in the catalytic domain of factor XIa.
Release_Year 2001
PMID 11412111
DOI 10.1021/bi0027433