PPIRE12488

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 G533-C542 alanine peptide
Peptide_Sequence CQKRYRGAAITAAMIC
Peptide_Length 16
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)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(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)CC)[C@@H](C)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 1756.13
Aliphatic_Index 73.75000
Aromaticity 0.06250
Average_Rotatable_Bonds 3.62500
Charge_at_pH_7 2.87288
Isoelectric_Point 9.53993
Number_of_Hydrogen_Bond_Acceptors 26
Number_of_Hydrogen_Bond_Donors 29
Topological_Polar_Surface_Area 733.19000
X_logP_energy -7.66366
Interaction Information
Affinity Ki=317 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