PPIRE10320

Target Protein Information
Protein_Name Tumor necrosis factor ligand superfamily member 11
Protein_Sequence MRRASRDYGKYLRSSEEMGSGPGVPHEGPLHPAPSAPAPAPPPAASRSMFLALLGLGLGQVVCSIALFLYFRAQMDPNRISEDSTHCFYRILRLHENADLQDSTLESEDTLPDSCRRMKQAFQGAVQKELQHIVGPQRFSGAPAMMEGSWLDVAQRGKPEAQPFAHLTINAASIPSGSHKVTLSSWYHDRGWAKISNMTLSNGKLRVNQDGFYYLYANICFRHHETSGSVPTDYLQLMVYVVKTSIKIPSSHNLMKGGSTKNWSGNSEFHFYSINVGGFFKLRAGEEISIQVSNPSLLDPDQDATYFGAFKVQDID
Organism_Source Mus musculus
Functional_Classification TNF family ligand
Cellular_Localization Extracellular
Gene_Names Tnfsf11
UniProt_ID O35235
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name OP3-4
Peptide_Sequence YCEIEFCYLIR
Peptide_Length 11
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Chemical_Modification None
Cyclization_Method Side chain-side chain cyclization; C2<->C7; disulfide bond
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1451.72
Aliphatic_Index 106.36364
Aromaticity 0.27273
Average_Rotatable_Bonds 4.09091
Charge_at_pH_7 -1.12412
Isoelectric_Point 4.25807
Number_of_Hydrogen_Bond_Acceptors 19
Number_of_Hydrogen_Bond_Donors 21
Topological_Polar_Surface_Area 531.28000
X_logP_energy -0.62363
Interaction Information
Affinity KD=284.4 uM
Affinity_Assay Isothermal titration calorimetry
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Structure-based development of a receptor activator of nuclear factor-kappaB ligand (RANKL)inhibitor peptide and molecular basis for osteopetrosis.
Release_Year 2010
PMID 21059944
DOI 10.1073/pnas.1011686107