Job Results:
Ligand
Structure
Job ID
2f26746d3788b5c615eb3e0507a308ea
Job name
NA
Time
2025-01-23 16:35:41
| Rank | Target | PDB ID |
AirScore
|
Detail
|
|---|---|---|---|---|
| 141 | Proteinase-activated receptor 1 | 3VW7 | 7.45 | |
Target general information Gen name F2R Organism Homo sapiens (Human) Uniprot ID TTD ID NA Synonyms TR;PAR1;CF2R Protein family G-protein coupled receptor 1 family Biochemical class Signaling protein / antagonist Function G-protein alpha-subunit binding.G-protein beta-subunit binding.G-protein coupled receptor activity.Receptor binding.Thrombin-activated receptor activity. Related diseases 3-ketothiolase deficiency (3KTD) [MIM:203750]: An autosomal recessive inborn error of isoleucine catabolism characterized by intermittent ketoacidotic attacks associated with unconsciousness. Some patients die during an attack or are mentally retarded. Urinary excretion of 2-methyl-3-hydroxybutyric acid, 2-methylacetoacetic acid, triglylglycine, butanone is increased. It seems likely that the severity of this disease correlates better with the environmental or acquired factors than with the ACAT1 genotype. {ECO:0000269|PubMed:1346617, ECO:0000269|PubMed:1715688, ECO:0000269|PubMed:7728148, ECO:0000269|PubMed:9744475}. The disease is caused by variants affecting the gene represented in this entry. Drugs (DrugBank ID) DB05361; DB00086; DB11300; DB09030 Interacts with Q03135; Q9UNN8 EC number NA Uniprot keywords 3D-structure; Blood coagulation; Cell membrane; Disulfide bond; G-protein coupled receptor; Glycoprotein; Hemostasis; Membrane; Phosphoprotein; Proteomics identification; Receptor; Reference proteome; Signal; Transducer; Transmembrane; Transmembrane helix Protein physicochemical properties Chain ID A Molecular weight (Da) 31193.7 Length 282 Aromaticity 0.16 Instability index 36.7 Isoelectric point 8.2 Charge (pH=7) 2.98 2D Binding mode Binding energy (Kcal/mol) -10.16  Molscript Map  Pymol Map  Ligplot Map 3D Binding mode Sequence DASGYLTSSWLTLFVPSVYTGVFVVSLPLNIMAIVVFILKMKVKKPAVVYMLHLATADVLFVSVLPFKISYYFSGSDWQFGSELCRFVTAAFYCNMYASILLMTVISIDRFLAVVYPMRTLGRASFTCLAIWALAIAGVVPLLLKEQTIQVPGLGITTCHDVLSETLLEGYYAYYFSAFSAVFFFVPLIISTVCYVSIIRCLSSSAANRSKKSRALFLSAAVFCIFIICFGPTNVLLIAHYSFLSHTSTTEAAYFAYLLCVCVSSISCCIDPLIYYYASSEC Hydrogen bonds contact Hydrophobic contact | ||||
| 142 | Toxoplasma Calcium-dependent protein kinase 1 (Tg CDPK1) | 6BFA | 7.45 | |
Target general information Gen name Tg CDPK1 Organism Toxoplasma gondii (strain ATCC 50861 / VEG) Uniprot ID TTD ID Synonyms CAM kinase, CDPK family TgCDPK1 Protein family Protein kinase superfamily, Ser/Thr protein kinase family, CDPK subfamily Biochemical class NA Function Provides the mechanistic link between calcium signalling and motility, differentiation and invasion. Required for the microneme secretion at the apical complex and parasite proliferation. Related diseases Factor XI deficiency (FA11D) [MIM:612416]: A hemorrhagic disease characterized by reduced levels and activity of factor XI resulting in moderate bleeding symptoms, usually occurring after trauma or surgery. Patients usually do not present spontaneous bleeding but women can present with menorrhagia. Hemorrhages are usually moderate. {ECO:0000269|PubMed:10027710, ECO:0000269|PubMed:10606881, ECO:0000269|PubMed:11895778, ECO:0000269|PubMed:15026311, ECO:0000269|PubMed:15180874, ECO:0000269|PubMed:1547342, ECO:0000269|PubMed:15953011, ECO:0000269|PubMed:16607084, ECO:0000269|PubMed:18005151, ECO:0000269|PubMed:21457405, ECO:0000269|PubMed:21668437, ECO:0000269|PubMed:21999818, ECO:0000269|PubMed:22016685, ECO:0000269|PubMed:22159456, ECO:0000269|PubMed:22322133, ECO:0000269|PubMed:25158988, ECO:0000269|PubMed:2813350, ECO:0000269|PubMed:7669672, ECO:0000269|PubMed:7888672, ECO:0000269|PubMed:9401068, ECO:0000269|PubMed:9787168}. The disease is caused by variants affecting the gene represented in this entry. Drugs (DrugBank ID) NA Interacts with NA EC number NA Uniprot keywords 3D-structure; ATP-binding; Calcium; Kinase; Metal-binding; Nucleotide-binding; Serine/threonine-protein kinase; Transferase Protein physicochemical properties Chain ID A Molecular weight (Da) 53029.9 Length 464 Aromaticity 0.09 Instability index 29.74 Isoelectric point 5.61 Charge (pH=7) -8.87 2D Binding mode Binding energy (Kcal/mol) -10.17  Molscript Map  Pymol Map  Ligplot Map 3D Binding mode Sequence TAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN Hydrogen bonds contact Hydrophobic contact | ||||