5J87
Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a Highly Selective Irreversible BTK Kinase Inhibitor
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004672 | molecular_function | protein kinase activity |
| A | 0004713 | molecular_function | protein tyrosine kinase activity |
| A | 0005524 | molecular_function | ATP binding |
| A | 0006468 | biological_process | protein phosphorylation |
| B | 0004672 | molecular_function | protein kinase activity |
| B | 0004713 | molecular_function | protein tyrosine kinase activity |
| B | 0005524 | molecular_function | ATP binding |
| B | 0006468 | biological_process | protein phosphorylation |
| C | 0004672 | molecular_function | protein kinase activity |
| C | 0004713 | molecular_function | protein tyrosine kinase activity |
| C | 0005524 | molecular_function | ATP binding |
| C | 0006468 | biological_process | protein phosphorylation |
| D | 0004672 | molecular_function | protein kinase activity |
| D | 0004713 | molecular_function | protein tyrosine kinase activity |
| D | 0005524 | molecular_function | ATP binding |
| D | 0006468 | biological_process | protein phosphorylation |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 17 |
| Details | binding site for residue N42 A 701 |
| Chain | Residue |
| A | LEU408 |
| A | ALA478 |
| A | GLY480 |
| A | CYS481 |
| A | ASN526 |
| A | LEU528 |
| A | ASP539 |
| A | HOH828 |
| A | HOH890 |
| A | PHE413 |
| A | VAL416 |
| A | ALA428 |
| A | LYS430 |
| A | THR474 |
| A | GLU475 |
| A | TYR476 |
| A | MET477 |
| site_id | AC2 |
| Number of Residues | 24 |
| Details | binding site for Di-peptide N42 B 701 and CYS B 481 |
| Chain | Residue |
| B | LEU408 |
| B | GLY411 |
| B | VAL416 |
| B | ALA428 |
| B | LYS430 |
| B | THR474 |
| B | GLU475 |
| B | TYR476 |
| B | MET477 |
| B | ALA478 |
| B | ASN479 |
| B | GLY480 |
| B | LEU482 |
| B | LEU483 |
| B | ASN484 |
| B | TYR485 |
| B | ASN526 |
| B | LEU528 |
| B | ASP539 |
| B | TYR551 |
| B | HOH819 |
| B | HOH855 |
| B | HOH910 |
| B | HOH926 |
| site_id | AC3 |
| Number of Residues | 22 |
| Details | binding site for Di-peptide N42 C 701 and CYS C 481 |
| Chain | Residue |
| C | LEU408 |
| C | GLY411 |
| C | VAL416 |
| C | ALA428 |
| C | LYS430 |
| C | THR474 |
| C | GLU475 |
| C | TYR476 |
| C | MET477 |
| C | ASN479 |
| C | GLY480 |
| C | LEU482 |
| C | LEU483 |
| C | ASN484 |
| C | TYR485 |
| C | ASN526 |
| C | LEU528 |
| C | ASP539 |
| C | HOH803 |
| C | HOH807 |
| C | HOH821 |
| C | HOH827 |
| site_id | AC4 |
| Number of Residues | 27 |
| Details | binding site for Di-peptide N42 D 701 and CYS D 481 |
| Chain | Residue |
| D | LEU408 |
| D | THR410 |
| D | GLN412 |
| D | VAL416 |
| D | ALA428 |
| D | LYS430 |
| D | THR474 |
| D | GLU475 |
| D | TYR476 |
| D | MET477 |
| D | ALA478 |
| D | GLY480 |
| D | LEU482 |
| D | LEU483 |
| D | ASN484 |
| D | TYR485 |
| D | ASP521 |
| D | ASN526 |
| D | LEU528 |
| D | ASP539 |
| D | LEU542 |
| D | HOH815 |
| D | HOH854 |
| D | HOH882 |
| D | HOH884 |
| D | HOH902 |
| D | HOH933 |
Functional Information from PROSITE/UniProt
| site_id | PS00107 |
| Number of Residues | 23 |
| Details | PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. LGTGQFGVVKyGkwrgqyd...........VAIK |
| Chain | Residue | Details |
| A | LEU408-LYS430 |
| site_id | PS00109 |
| Number of Residues | 13 |
| Details | PROTEIN_KINASE_TYR Tyrosine protein kinases specific active-site signature. FLHrDLAARNCLV |
| Chain | Residue | Details |
| A | PHE517-VAL529 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 1012 |
| Details | Domain: {"description":"Protein kinase","evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 28 |
| Details | Motif: {"description":"CAV1-binding"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"},{"source":"PROSITE-ProRule","id":"PRU10028","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 36 |
| Details | Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 12 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"20052711","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3K54","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3OCT","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"21280133","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3PIY","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI7 |
| Number of Residues | 4 |
| Details | Modified residue: {"description":"Phosphotyrosine; by LYN and SYK","evidences":[{"source":"PubMed","id":"8630736","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9012831","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI8 |
| Number of Residues | 4 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI9 |
| Number of Residues | 4 |
| Details | Modified residue: {"description":"Phosphotyrosine","evidences":[{"source":"PubMed","id":"15375214","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI10 |
| Number of Residues | 4 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"15375214","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
