5U9D
Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library
Functional Information from GO Data
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 20 |
| Details | binding site for residue 83P A 701 |
| Chain | Residue |
| A | LEU408 |
| A | LYS430 |
| A | MET431 |
| A | ILE472 |
| A | GLU475 |
| A | MET477 |
| A | LEU528 |
| A | ASP539 |
| A | HOH899 |
| A | HOH908 |
| A | HOH958 |
| A | GLY409 |
| A | HOH1033 |
| A | THR410 |
| A | GLY411 |
| A | GLN412 |
| A | PHE413 |
| A | GLY414 |
| A | VAL416 |
| A | ALA428 |
| site_id | AC2 |
| Number of Residues | 10 |
| Details | binding site for residue EDO A 702 |
| Chain | Residue |
| A | LYS400 |
| A | TYR571 |
| A | LYS573 |
| A | ARG618 |
| A | HIS620 |
| A | LEU621 |
| A | ALA622 |
| A | SER623 |
| A | HOH803 |
| A | HOH876 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | binding site for residue EDO A 703 |
| Chain | Residue |
| A | TYR598 |
| A | GLU599 |
| A | ARG600 |
| A | HOH830 |
| A | HOH859 |
| A | HOH870 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | binding site for residue EDO A 704 |
| Chain | Residue |
| A | PHE404 |
| A | GLU407 |
| A | LYS417 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | binding site for residue PEG A 705 |
| Chain | Residue |
| A | TRP421 |
| A | TYR461 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | binding site for residue PEG A 706 |
| Chain | Residue |
| A | LYS420 |
| A | GLN424 |
| A | TYR425 |
| A | ASP426 |
| A | HOH894 |
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 | 253 |
| 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 | 7 |
| Details | Motif: {"description":"CAV1-binding"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 1 |
| 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 | 9 |
| Details | Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 3 |
| 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 | 1 |
| 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 | 1 |
| 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 | 1 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI9 |
| Number of Residues | 1 |
| Details | Modified residue: {"description":"Phosphotyrosine","evidences":[{"source":"PubMed","id":"15375214","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI10 |
| Number of Residues | 1 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"15375214","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI11 |
| Number of Residues | 1 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"19369195","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
