PDB-code
| Kinase structure | |
| Kinase: | LRRK2 |
| Family: | LRRK |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2059 |
| PDB: | 8TZE |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2023-12-06 |
| PubMed: | 38039358 |
| Chain: | A |
| Orthosteric ligand: | T3X |
 | |
| Structural information | |
| DFG conformation: | na |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 57° (17.1Å) |
| G-rich loop rotation: | 3.4° |
| Quality Score: | 4.4 |
| Resolution: | 2.9 Å |
| Missing Residues: | 7 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate back | BP-I-A BP-I-B BP-II-in BP-II-out | |||
| Pocket alignment | |
| Uniprot sequence: | ADHGDGSFGSVYRVAVKIFLLRQELVVLCHLHPSLISLLAAMLVMELASKGSLDRLLQQYLHSAMIIYRDLKPHNVLLIADYGIA |
| Sequence structure: | FLLGDGSFGSVYRVAVKIFLLRQELVVLCHLHPSLISLLAAMLVMELASKGSLDRLLQQYLHSAMIIYRDLKPHNVLL_______ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL2316582 |
| Bioaffinities: | 17 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Tyrosine-protein kinase ABL | 9.5 | 9.2 | 9.8 | pIC50 | 8 |
| Homo sapiens | Tyrosine-protein kinase ABL | 9.5 | 8.5 | 9.7 | pKd | 9 |
Kinase-ligand interaction pattern
• Hydrophobic • Aromatic face-to-face • Aromatic face-to-edge • H-bond donor • H-bond acceptor • Ionic positive • Ionic negative
| I | g.l | II | III | αC | |||||||||||||||
| 1 F 1883 | 2 L 1884 | 3 L 1885 | 4 G 1886 | 5 D 1887 | 6 G 1888 | 7 S 1889 | 8 F 1890 | 9 G 1891 | 10 S 1892 | 11 V 1893 | 12 Y 1894 | 13 R 1895 | 14 V 1903 | 15 A 1904 | 16 V 1905 | 17 K 1906 | 18 I 1907 | 19 F 1908 | 20 L 1916 |
| • | •• | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 1917 | 22 R 1918 | 23 Q 1919 | 24 E 1920 | 25 L 1921 | 26 V 1922 | 27 V 1923 | 28 L 1924 | 29 C 1925 | 30 H 1926 | 31 L 1927 | 32 H 1928 | 33 P 1930 | 34 S 1931 | 35 L 1932 | 36 I 1933 | 37 S 1934 | 38 L 1935 | 39 L 1936 | 40 A 1937 |
| •• | • | • | • | • | • | ||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 1938 | 42 M 1944 | 43 L 1945 | 44 V 1946 | 45 M 1947 | 46 E 1948 | 47 L 1949 | 48 A 1950 | 49 S 1951 | 50 K 1952 | 51 G 1953 | 52 S 1954 | 53 L 1955 | 54 D 1956 | 55 R 1957 | 56 L 1958 | 57 L 1959 | 58 Q 1960 | 59 Q 1961 | 60 Y 1984 |
| • | • | • | ••• | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 1985 | 62 H 1986 | 63 S 1987 | 64 A 1988 | 65 M 1989 | 66 I 1990 | 67 I 1991 | 68 Y 1992 | 69 R 1993 | 70 D 1994 | 71 L 1995 | 72 K 1996 | 73 P 1997 | 74 H 1998 | 75 N 1999 | 76 V 2000 | 77 L 2001 | 78 L 2002 | 79 _ _ | 80 _ _ |
| • | • | • | • | • | • | ||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 _ _ | 82 _ _ | 83 _ _ | 84 _ _ | 85 _ _ | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
