PDB-code
| Kinase structure | |
| Kinase: | LRRK2 |
| Family: | LRRK |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2059 |
| PDB: | 8TYQ |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2023-12-06 |
| PubMed: | 38039358 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | T3X |
 | |
| More entries for 8TYQ | |||||
| 8TYQ | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 119.1° (55.8Å) |
| G-rich loop rotation: | 109.8° |
| Quality Score: | 2.8 |
| Resolution: | 2.99 Å |
| Missing Residues: | 2 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front | BP-I-A | |||
| Pocket alignment | |
| Uniprot sequence: | ADHGDGSFGSVYRVAVKIFLLRQELVVLCHLHPSLISLLAAMLVMELASKGSLDRLLQQYLHSAMIIYRDLKPHNVLLIADYGIA |
| Sequence structure: | YSKGQFGTVSDHALSV_RRDVELLEKSDPIIRLYEMYLVLDFLKKWALYSFLVNLLHSLRILHRDLKPHNVLLAYSI_ |
| 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 Y 1419 | 2 S 1420 | 3 K 1421 | 4 G 1422 | 5 Q 1423 | 6 F 1424 | 7 G 1425 | 8 T 1436 | 9 V 1451 | 10 S 1452 | 11 D 1456 | 12 H 1457 | 13 A 1458 | 14 L 1486 | 15 S 1498 | 16 V 1533 | 17 _ _ | 18 R 1534 | 19 R 1535 | 20 D 1536 |
| αC | b.l | IV | |||||||||||||||||
| 21 V 1573 | 22 E 1628 | 23 L 1629 | 24 L 1630 | 25 E 1631 | 26 K 1632 | 27 S 1652 | 28 D 1653 | 29 P 1654 | 30 I 1655 | 31 I 1674 | 32 R 1675 | 33 L 1678 | 34 Y 1690 | 35 E 1691 | 36 M 1692 | 37 Y 1693 | 38 L 1694 | 39 V 1695 | 40 L 1696 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 D 1697 | 42 F 1739 | 43 L 1740 | 44 K 1754 | 45 K 1755 | 46 W 1756 | 47 A 1792 | 48 L 1808 | 49 Y 1809 | 50 S 1810 | 51 F 1811 | 52 L 1812 | 53 V 1813 | 54 N 1814 | 55 L 1815 | 56 L 1816 | 57 H 1840 | 58 S 1841 | 59 L 1842 | 60 R 1916 |
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 1917 | 62 L 1926 | 63 H 1931 | 64 R 1932 | 65 D 1973 | 66 L 1974 | 67 K 1976 | 68 P 1977 | 69 H 1993 | 70 N 1994 | 71 V 1995 | 72 L 1996 | 73 L 1997 | 74 A 1998 | 75 Y 1999 | 76 S 2000 | 77 I 2001 | 78 _ _ | 79 2002 | 80 2015 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 2016 | 82 2017 | 83 2018 | 84 2019 | 85 2020 | |||||||||||||||
| • | •• | • | |||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
