PDB-code
| Kinase structure | |
| Kinase: | ROS1 (ROS) |
| Family: | Sev |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1840 |
| PDB: | 7Z5X |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2022-08-17 |
| PubMed: | 35920716 |
| Chain: | A |
| Orthosteric ligand: | AWJ |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 64° (18.9Å) |
| G-rich loop rotation: | 74.6° |
| Quality Score: | 6.8 |
| Resolution: | 2.035 Å |
| Missing Residues: | 3 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-I | Cluster I2 I4 I5 | Ligand No No No | Protein Yes No Yes |
| Pocket alignment | |
| Uniprot sequence: | LLLGSGAFGEVYEVAVKTLEFLKEAHLMSKFNPNILKQLGVYIILELMEGGDLLTYLRKYLERMHFIHRDLAARNCLVIGDFGLA |
| Sequence structure: | LLLGSGAFGEVYEVAVKTLEFLKEAHLMSKFNPNILKQLGVYIILELMEGGDLLTYLRKYLERMHFIHRDLAARNCLVIGDF___ |
| Ligand affinity | |
| Ligand not found in ChEMBL. | |
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 L 1949 | 2 L 1950 | 3 L 1951 | 4 G 1952 | 5 S 1953 | 6 G 1954 | 7 A 1955 | 8 F 1956 | 9 G 1957 | 10 E 1958 | 11 V 1959 | 12 Y 1960 | 13 E 1961 | 14 V 1977 | 15 A 1978 | 16 V 1979 | 17 K 1980 | 18 T 1981 | 19 L 1982 | 20 E 1993 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 1994 | 22 L 1995 | 23 K 1996 | 24 E 1997 | 25 A 1998 | 26 H 1999 | 27 L 2000 | 28 M 2001 | 29 S 2002 | 30 K 2003 | 31 F 2004 | 32 N 2005 | 33 P 2007 | 34 N 2008 | 35 I 2009 | 36 L 2010 | 37 K 2011 | 38 Q 2012 | 39 L 2013 | 40 G 2014 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 2015 | 42 Y 2023 | 43 I 2024 | 44 I 2025 | 45 L 2026 | 46 E 2027 | 47 L 2028 | 48 M 2029 | 49 E 2030 | 50 G 2031 | 51 G 2032 | 52 D 2033 | 53 L 2034 | 54 L 2035 | 55 T 2036 | 56 Y 2037 | 57 L 2038 | 58 R 2039 | 59 K 2040 | 60 Y 2069 |
| • | • | • | •• | • | •• | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 2070 | 62 E 2071 | 63 R 2072 | 64 M 2073 | 65 H 2074 | 66 F 2075 | 67 I 2076 | 68 H 2077 | 69 R 2078 | 70 D 2079 | 71 L 2080 | 72 A 2081 | 73 A 2082 | 74 R 2083 | 75 N 2084 | 76 C 2085 | 77 L 2086 | 78 V 2087 | 79 I 2100 | 80 G 2101 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 2102 | 82 F 2103 | 83 _ _ | 84 _ _ | 85 _ _ | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
