PDB-code
| Kinase structure | |
| Kinase: | ALK |
| Family: | ALK |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1839 |
| PDB: | 4CLI |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2014-05-28 |
| PubMed: | 24819116 |
| Chain: | A |
| Orthosteric ligand: | 5P8 |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 61.2° (18.8Å) |
| G-rich loop rotation: | 46.5° |
| Quality Score: | 8 |
| Resolution: | 2.05 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-I | Cluster I1 I4 I5 | Ligand Yes No No | Protein Yes Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | RGLGHGAFGEVYEVAVKTLDFLMEALIISKFNQNIVRCIGVFILLELMAGGDLKSFLREYLEENHFIHRDIAARNCLLIGDFGMA |
| Sequence structure: | RGLGHGAFGEVYEVAVKTLDFLMEALIISKFNQNIVRCIGVFILLELMAGGDLKSFLREYLEENHFIHRDIAARNCLLIGDFGMA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3286830 |
| Bioaffinities: | 26 records for 12 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | ALK tyrosine kinase receptor | 8.1 | 7.1 | 9.7 | pIC50 | 9 |
| Homo sapiens | ALK tyrosine kinase receptor | 9.2 | 8.1 | 9.2 | pKi | 4 |
| Homo sapiens | Focal adhesion kinase 1 | 7.8 | 7.8 | 7.8 | pIC50 | 1 |
| Homo sapiens | Leukocyte tyrosine kinase receptor | 8.6 | 8.6 | 8.6 | pIC50 | 1 |
| Homo sapiens | Nerve growth factor receptor Trk-A | 7.6 | 7.6 | 7.6 | pIC50 | 1 |
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 7.6 | 7.6 | 7.6 | pKi | 2 |
| Homo sapiens | NT-3 growth factor receptor | 7.3 | 7.3 | 7.3 | pIC50 | 1 |
| Homo sapiens | Protein tyrosine kinase 2 beta | 7.9 | 7.9 | 7.9 | pIC50 | 1 |
| Homo sapiens | Proto-oncogene tyrosine-protein kinase ROS | 7.9 | 7.9 | 10 | pKi | 2 |
| Homo sapiens | Tyrosine kinase non-receptor protein 2 | 7.8 | 7.8 | 7.8 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase FER | 8.5 | 8.5 | 8.5 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase FES | 8.2 | 8.2 | 8.2 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase FRK | 7.3 | 7.3 | 7.3 | pIC50 | 1 |
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 R 1120 | 2 G 1121 | 3 L 1122 | 4 G 1123 | 5 H 1124 | 6 G 1125 | 7 A 1126 | 8 F 1127 | 9 G 1128 | 10 E 1129 | 11 V 1130 | 12 Y 1131 | 13 E 1132 | 14 V 1147 | 15 A 1148 | 16 V 1149 | 17 K 1150 | 18 T 1151 | 19 L 1152 | 20 D 1163 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 1164 | 22 L 1165 | 23 M 1166 | 24 E 1167 | 25 A 1168 | 26 L 1169 | 27 I 1170 | 28 I 1171 | 29 S 1172 | 30 K 1173 | 31 F 1174 | 32 N 1175 | 33 Q 1177 | 34 N 1178 | 35 I 1179 | 36 V 1180 | 37 R 1181 | 38 C 1182 | 39 I 1183 | 40 G 1184 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 1185 | 42 F 1193 | 43 I 1194 | 44 L 1195 | 45 L 1196 | 46 E 1197 | 47 L 1198 | 48 M 1199 | 49 A 1200 | 50 G 1201 | 51 G 1202 | 52 D 1203 | 53 L 1204 | 54 K 1205 | 55 S 1206 | 56 F 1207 | 57 L 1208 | 58 R 1209 | 59 E 1210 | 60 Y 1239 |
| • | • | • | •• | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 1240 | 62 E 1241 | 63 E 1242 | 64 N 1243 | 65 H 1244 | 66 F 1245 | 67 I 1246 | 68 H 1247 | 69 R 1248 | 70 D 1249 | 71 I 1250 | 72 A 1251 | 73 A 1252 | 74 R 1253 | 75 N 1254 | 76 C 1255 | 77 L 1256 | 78 L 1257 | 79 I 1268 | 80 G 1269 |
| • | • | • | • | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 1270 | 82 F 1271 | 83 G 1272 | 84 M 1273 | 85 A 1274 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
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