PDB-code
| Kinase structure | |
| Kinase: | MAP3K9 (MLK1) |
| Family: | MLK |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2084 |
| PDB: | 3DTC |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2009-03-31 |
| PubMed: | 18714982 |
| Chain: | A |
| Orthosteric ligand: | VIN |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 50° (15.4Å) |
| G-rich loop rotation: | 35.6° |
| Quality Score: | 8 |
| Resolution: | 2.6 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I4 | Ligand No | Protein Yes | |
| Pocket alignment | |
| Uniprot sequence: | EIIGIGGFGKVYRVAVKAANVRQEAKLFAMLKPNIIALRGVCLVMEFARGGPLNRVLSGDEAIVPIIHRDLKSSNILIITDFGLA |
| Sequence structure: | EIIGIGGFGKVYRVAVKAANVRQEAKLFAMLKPNIIALRGVCLVMEFARGGPLNRVLSGDEAIVPIIHRDLKSSNILIITDFGLG |
| 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 E 148 | 2 I 149 | 3 I 150 | 4 G 151 | 5 I 152 | 6 G 153 | 7 G 154 | 8 F 155 | 9 G 156 | 10 K 157 | 11 V 158 | 12 Y 159 | 13 R 160 | 14 V 168 | 15 A 169 | 16 V 170 | 17 K 171 | 18 A 172 | 19 A 173 | 20 N 187 |
| • | • | •• | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 V 188 | 22 R 189 | 23 Q 190 | 24 E 191 | 25 A 192 | 26 K 193 | 27 L 194 | 28 F 195 | 29 A 196 | 30 M 197 | 31 L 198 | 32 K 199 | 33 P 201 | 34 N 202 | 35 I 203 | 36 I 204 | 37 A 205 | 38 L 206 | 39 R 207 | 40 G 208 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 209 | 42 C 217 | 43 L 218 | 44 V 219 | 45 M 220 | 46 E 221 | 47 F 222 | 48 A 223 | 49 R 224 | 50 G 225 | 51 G 226 | 52 P 227 | 53 L 228 | 54 N 229 | 55 R 230 | 56 V 231 | 57 L 232 | 58 S 233 | 59 G 234 | 60 D 258 |
| • | • | •• | • | • | • | • | • | ||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 E 259 | 62 A 260 | 63 I 261 | 64 V 262 | 65 P 263 | 66 I 264 | 67 I 265 | 68 H 266 | 69 R 267 | 70 D 268 | 71 L 269 | 72 K 270 | 73 S 271 | 74 S 272 | 75 N 273 | 76 I 274 | 77 L 275 | 78 I 276 | 79 I 292 | 80 T 293 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 294 | 82 F 295 | 83 G 296 | 84 L 297 | 85 G 311 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
