PDB-code
| Kinase structure | |
| Kinase: | MAP3K21 (MLK4) |
| Family: | MLK |
| Group: | TKL |
| Species: | HUMAN |
| PDB: | 4UYA |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2015-09-30 |
| PubMed: | 26637668 |
| Chain: | A |
| Orthosteric ligand: | AGS |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | - |
| G-rich loop rotation: | - |
| Quality Score: | 5.2 |
| Resolution: | 2.8 Å |
| Missing Residues: | 7 |
| Missing Atoms: | 52 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I5 I7 | Ligand No No | Protein No Yes | |
| Pocket alignment | |
| Uniprot sequence: | ELIGAGGFGQVYRVAVKAASVRREARLFAMLRPNIIELRGVCLVLEFARGGALNRALAAEEAFVPILHRDLKSSNILLITDFGLA |
| Sequence structure: | ELIGAG___QVYRVAVK__SVRREARLFAMLRPNIIELRGVCLVLEFARGGALNRALA_EEAFVPILHRDLKSSNILLITDFG_A |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL131890 |
| Bioaffinities: | No (p)Ki/(p)IC50/(p)EC50 values for kinases found (confidence ≥ 8). |
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 128 | 2 L 129 | 3 I 130 | 4 G 131 | 5 A 132 | 6 G 136 | 7 _ _ | 8 _ _ | 9 _ _ | 10 Q 137 | 11 V 138 | 12 Y 139 | 13 R 140 | 14 V 148 | 15 A 149 | 16 V 150 | 17 K 151 | 18 _ _ | 19 _ _ | 20 S 167 |
| • | • | • | |||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 V 168 | 22 R 169 | 23 R 170 | 24 E 171 | 25 A 172 | 26 R 173 | 27 L 174 | 28 F 175 | 29 A 176 | 30 M 177 | 31 L 178 | 32 R 179 | 33 P 181 | 34 N 182 | 35 I 183 | 36 I 184 | 37 E 185 | 38 L 186 | 39 R 187 | 40 G 188 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 189 | 42 C 197 | 43 L 198 | 44 V 199 | 45 L 200 | 46 E 201 | 47 F 202 | 48 A 203 | 49 R 204 | 50 G 205 | 51 G 206 | 52 A 207 | 53 L 208 | 54 N 209 | 55 R 210 | 56 A 211 | 57 L 212 | 58 A 213 | 59 _ _ | 60 E 253 |
| • | • | •• | •• | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 E 254 | 62 A 255 | 63 F 256 | 64 V 257 | 65 P 258 | 66 I 259 | 67 L 260 | 68 H 261 | 69 R 262 | 70 D 263 | 71 L 264 | 72 K 265 | 73 S 266 | 74 S 267 | 75 N 268 | 76 I 269 | 77 L 270 | 78 L 271 | 79 I 287 | 80 T 288 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 289 | 82 F 290 | 83 G 291 | 84 _ _ | 85 A 307 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
