PDB-code
| Kinase structure | |
| Kinase: | MAP3K8 (COT) |
| Family: | STE-Unique |
| Group: | STE |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2083 |
| PDB: | 5IU2 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2016-08-24 |
| PubMed: | 27502541 |
| Chain: | B |
| (Alternate) Model: | A |
| Orthosteric ligand: | 6DA |
 | |
| More entries for 5IU2 | |||||
| 5IU2 | Alternative model: | A | Chain: | A | |
| 5IU2 | Alternative model: | B | Chain: | A | |
| 5IU2 | Alternative model: | B | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 50.2° (15.8Å) |
| G-rich loop rotation: | 108.4° |
| Quality Score: | 7.2 |
| Resolution: | 2.7 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 25 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I4 I5 I6 | Ligand No No Yes | Protein Yes Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | DFIPRGAFGKVYLMACKLIFKPSDVEIQACFRENIAELYGAHLFMEAGEGGSVLEKLESFLHSKKVIHHDIKPSNIVFLVDFGLS |
| Sequence structure: | DFIPRGAFGKVYLMACKLIFKPSDVEIQACFRENIAELYGAHLFMEAGEGGSVLEKLESFLHSKKVIHHDIKPSNIVFLVDFGLS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3899461 |
| Bioaffinities: | 4 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 8 | 6.6 | 5.6 | 7.8 | pIC50 | 4 |
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 D 142 | 2 F 143 | 3 I 144 | 4 P 145 | 5 R 146 | 6 G 147 | 7 A 148 | 8 F 149 | 9 G 150 | 10 K 151 | 11 V 152 | 12 Y 153 | 13 L 154 | 14 M 164 | 15 A 165 | 16 C 166 | 17 K 167 | 18 L 168 | 19 I 169 | 20 F 174 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 K 175 | 22 P 176 | 23 S 177 | 24 D 178 | 25 V 179 | 26 E 180 | 27 I 181 | 28 Q 182 | 29 A 183 | 30 C 184 | 31 F 185 | 32 R 186 | 33 E 188 | 34 N 189 | 35 I 190 | 36 A 191 | 37 E 192 | 38 L 193 | 39 Y 194 | 40 G 195 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 196 | 42 H 204 | 43 L 205 | 44 F 206 | 45 M 207 | 46 E 208 | 47 A 209 | 48 G 210 | 49 E 211 | 50 G 212 | 51 G 213 | 52 S 214 | 53 V 215 | 54 L 216 | 55 E 217 | 56 K 218 | 57 L 219 | 58 E 220 | 59 S 221 | 60 F 243 |
| • | • | • | •• | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 244 | 62 H 245 | 63 S 246 | 64 K 247 | 65 K 248 | 66 V 249 | 67 I 250 | 68 H 251 | 69 H 252 | 70 D 253 | 71 I 254 | 72 K 255 | 73 P 256 | 74 S 257 | 75 N 258 | 76 I 259 | 77 V 260 | 78 F 261 | 79 L 268 | 80 V 269 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 270 | 82 F 271 | 83 G 272 | 84 L 273 | 85 S 274 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
