PDB-code
| Kinase structure | |
| Kinase: | MAP3K12 (DLK) |
| Family: | MLK |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2072 |
| PDB: | 8OUT |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2023-07-26 |
| PubMed: | 37436942 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | W3C |
 | |
| More entries for 8OUT | |||||
| 8OUT | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 49.3° (14.5Å) |
| G-rich loop rotation: | 51.9° |
| Quality Score: | 7.2 |
| Resolution: | 1.935 Å |
| Missing Residues: | 2 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I1 I3 I5 I9 | Ligand No No No Yes | Protein Yes Yes Yes No | |
| Pocket alignment | |
| Uniprot sequence: | QWVGSGAQGAVFLVAVKKVLKETDIKHLRKLKPNIITFKGVCILMEFCAQGQLYEVLRAYLHLHKIIHRDLKSPNMLIISDFGTS |
| Sequence structure: | QWVGSGAQGAVFLVAVKKVLKETDIKHLRKLKPNIITFKGVCILMEFCAQGQLYEVLRAYLHLHKIIHRDLKSPNMLIISDFG__ |
| 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 Q 129 | 2 W 130 | 3 V 131 | 4 G 132 | 5 S 133 | 6 G 134 | 7 A 135 | 8 Q 136 | 9 G 137 | 10 A 138 | 11 V 139 | 12 F 140 | 13 L 141 | 14 V 149 | 15 A 150 | 16 V 151 | 17 K 152 | 18 K 153 | 19 V 154 | 20 L 157 |
| • | • | • | • | • | • | • | • | ||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 K 158 | 22 E 159 | 23 T 160 | 24 D 161 | 25 I 162 | 26 K 163 | 27 H 164 | 28 L 165 | 29 R 166 | 30 K 167 | 31 L 168 | 32 K 169 | 33 P 171 | 34 N 172 | 35 I 173 | 36 I 174 | 37 T 175 | 38 F 176 | 39 K 177 | 40 G 178 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 179 | 42 C 187 | 43 I 188 | 44 L 189 | 45 M 190 | 46 E 191 | 47 F 192 | 48 C 193 | 49 A 194 | 50 Q 195 | 51 G 196 | 52 Q 197 | 53 L 198 | 54 Y 199 | 55 E 200 | 56 V 201 | 57 L 202 | 58 R 203 | 59 A 204 | 60 Y 226 |
| • | • | •• | •• | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 227 | 62 H 228 | 63 L 229 | 64 H 230 | 65 K 231 | 66 I 232 | 67 I 233 | 68 H 234 | 69 R 235 | 70 D 236 | 71 L 237 | 72 K 238 | 73 S 239 | 74 P 240 | 75 N 241 | 76 M 242 | 77 L 243 | 78 I 244 | 79 I 252 | 80 S 253 |
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 254 | 82 F 255 | 83 G 256 | 84 _ _ | 85 _ _ | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
