PDB-code
| Kinase structure | |
| Kinase: | Aurka (AurA) |
| Family: | AUR |
| Group: | Other |
| Species: | MOUSE |
| PDB: | 3D14 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2008-08-26 |
| PubMed: | 18678489 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | AK1 |
 | |
| More entries for 3D14 | |||||
| 3D14 | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 55.3° (16.2Å) |
| G-rich loop rotation: | 68.7° |
| Quality Score: | 8.9 |
| Resolution: | 1.9 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 11 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate | Cluster I1 I2 | Ligand No No | Protein Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | RPLGKGKFGNVYLLALKVLQLRREVEIQSHLRPNILRLYGYYLILEYAPLGTVYRELQKYCHSKRVIHRDIKPENLLLIADFGWS |
| Sequence structure: | RPLGKGKFGNVYLLALKVLQLRREVEIQSHLRPNILRLYGYYLILEYAPLGTVYRELQKYCHSKRVIHRDIKPENLLLIADFGWS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL472193 |
| Bioaffinities: | 6 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | 7.7 | 7.7 | 7.7 | pIC50 | 3 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-B | 7.9 | 7.9 | 7.9 | pIC50 | 3 |
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 150 | 2 P 151 | 3 L 152 | 4 G 153 | 5 K 154 | 6 G 155 | 7 K 156 | 8 F 157 | 9 G 158 | 10 N 159 | 11 V 160 | 12 Y 161 | 13 L 162 | 14 L 172 | 15 A 173 | 16 L 174 | 17 K 175 | 18 V 176 | 19 L 177 | 20 Q 190 |
| • | •• | • | • | •• | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 191 | 22 R 192 | 23 R 193 | 24 E 194 | 25 V 195 | 26 E 196 | 27 I 197 | 28 Q 198 | 29 S 199 | 30 H 200 | 31 L 201 | 32 R 202 | 33 P 204 | 34 N 205 | 35 I 206 | 36 L 207 | 37 R 208 | 38 L 209 | 39 Y 210 | 40 G 211 |
| • | •• | • | |||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 Y 212 | 42 Y 220 | 43 L 221 | 44 I 222 | 45 L 223 | 46 E 224 | 47 Y 225 | 48 A 226 | 49 P 227 | 50 L 228 | 51 G 229 | 52 T 230 | 53 V 231 | 54 Y 232 | 55 R 233 | 56 E 234 | 57 L 235 | 58 Q 236 | 59 K 237 | 60 Y 259 |
| • | • | • | • | •• | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 C 260 | 62 H 261 | 63 S 262 | 64 K 263 | 65 R 264 | 66 V 265 | 67 I 266 | 68 H 267 | 69 R 268 | 70 D 269 | 71 I 270 | 72 K 271 | 73 P 272 | 74 E 273 | 75 N 274 | 76 L 275 | 77 L 276 | 78 L 277 | 79 I 285 | 80 A 286 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 287 | 82 F 288 | 83 G 289 | 84 W 290 | 85 S 291 | |||||||||||||||
| • | • | • | |||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
