PDB-code
| Kinase structure | |
| Kinase: | AURKA (AurA) |
| Family: | Aur |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1936 |
| PDB: | 4JAI |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2013-05-22 |
| PubMed: | 23570792 |
| Chain: | A |
| Orthosteric ligand: | XU2 |
 | |
| Structural information | |
| DFG conformation: | out-like |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 60.3° (17.6Å) |
| G-rich loop rotation: | 71.5° |
| Quality Score: | 6.8 |
| Resolution: | 3.2 Å |
| Missing Residues: | 3 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate back | BP-I-A BP-I-B | |||
| Pocket alignment | |
| Uniprot sequence: | RPLGKGKFGNVYLLALKVLQLRREVEIQSHLRPNILRLYGYYLILEYAPLGTVYRELQKYCHSKRVIHRDIKPENLLLIADFGWS |
| Sequence structure: | RPLGKGKFGNVYLLALKVLQLRREVEIQSHLRPNILRLYGYYLILEYAPLGTVYRELQKYCHSKRVIHRDIKPENLLLIADF___ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL2380845 |
| Bioaffinities: | 14 records for 13 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Fibroblast growth factor receptor 1 | 6.8 | 6.8 | 6.8 | pIC50 | 1 |
| Homo sapiens | LIM domain kinase 1 | 7.4 | 7.4 | 7.4 | pIC50 | 1 |
| Homo sapiens | MAP kinase p38 delta | 6.4 | 6.4 | 6.4 | pIC50 | 1 |
| Homo sapiens | Nerve growth factor receptor Trk-A | 6.1 | 6.1 | 6.1 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | 8.4 | 8.4 | 8.4 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-B | 6.7 | 6.7 | 9 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase Chk2 | 7.4 | 7.4 | 7.4 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase SIK1 | 6.7 | 6.7 | 6.7 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase WNK3 | 6.4 | 6.4 | 6.4 | pIC50 | 1 |
| Homo sapiens | Tyrosine kinase non-receptor protein 2 | 6.8 | 6.8 | 6.8 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase HCK | 6 | 6 | 6 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor RET | 7.8 | 7.8 | 7.8 | pIC50 | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 3 | 6.4 | 6.4 | 6.4 | pIC50 | 1 |
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 137 | 2 P 138 | 3 L 139 | 4 G 140 | 5 K 141 | 6 G 142 | 7 K 143 | 8 F 144 | 9 G 145 | 10 N 146 | 11 V 147 | 12 Y 148 | 13 L 149 | 14 L 159 | 15 A 160 | 16 L 161 | 17 K 162 | 18 V 163 | 19 L 164 | 20 Q 177 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 178 | 22 R 179 | 23 R 180 | 24 E 181 | 25 V 182 | 26 E 183 | 27 I 184 | 28 Q 185 | 29 S 186 | 30 H 187 | 31 L 188 | 32 R 189 | 33 P 191 | 34 N 192 | 35 I 193 | 36 L 194 | 37 R 195 | 38 L 196 | 39 Y 197 | 40 G 198 |
| • | • | • | • | ||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 Y 199 | 42 Y 207 | 43 L 208 | 44 I 209 | 45 L 210 | 46 E 211 | 47 Y 212 | 48 A 213 | 49 P 214 | 50 L 215 | 51 G 216 | 52 T 217 | 53 V 218 | 54 Y 219 | 55 R 220 | 56 E 221 | 57 L 222 | 58 Q 223 | 59 K 224 | 60 Y 246 |
| • | • | • | •• | ••• | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 C 247 | 62 H 248 | 63 S 249 | 64 K 250 | 65 R 251 | 66 V 252 | 67 I 253 | 68 H 254 | 69 R 255 | 70 D 256 | 71 I 257 | 72 K 258 | 73 P 259 | 74 E 260 | 75 N 261 | 76 L 262 | 77 L 263 | 78 L 264 | 79 I 272 | 80 A 273 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 274 | 82 F 275 | 83 _ _ | 84 _ _ | 85 _ _ | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
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