PDB-code
| Kinase structure | |
| Kinase: | AURKA (AurA) |
| Family: | Aur |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1936 |
| PDB: | 2C6E |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2006-01-11 |
| PubMed: | 16337122 |
| Chain: | B |
| Orthosteric ligand: | HPM |
 | |
| More entries for 2C6E | |||
| 2C6E | Chain: | A | |
| Structural information | |
| DFG conformation: | na |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 60.4° (17.9Å) |
| G-rich loop rotation: | 61.6° |
| Quality Score: | 6 |
| Resolution: | 2.1 Å |
| Missing Residues: | 4 |
| Missing Atoms: | 29 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-II-B-in | Cluster I5 | Ligand Yes | Protein Yes |
| Pocket alignment | |
| Uniprot sequence: | RPLGKGKFGNVYLLALKVLQLRREVEIQSHLRPNILRLYGYYLILEYAPLGTVYRELQKYCHSKRVIHRDIKPENLLLIADFGWS |
| Sequence structure: | RPLGKGKFGNVYLLALKVLQLRREVEIQSHLRPNILRLYGYYLILEYAPLGTVYRELQKYCHSKRVIHRDIKPENLLLIAD____ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL427212 |
| Bioaffinities: | 1 record for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | 9.1 | 9.1 | 9.1 | 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 136 | 2 P 137 | 3 L 138 | 4 G 139 | 5 K 140 | 6 G 141 | 7 K 142 | 8 F 143 | 9 G 144 | 10 N 145 | 11 V 146 | 12 Y 147 | 13 L 148 | 14 L 158 | 15 A 159 | 16 L 160 | 17 K 161 | 18 V 162 | 19 L 163 | 20 Q 176 |
| • | • | • | • | • | •• | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 177 | 22 R 178 | 23 R 179 | 24 E 180 | 25 V 181 | 26 E 182 | 27 I 183 | 28 Q 184 | 29 S 185 | 30 H 186 | 31 L 187 | 32 R 188 | 33 P 190 | 34 N 191 | 35 I 192 | 36 L 193 | 37 R 194 | 38 L 195 | 39 Y 196 | 40 G 197 |
| • | • | • | • | • | • | ||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 Y 198 | 42 Y 206 | 43 L 207 | 44 I 208 | 45 L 209 | 46 E 210 | 47 Y 211 | 48 A 212 | 49 P 213 | 50 L 214 | 51 G 215 | 52 T 216 | 53 V 217 | 54 Y 218 | 55 R 219 | 56 E 220 | 57 L 221 | 58 Q 222 | 59 K 223 | 60 Y 245 |
| • | • | •• | •• | •• | • | • | • | ||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 C 246 | 62 H 247 | 63 S 248 | 64 K 249 | 65 R 250 | 66 V 251 | 67 I 252 | 68 H 253 | 69 R 254 | 70 D 255 | 71 I 256 | 72 K 257 | 73 P 258 | 74 E 259 | 75 N 260 | 76 L 261 | 77 L 262 | 78 L 263 | 79 I 271 | 80 A 272 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 273 | 82 _ _ | 83 _ _ | 84 _ _ | 85 _ _ | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
