PDB-code
| Kinase structure | |
| Kinase: | TNK2 (ACK) |
| Family: | Ack |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2246 |
| PDB: | 1U4D |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2004-08-31 |
| PubMed: | 15308621 |
| Chain: | B |
| Orthosteric ligand: | DBQ |
 | |
| More entries for 1U4D | |||
| 1U4D | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 57.1° (16.5Å) |
| G-rich loop rotation: | 78.7° |
| Quality Score: | 8 |
| Resolution: | 2.1 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I1 I3 I4 I5 | Ligand No Yes Yes Yes | Protein Yes Yes Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | EKLGDGSFGVVRRVAVKCLDFIREVNAMHSLDRNLIRLYGVKMVTELAPLGSLLDRLRKYLESKRFIHRDLAARNLLLIGDFGLM |
| Sequence structure: | EKLGDGSFGVVRRVAVKCLDFIREVNAMHSLDRNLIRLYGVKMVTELAPLGSLLDRLRKYLESKRFIHRDLAARNLLLIGDFGLM |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL255465 |
| Bioaffinities: | 12 records for 4 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 1 | 5.6 | 5.6 | 5.6 | pIC50 | 1 |
| Homo sapiens | MAP kinase ERK2 | 6.1 | 6.1 | 6.1 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 6.1 | 5.5 | 6.5 | pIC50 | 5 |
| Homo sapiens | Serine/threonine-protein kinase Chk2 | 6.7 | 5.5 | 6.7 | 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 E 130 | 2 K 131 | 3 L 132 | 4 G 133 | 5 D 134 | 6 G 135 | 7 S 136 | 8 F 137 | 9 G 138 | 10 V 139 | 11 V 140 | 12 R 141 | 13 R 142 | 14 V 155 | 15 A 156 | 16 V 157 | 17 K 158 | 18 C 159 | 19 L 160 | 20 D 173 |
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 174 | 22 I 175 | 23 R 176 | 24 E 177 | 25 V 178 | 26 N 179 | 27 A 180 | 28 M 181 | 29 H 182 | 30 S 183 | 31 L 184 | 32 D 185 | 33 R 187 | 34 N 188 | 35 L 189 | 36 I 190 | 37 R 191 | 38 L 192 | 39 Y 193 | 40 G 194 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 195 | 42 K 202 | 43 M 203 | 44 V 204 | 45 T 205 | 46 E 206 | 47 L 207 | 48 A 208 | 49 P 209 | 50 L 210 | 51 G 211 | 52 S 212 | 53 L 213 | 54 L 214 | 55 D 215 | 56 R 216 | 57 L 217 | 58 R 218 | 59 K 219 | 60 Y 242 |
| • | • | • | |||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 243 | 62 E 244 | 63 S 245 | 64 K 246 | 65 R 247 | 66 F 248 | 67 I 249 | 68 H 250 | 69 R 251 | 70 D 252 | 71 L 253 | 72 A 254 | 73 A 255 | 74 R 256 | 75 N 257 | 76 L 258 | 77 L 259 | 78 L 260 | 79 I 268 | 80 G 269 |
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 270 | 82 F 271 | 83 G 272 | 84 L 273 | 85 M 274 | |||||||||||||||
| •• | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
