PDB-code
| Kinase structure | |
| Kinase: | ACVR2A (ACTR2) |
| Family: | STKR |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1791 |
| PDB: | 3Q4T |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2011-02-09 |
| PubMed: | 25368322 |
| Chain: | B |
| (Alternate) Model: | B |
| Orthosteric ligand: | TAK |
 | |
| More entries for 3Q4T | |||||
| 3Q4T | Alternative model: | A | Chain: | A | |
| 3Q4T | Alternative model: | A | Chain: | B | |
| 3Q4T | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 49.9° (14.7Å) |
| G-rich loop rotation: | 65.5° |
| Quality Score: | 8 |
| Resolution: | 1.96 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I2 I3 I5 | Ligand No No No | Protein Yes Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | EVKARGRFGCVWKVAVKIFSWQNEYEVYSLPGENILQFIGAWLITAFHEKGSLSDFLKADGHKPAISHRDIKSKNVLLIADFGLA |
| Sequence structure: | EVKARGRFGCVWKVAVKIFSWQNEYEVYSLPGENILQFIGAWLITAFHEKGSLSDFLKADGHKPAISHRDIKSKNVLLIADFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL478629 |
| Bioaffinities: | 28 records for 18 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Activin receptor type-1 | 6.8 | 6.8 | 7.2 | pIC50 | 2 |
| Homo sapiens | Activin receptor type-1B | 4.6 | 4.6 | 4.6 | pIC50 | 1 |
| Homo sapiens | AMP-activated protein kinase, beta-1 subunit | 6.5 | 6.5 | 6.6 | pIC50 | 2 |
| Homo sapiens | Bone morphogenetic protein receptor type-1A | 7 | 7 | 7 | pIC50 | 1 |
| Homo sapiens | Bone morphogenetic protein receptor type-1B | 6.3 | 6.3 | 6.6 | pIC50 | 2 |
| Homo sapiens | Bone morphogenetic protein receptor type-2 | 7.1 | 7.1 | 7.1 | pIC50 | 1 |
| Homo sapiens | Ephrin type-A receptor 2 | 8 | 8 | 8 | pIC50 | 1 |
| Homo sapiens | Interferon-induced, double-stranded RNA-activated protein kinase | 4.8 | 4.8 | 4.8 | pIC50 | 1 |
| Homo sapiens | MAP kinase-interacting serine/threonine-protein kinase MNK1 | 8 | 8 | 8 | pIC50 | 1 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 1 | 6.7 | 6.7 | 6.7 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase receptor R3 | 7 | 7 | 7 | pIC50 | 1 |
| Homo sapiens | TGF-beta receptor type I | 5 | 4.8 | 5 | pIC50 | 3 |
| Homo sapiens | TGF-beta receptor type II | 7 | 7 | 7 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase LCK | 7.8 | 7.8 | 7.8 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase SRC | 8.7 | 8.7 | 8.7 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase YES | 6.7 | 6.7 | 7.5 | pIC50 | 2 |
| Homo sapiens | Vascular endothelial growth factor receptor 1 | 8 | 8 | 8 | pIC50 | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 7.6 | 6.7 | 8.4 | 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 196 | 2 V 197 | 3 K 198 | 4 A 199 | 5 R 200 | 6 G 201 | 7 R 202 | 8 F 203 | 9 G 204 | 10 C 205 | 11 V 206 | 12 W 207 | 13 K 208 | 14 V 216 | 15 A 217 | 16 V 218 | 17 K 219 | 18 I 220 | 19 F 221 | 20 S 228 |
| • | • | • | • | •• | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 W 229 | 22 Q 230 | 23 N 231 | 24 E 232 | 25 Y 233 | 26 E 234 | 27 V 235 | 28 Y 236 | 29 S 237 | 30 L 238 | 31 P 239 | 32 G 240 | 33 E 244 | 34 N 245 | 35 I 246 | 36 L 247 | 37 Q 248 | 38 F 249 | 39 I 250 | 40 G 251 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 252 | 42 W 264 | 43 L 265 | 44 I 266 | 45 T 267 | 46 A 268 | 47 F 269 | 48 H 270 | 49 E 271 | 50 K 272 | 51 G 273 | 52 S 274 | 53 L 275 | 54 S 276 | 55 D 277 | 56 F 278 | 57 L 279 | 58 K 280 | 59 A 281 | 60 D 312 |
| • | • | •• | •• | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 G 313 | 62 H 314 | 63 K 315 | 64 P 316 | 65 A 317 | 66 I 318 | 67 S 319 | 68 H 320 | 69 R 321 | 70 D 322 | 71 I 323 | 72 K 324 | 73 S 325 | 74 K 326 | 75 N 327 | 76 V 328 | 77 L 329 | 78 L 330 | 79 I 338 | 80 A 339 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 340 | 82 F 341 | 83 G 342 | 84 L 343 | 85 A 344 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
