PDB-code
| Kinase structure | |
| Kinase: | ACVRL1 (ALK1) |
| Family: | STKR |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1784 |
| PDB: | 3MY0 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2010-07-21 |
| PubMed: | 25557927 |
| Chain: | N |
| Orthosteric ligand: | LDN |
 | |
| More entries for 3MY0 | |||
| 3MY0 | Chain: | A | |
| 3MY0 | Chain: | B | |
| 3MY0 | Chain: | C | |
| 3MY0 | Chain: | D | |
| 3MY0 | Chain: | E | |
| 3MY0 | Chain: | F | |
| 3MY0 | Chain: | G | |
| 3MY0 | Chain: | H | |
| 3MY0 | Chain: | I | |
| 3MY0 | Chain: | J | |
| 3MY0 | Chain: | K | |
| 3MY0 | Chain: | L | |
| 3MY0 | Chain: | M | |
| 3MY0 | Chain: | O | |
| 3MY0 | Chain: | P | |
| 3MY0 | Chain: | Q | |
| 3MY0 | Chain: | R | |
| 3MY0 | Chain: | S | |
| 3MY0 | Chain: | T | |
| 3MY0 | Chain: | U | |
| 3MY0 | Chain: | V | |
| 3MY0 | Chain: | W | |
| 3MY0 | Chain: | X | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 53.8° (16.6Å) |
| G-rich loop rotation: | 43.5° |
| Quality Score: | 8.2 |
| Resolution: | 2.65 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 18 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front | FP-I | |||
| Pocket alignment | |
| Uniprot sequence: | ECVGKGRYGEVWRVAVKIFSWFRETEIYNTVLDNILGFIASWLITHYHEHGSLYDFLQRTQGKPAIAHRDFKSRNVLVIADLGLA |
| Sequence structure: | ECVGKGRYGEVWRVAVKIFSWFRETEIYNTVLDNILGFIASWLITHYHEHGSLYDFLQRTQGKPAIAHRDFKSRNVLVIADLGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL513147 |
| Bioaffinities: | 19 records for 11 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Activin receptor type-1 | 7.8 | 7.4 | 8.5 | pIC50 | 3 |
| Mus musculus | Activin receptor type-1 | 7.9 | 7.9 | 7.9 | pEC50 | 1 |
| Homo sapiens | Activin receptor type-1B | 5.7 | 5.7 | 7.4 | pIC50 | 2 |
| Homo sapiens | AMP-activated protein kinase, beta-1 subunit | 6 | 6 | 6 | pIC50 | 1 |
| Homo sapiens | Bone morphogenetic protein receptor type-1A | 7.7 | 7.7 | 8.7 | pIC50 | 2 |
| Homo sapiens | Bone morphogenetic protein receptor type-1B | 7.2 | 7.2 | 9 | pIC50 | 2 |
| Homo sapiens | Bone morphogenetic protein receptor type-2 | 5.4 | 5.4 | 5.4 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase receptor R3 | 7.9 | 7.9 | 8 | pIC50 | 2 |
| Homo sapiens | TGF-beta receptor type I | 6.3 | 6.3 | 7.6 | pIC50 | 3 |
| Homo sapiens | TGF-beta receptor type II | 6.9 | 6.9 | 6.9 | pIC50 | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 6.7 | 6.7 | 6.7 | 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 E 206 | 2 C 207 | 3 V 208 | 4 G 209 | 5 K 210 | 6 G 211 | 7 R 212 | 8 Y 213 | 9 G 214 | 10 E 215 | 11 V 216 | 12 W 217 | 13 R 218 | 14 V 226 | 15 A 227 | 16 V 228 | 17 K 229 | 18 I 230 | 19 F 231 | 20 S 238 |
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 W 239 | 22 F 240 | 23 R 241 | 24 E 242 | 25 T 243 | 26 E 244 | 27 I 245 | 28 Y 246 | 29 N 247 | 30 T 248 | 31 V 249 | 32 L 250 | 33 D 254 | 34 N 255 | 35 I 256 | 36 L 257 | 37 G 258 | 38 F 259 | 39 I 260 | 40 A 261 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 S 262 | 42 W 274 | 43 L 275 | 44 I 276 | 45 T 277 | 46 H 278 | 47 Y 279 | 48 H 280 | 49 E 281 | 50 H 282 | 51 G 283 | 52 S 284 | 53 L 285 | 54 Y 286 | 55 D 287 | 56 F 288 | 57 L 289 | 58 Q 290 | 59 R 291 | 60 T 320 |
| • | •• | • | • | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 Q 321 | 62 G 322 | 63 K 323 | 64 P 324 | 65 A 325 | 66 I 326 | 67 A 327 | 68 H 328 | 69 R 329 | 70 D 330 | 71 F 331 | 72 K 332 | 73 S 333 | 74 R 334 | 75 N 335 | 76 V 336 | 77 L 337 | 78 V 338 | 79 I 346 | 80 A 347 |
| • | • | • | • | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 348 | 82 L 349 | 83 G 350 | 84 L 351 | 85 A 352 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
