PDB-code
| Kinase structure | |
| Kinase: | ABL1 |
| Family: | Abl |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1923 |
| PDB: | 8SSN |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2023-09-06 |
| PubMed: | 37590418 |
| Chain: | A |
| Orthosteric ligand: | SKI |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | - |
| G-rich loop rotation: | - |
| Quality Score: | 6.8 |
| Resolution: | 2.86 Å |
| Missing Residues: | 3 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate | BP-I-B BP-II-in | |||
| Allosteric Ligand | |||||||||||||||||||
| Allosteric ligand: | AY7 | ||||||||||||||||||
 | |||||||||||||||||||
| Pocket alignment | |
| Uniprot sequence: | HKLGGGQYGEVYEVAVKTLEFLKEAAVMKEIKPNLVQLLGVYIITEFMTYGNLLDYLREYLEKKNFIHRDLAARNCLVVADFGLS |
| Sequence structure: | HKLGGG___EVYEVAVKTLEFLKEAAVMKEIKPNLVQLLGVYIITEFMTYGNLLDYLREYLEKKNFIHRDLAARNCLVVADFGLS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL97771 |
| Bioaffinities: | 4 records for 3 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Ephrin type-B receptor 2 | 4.1 | 4.1 | 4.1 | pIC50 | 1 |
| Homo sapiens | Ephrin type-B receptor 2 | 4.2 | 4.2 | 4.2 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase RIPK2 | 7.6 | 7.6 | 7.6 | pIC50 | 1 |
| Gallus gallus | Tyrosine-protein kinase SRC | 6.8 | 6.8 | 6.8 | 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 H 265 | 2 K 266 | 3 L 267 | 4 G 268 | 5 G 269 | 6 G 270 | 7 _ _ | 8 _ _ | 9 _ _ | 10 E 274 | 11 V 275 | 12 Y 276 | 13 E 277 | 14 V 287 | 15 A 288 | 16 V 289 | 17 K 290 | 18 T 291 | 19 L 292 | 20 E 301 |
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 302 | 22 L 303 | 23 K 304 | 24 E 305 | 25 A 306 | 26 A 307 | 27 V 308 | 28 M 309 | 29 K 310 | 30 E 311 | 31 I 312 | 32 K 313 | 33 P 315 | 34 N 316 | 35 L 317 | 36 V 318 | 37 Q 319 | 38 L 320 | 39 L 321 | 40 G 322 |
| • | • | ||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 323 | 42 Y 331 | 43 I 332 | 44 I 333 | 45 T 334 | 46 E 335 | 47 F 336 | 48 M 337 | 49 T 338 | 50 Y 339 | 51 G 340 | 52 N 341 | 53 L 342 | 54 L 343 | 55 D 344 | 56 Y 345 | 57 L 346 | 58 R 347 | 59 E 348 | 60 Y 372 |
| • | • | • | •• | •• | • | • | • | ||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 373 | 62 E 374 | 63 K 375 | 64 K 376 | 65 N 377 | 66 F 378 | 67 I 379 | 68 H 380 | 69 R 381 | 70 D 382 | 71 L 383 | 72 A 384 | 73 A 385 | 74 R 386 | 75 N 387 | 76 C 388 | 77 L 389 | 78 V 390 | 79 V 398 | 80 A 399 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 400 | 82 F 401 | 83 G 402 | 84 L 403 | 85 S 404 | |||||||||||||||
| • | •• | • | |||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
