PDB-code
| Kinase structure | |
| Kinase: | ITK |
| Family: | Tec |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2046 |
| PDB: | 4PQN |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2014-07-02 |
| PubMed: | 24918870 |
| Chain: | A |
| (Alternate) Model: | B |
| Orthosteric ligand: | 2W6 |
 | |
| More entries for 4PQN | |||||
| 4PQN | Alternative model: | A | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 54.5° (16.4Å) |
| G-rich loop rotation: | 37.4° |
| Quality Score: | 6.4 |
| Resolution: | 1.71 Å |
| Missing Residues: | 4 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I1 I3 | Ligand No No | Protein Yes Yes | |
| Allosteric Ligand | |||||||||||||||||||
| Allosteric ligand: | P4G | ||||||||||||||||||
 | |||||||||||||||||||
| Pocket alignment | |
| Uniprot sequence: | QEIGSGQFGLVHLVAIKTIDFIEEAEVMMKLSPKLVQLYGVCLVFEFMEHGCLSDYLRTYLEEACVIHRDLAARNCLVVSDFGMT |
| Sequence structure: | QEIGSG__GLVHLVAIKTIDFIEEAEVMMKLSPKLVQLYGVCLVFEFMEHGCLSDYLRTYLEEASVIHRDLAARNCLVVSDFG__ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3298371 |
| Bioaffinities: | 5 records for 3 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | 6.3 | 6.3 | 6.3 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase ITK/TSK | 7.3 | 7.3 | 7.4 | pIC50 | 2 |
| Homo sapiens | Tyrosine-protein kinase ITK/TSK | 9.2 | 9.2 | 9.2 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase LCK | 6.5 | 6.5 | 6.5 | pKi | 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 Q 367 | 2 E 368 | 3 I 369 | 4 G 370 | 5 S 371 | 6 G 372 | 7 _ _ | 8 _ _ | 9 G 375 | 10 L 376 | 11 V 377 | 12 H 378 | 13 L 379 | 14 V 388 | 15 A 389 | 16 I 390 | 17 K 391 | 18 T 392 | 19 I 393 | 20 D 402 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 403 | 22 I 404 | 23 E 405 | 24 E 406 | 25 A 407 | 26 E 408 | 27 V 409 | 28 M 410 | 29 M 411 | 30 K 412 | 31 L 413 | 32 S 414 | 33 P 416 | 34 K 417 | 35 L 418 | 36 V 419 | 37 Q 420 | 38 L 421 | 39 Y 422 | 40 G 423 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 424 | 42 C 432 | 43 L 433 | 44 V 434 | 45 F 435 | 46 E 436 | 47 F 437 | 48 M 438 | 49 E 439 | 50 H 440 | 51 G 441 | 52 C 442 | 53 L 443 | 54 S 444 | 55 D 445 | 56 Y 446 | 57 L 447 | 58 R 448 | 59 T 449 | 60 Y 472 |
| • | • | •• | ••• | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 473 | 62 E 474 | 63 E 475 | 64 A 476 | 65 S 477 | 66 V 478 | 67 I 479 | 68 H 480 | 69 R 481 | 70 D 482 | 71 L 483 | 72 A 484 | 73 A 485 | 74 R 486 | 75 N 487 | 76 C 488 | 77 L 489 | 78 V 490 | 79 V 498 | 80 S 499 |
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 500 | 82 F 501 | 83 G 502 | 84 _ _ | 85 _ _ | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
