PDB-code
| Kinase structure | |
| Kinase: | BRAF |
| Family: | RAF |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1943 |
| PDB: | 4KSP |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2013-07-24 |
| PubMed: | 23906342 |
| Chain: | B |
| Orthosteric ligand: | 1SU |
 | |
| More entries for 4KSP | |||
| 4KSP | Chain: | A | |
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 59.1° (18.4Å) |
| G-rich loop rotation: | 38.7° |
| Quality Score: | 6 |
| Resolution: | 2.93 Å |
| Missing Residues: | 1 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate back | BP-I-B BP-III | |||
| Pocket alignment | |
| Uniprot sequence: | QRIGSGSFGTVYKVAVKMLAFKNEVGVLRKTRVNILLFMGYAIVTQWCEGSSLYHHLHIYLHAKSIIHRDLKSNNIFLIGDFGLA |
| Sequence structure: | QRIGSGSFGTVYKVAVKMLAFKNEVGVLRKTRVNILLFMGYAIVTQWCEGSSLYHHLHIYLHAKSIIHRDLKSNNIFLIGDFGL_ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3125890 |
| Bioaffinities: | 27 records for 11 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 1 | 5.4 | 5.4 | 5.4 | pIC50 | 1 |
| Homo sapiens | Fibroblast growth factor receptor 3 | 6.6 | 6.6 | 6.6 | pIC50 | 1 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 6.3 | 6.3 | 6.3 | pIC50 | 1 |
| Homo sapiens | Inhibitor of nuclear factor kappa B kinase beta subunit | 5.4 | 5.4 | 5.4 | pIC50 | 1 |
| Homo sapiens | MAP kinase p38 alpha | 6.2 | 6.2 | 6.2 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-B | 7.2 | 7.2 | 7.2 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase B-raf | 7.9 | 7.1 | 8.7 | pIC50 | 13 |
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 5.9 | 5.9 | 5.9 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase RAF | 8.3 | 7.2 | 8.9 | pIC50 | 5 |
| Homo sapiens | Tyrosine-protein kinase TIE-2 | 6.1 | 6.1 | 6.1 | pIC50 | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 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 Q 460 | 2 R 461 | 3 I 462 | 4 G 463 | 5 S 464 | 6 G 465 | 7 S 466 | 8 F 467 | 9 G 468 | 10 T 469 | 11 V 470 | 12 Y 471 | 13 K 472 | 14 V 479 | 15 A 480 | 16 V 481 | 17 K 482 | 18 M 483 | 19 L 484 | 20 A 496 |
| • | • | • | |||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 497 | 22 K 498 | 23 N 499 | 24 E 500 | 25 V 501 | 26 G 502 | 27 V 503 | 28 L 504 | 29 R 505 | 30 K 506 | 31 T 507 | 32 R 508 | 33 V 510 | 34 N 511 | 35 I 512 | 36 L 513 | 37 L 514 | 38 F 515 | 39 M 516 | 40 G 517 |
| •• | • | • | • | • | |||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 Y 518 | 42 A 525 | 43 I 526 | 44 V 527 | 45 T 528 | 46 Q 529 | 47 W 530 | 48 C 531 | 49 E 532 | 50 G 533 | 51 S 534 | 52 S 535 | 53 L 536 | 54 Y 537 | 55 H 538 | 56 H 539 | 57 L 540 | 58 H 541 | 59 I 542 | 60 Y 565 |
| • | • | • | •• | ••• | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 566 | 62 H 567 | 63 A 568 | 64 K 569 | 65 S 570 | 66 I 571 | 67 I 572 | 68 H 573 | 69 R 574 | 70 D 575 | 71 L 576 | 72 K 577 | 73 S 578 | 74 N 579 | 75 N 580 | 76 I 581 | 77 F 582 | 78 L 583 | 79 I 591 | 80 G 592 |
| • | • | •• | •• | • | • | ||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 593 | 82 F 594 | 83 G 595 | 84 L 596 | 85 _ _ | |||||||||||||||
| •• | •• | ||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
