PDB-code
| Kinase structure | |
| Kinase: | BRAF |
| Family: | RAF |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1943 |
| PDB: | 4G9R |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2012-11-14 |
| PubMed: | 22954737 |
| Chain: | A |
| Orthosteric ligand: | B1E |
 | |
| More entries for 4G9R | |||
| 4G9R | Chain: | B | |
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 57.8° (18Å) |
| G-rich loop rotation: | 38.2° |
| Quality Score: | 7.2 |
| Resolution: | 3.2 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate back | BP-I-A BP-I-B BP-II-out BP-III | |||
| Pocket alignment | |
| Uniprot sequence: | QRIGSGSFGTVYKVAVKMLAFKNEVGVLRKTRVNILLFMGYAIVTQWCEGSSLYHHLHIYLHAKSIIHRDLKSNNIFLIGDFGLA |
| Sequence structure: | QRIGSGSFGTVYKVAVKMLAFKNEVGVLRKTRVNILLFMGYAIVTQWCEGSSLYHHLHIYLHAKSIIHRDLKSNNIFLIGDFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL2144069 |
| Bioaffinities: | 9 records for 3 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase B-raf | 7.5 | 5.6 | 9.2 | pIC50 | 6 |
| Homo sapiens | Serine/threonine-protein kinase RAF | 6.4 | 6.4 | 6.4 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase YES | 6.5 | 6.5 | 7.3 | pIC50 | 2 |
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 461 | 2 R 462 | 3 I 463 | 4 G 464 | 5 S 465 | 6 G 466 | 7 S 467 | 8 F 468 | 9 G 469 | 10 T 470 | 11 V 471 | 12 Y 472 | 13 K 473 | 14 V 480 | 15 A 481 | 16 V 482 | 17 K 483 | 18 M 484 | 19 L 485 | 20 A 497 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 498 | 22 K 499 | 23 N 500 | 24 E 501 | 25 V 502 | 26 G 503 | 27 V 504 | 28 L 505 | 29 R 506 | 30 K 507 | 31 T 508 | 32 R 509 | 33 V 511 | 34 N 512 | 35 I 513 | 36 L 514 | 37 L 515 | 38 F 516 | 39 M 517 | 40 G 518 |
| •• | • | • | • | ||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 Y 519 | 42 A 526 | 43 I 527 | 44 V 528 | 45 T 529 | 46 Q 530 | 47 W 531 | 48 C 532 | 49 E 533 | 50 G 534 | 51 S 535 | 52 S 536 | 53 L 537 | 54 Y 538 | 55 H 539 | 56 H 540 | 57 L 541 | 58 H 542 | 59 I 543 | 60 Y 566 |
| • | • | •• | •• | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 567 | 62 H 568 | 63 A 569 | 64 K 570 | 65 S 571 | 66 I 572 | 67 I 573 | 68 H 574 | 69 R 575 | 70 D 576 | 71 L 577 | 72 K 578 | 73 S 579 | 74 N 580 | 75 N 581 | 76 I 582 | 77 F 583 | 78 L 584 | 79 I 592 | 80 G 593 |
| • | • | • | • | • | |||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 594 | 82 F 595 | 83 G 596 | 84 L 597 | 85 A 598 | |||||||||||||||
| •• | •• | ||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
