PDB-code
| Kinase structure | |
| Kinase: | BRAF |
| Family: | RAF |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1943 |
| PDB: | 5ITA |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2016-08-10 |
| Chain: | B |
| Orthosteric ligand: | 6DC |
 | |
| More entries for 5ITA | |||
| 5ITA | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | - |
| G-rich loop rotation: | - |
| Quality Score: | 5.2 |
| Resolution: | 1.95 Å |
| Missing Residues: | 5 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate back | FP-I BP-I-B BP-II-in BP-II-A-in | |||
| Pocket alignment | |
| Uniprot sequence: | QRIGSGSFGTVYKVAVKMLAFKNEVGVLRKTRVNILLFMGYAIVTQWCEGSSLYHHLHIYLHAKSIIHRDLKSNNIFLIGDFGLA |
| Sequence structure: | QRIGSG___TVYKVAVKMLAFKNEVGVLRKTRVNILLFMGYAIVTQWCEGSSLYHHLHAYLHAKSIIHRDLKSNNIFLIGDFS__ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3236464 |
| Bioaffinities: | 2 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase B-raf | 8.2 | 8.2 | 9.5 | 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 469 | 7 _ _ | 8 _ _ | 9 _ _ | 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 A 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 S 614 | 84 _ _ | 85 _ _ | |||||||||||||||
| •• | •• | ||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
