6UUO - chain A | B-Raf proto-oncogene, serine/threonine kinase
Structure information
| PDB: | 6UUO |
| PubMed: | 32778845 |
| Release date: | 2020-06-03 |
| Resolution: | 3.29 Å |
| Kinase: | BRAF |
| Family: | RAF |
| Group: | TKL |
| Species: | HUMAN |
| Quality Score: | 5.2 |
| Missing Residues: | 7 |
| Missing Atoms: | 61 |
| DFG conformation: | in |
| αC-helix conformation: | out |
| Salt bridge KIII.17 and EαC.24: | No |
| ASP rotation (xDFG.81) : | 335° |
| PHE rotation (xDFG.82) : | 345° |
| Activation loop position: | -3.1Å |
| αC-helix position: | 20.2Å |
| G-rich loop angle: | - |
| G-rich loop distance: | - |
| G-rich loop rotation: | - |
Other models from this PDB:
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
| Uniprot | QRIGSGSFGTVYKVAVKMLAFKNEVGVLRKTRVNILLFMGYAIVTQWCEGSSLYHHLHIYLHAKSIIHRDLKSNNIFLIGDFGLA |
| Structure: | QRI____FGTVYKVAVKMLAFKNEVGVLRKTRVNILLFMGYAIVTQWCEGSSLYHHLHAYLHAKSIIHRDLKSNNIFLIGDF___ |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: QH1
Ligand Name: 1-[4-{[1-(3-{[dihydroxy(propyl)-lambda~4~-sulfanyl]amino}-2,6-difluorophenyl)-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl](methyl)amino}pyridin-1(4H)-yl]ethan-1-one
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
- Show/hide non-interacting res.
- En/disable resizing interacting res.
This ligand targets the following (sub)pockets:
| Main pockets | |
|---|---|
| Front | |
| Gate | |
| Back | |
| Subpockets | |
|---|---|
| FP-I | |
| FP-II | |
| BP-I-A | |
| BP-I-B | |
| BP-II-in | |
| BP-II-A-in | |
| BP-II-B-in | |
| BP-II-out | |
| BP-II-B | |
| BP-III | |
| BP-IV | |
| BP-V | |
Kinase-ligand interactions
■ 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 _ _ | 5 _ _ | 6 _ _ | 7 _ _ | 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 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 _ _ | 84 _ _ | 85 _ _ | |||||||||||||||
| ■▲ | ■▲ | ||||||||||||||||||
Binding affinities
Ligand not found in ChEMBL.