7N5O - chain A (model A) | Bruton tyrosine kinase
Structure information
| PDB: | 7N5O |
| PubMed: | 34448571 |
| Release date: | 2021-09-08 |
| Resolution: | 1.25 Å |
| Kinase: | BTK |
| Family: | Tec |
| Group: | TK |
| Species: | HUMAN |
| Quality Score: | 8 |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| DFG conformation: | in |
| αC-helix conformation: | out |
| Salt bridge KIII.17 and EαC.24: | No (15.2Å) |
| ASP rotation (xDFG.81) : | 320° |
| PHE rotation (xDFG.82) : | 316° |
| Activation loop position: | -4.9Å |
| αC-helix position: | 20.6Å |
| G-rich loop angle: | 57.9° |
| G-rich loop distance: | 16.9Å |
| G-rich loop rotation: | 70.7° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I3
H-bond protein
I5
H-bond protein
I6
H-bond ligand
Binding pocket sequence
| Uniprot | KELGTGQFGVVKYVAIKMIEFIEEAKVMMNLSEKLVQLYGVFIITEYMANGCLLNYLREYLESKQFLHRDLAARNCLVVSDFGLS |
| Structure: | KELGTGQFGVVKYVAIKMIEFIEEAKVMMNLSEKLVQLYGVFIITEYMANGCLLNYLREYLESKQFLHRDLAARNCLVVSDFGLS |
Modified residues
No modified residues identified.
Orthosteric ligand
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
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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 K 406 | 2 E 407 | 3 L 408 | 4 G 409 | 5 T 410 | 6 G 411 | 7 Q 412 | 8 F 413 | 9 G 414 | 10 V 415 | 11 V 416 | 12 K 417 | 13 Y 418 | 14 V 427 | 15 A 428 | 16 I 429 | 17 K 430 | 18 M 431 | 19 I 432 | 20 E 441 |
| ■ | ■ | ||||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 442 | 22 I 443 | 23 E 444 | 24 E 445 | 25 A 446 | 26 K 447 | 27 V 448 | 28 M 449 | 29 M 450 | 30 N 451 | 31 L 452 | 32 S 453 | 33 E 455 | 34 K 456 | 35 L 457 | 36 V 458 | 37 Q 459 | 38 L 460 | 39 Y 461 | 40 G 462 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 463 | 42 F 471 | 43 I 472 | 44 I 473 | 45 T 474 | 46 E 475 | 47 Y 476 | 48 M 477 | 49 A 478 | 50 N 479 | 51 G 480 | 52 C 481 | 53 L 482 | 54 L 483 | 55 N 484 | 56 Y 485 | 57 L 486 | 58 R 487 | 59 E 488 | 60 Y 511 |
| ▲ | ▲ | ■▲▲ | ■ | ■ | ■ | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 512 | 62 E 513 | 63 S 514 | 64 K 515 | 65 Q 516 | 66 F 517 | 67 L 518 | 68 H 519 | 69 R 520 | 70 D 521 | 71 L 522 | 72 A 523 | 73 A 524 | 74 R 525 | 75 N 526 | 76 C 527 | 77 L 528 | 78 V 529 | 79 V 537 | 80 S 538 |
| ■ | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 539 | 82 F 540 | 83 G 541 | 84 L 542 | 85 S 543 | |||||||||||||||
Binding affinities
Ligand not found in ChEMBL.