5O0Y - chain A | Tousled like kinase 2
Structure information
PDB: | 5O0Y |
PubMed: | 29955062 |
Release date: | 2018-05-30 |
Resolution: | 2.86 Å |
Kinase: | TLK2 |
Family: | TLK |
Group: | Other |
Species: | HUMAN |
Quality Score: | 8 |
Missing Residues: | 0 |
Missing Atoms: | 0 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | No (6Å) |
ASP rotation (xDFG.81) : | 352° |
PHE rotation (xDFG.82) : | 16° |
Activation loop position: | -3.5Å |
αC-helix position: | 18.6Å |
G-rich loop angle: | 62.3° |
G-rich loop distance: | 18.9Å |
G-rich loop rotation: | 60.7° |
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | HLLGRGGFSEVYKVAVKIHHACREYRIHKELDPRIVKLYDYCTVLEYCEGNDLDFYLKQNEIKPPIIHYDLKPGNILLITDFGLS |
Structure: | HLLGRGGFSEVYKVAVKIHHACREYRIHKELDPRIVKLYDYCTVLEYCEGNDLDFYLKQNEIKPPIIHYDLKPGNILLITDFGLS |
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 H 466 | 2 L 467 | 3 L 468 | 4 G 469 | 5 R 470 | 6 G 471 | 7 G 472 | 8 F 473 | 9 S 474 | 10 E 475 | 11 V 476 | 12 Y 477 | 13 K 478 | 14 V 488 | 15 A 489 | 16 V 490 | 17 K 491 | 18 I 492 | 19 H 493 | 20 H 510 |
■ | ■ | ■ | ■ | ▲ | ▲ | ■ | ■ | ■▲ | |||||||||||
αC | b.l | IV | |||||||||||||||||
21 A 511 | 22 C 512 | 23 R 513 | 24 E 514 | 25 Y 515 | 26 R 516 | 27 I 517 | 28 H 518 | 29 K 519 | 30 E 520 | 31 L 521 | 32 D 522 | 33 P 524 | 34 R 525 | 35 I 526 | 36 V 527 | 37 K 528 | 38 L 529 | 39 Y 530 | 40 D 531 |
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 Y 532 | 42 C 541 | 43 T 542 | 44 V 543 | 45 L 544 | 46 E 545 | 47 Y 546 | 48 C 547 | 49 E 548 | 50 G 549 | 51 N 550 | 52 D 551 | 53 L 552 | 54 D 553 | 55 F 554 | 56 Y 555 | 57 L 556 | 58 K 557 | 59 Q 558 | 60 N 582 |
▲ | ■♦ | ■▲ | |||||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 E 583 | 62 I 584 | 63 K 585 | 64 P 586 | 65 P 587 | 66 I 588 | 67 I 589 | 68 H 590 | 69 Y 591 | 70 D 592 | 71 L 593 | 72 K 594 | 73 P 595 | 74 G 596 | 75 N 597 | 76 I 598 | 77 L 599 | 78 L 600 | 79 I 611 | 80 T 612 |
DFG | a.l | ||||||||||||||||||
81 D 613 | 82 F 614 | 83 G 615 | 84 L 616 | 85 S 617 | |||||||||||||||
Binding affinities
ChEMBL ID:CHEMBL131890Bioaffinities: No (p)Ki/(p)IC50/(p)EC50 values for kinases found (with a ChEMBL confidence ≥ 8).