5AP4 - chain A | TTK protein kinase
Structure information
PDB: | 5AP4 |
PubMed: | 26202014 |
Release date: | 2015-09-23 |
Resolution: | 2.85 Å |
Kinase: | TTK |
Family: | TTK |
Group: | Other |
Species: | HUMAN |
Quality Score: | 8.5 |
Missing Residues: | 0 |
Missing Atoms: | 15 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | No (5Å) |
ASP rotation (xDFG.81) : | 347° |
PHE rotation (xDFG.82) : | 345° |
Activation loop position: | -6.4Å |
αC-helix position: | 17.3Å |
G-rich loop angle: | 56.3° |
G-rich loop distance: | 17.4Å |
G-rich loop rotation: | 71° |
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | KQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN-IDLNSWLKKTIHQHGIVHSDLKPANFLILIDFGIA |
Structure: | KQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN_IDLNGWLKKTIHQHGIVHSDLKPANFLILIDFGIA |
Modified residues
Residue 686 (not in pocket)
Phosphorylated threonine
Orthosteric ligand
Ligand HET-code: O38
Ligand Name: 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile
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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 K 529 | 2 Q 530 | 3 I 531 | 4 G 532 | 5 S 533 | 6 G 534 | 7 G 535 | 8 S 536 | 9 S 537 | 10 K 538 | 11 V 539 | 12 F 540 | 13 Q 541 | 14 Y 550 | 15 A 551 | 16 I 552 | 17 K 553 | 18 Y 554 | 19 V 555 | 20 S 567 |
■ | ■ | ■ | ■ | ■ | |||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 Y 568 | 22 R 569 | 23 N 570 | 24 E 571 | 25 I 572 | 26 A 573 | 27 Y 574 | 28 L 575 | 29 N 576 | 30 K 577 | 31 L 578 | 32 Q 579 | 33 D 583 | 34 K 584 | 35 I 585 | 36 I 586 | 37 R 587 | 38 L 588 | 39 Y 589 | 40 D 590 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 Y 591 | 42 Y 599 | 43 M 600 | 44 V 601 | 45 M 602 | 46 E 603 | 47 C 604 | 48 G 605 | 49 N 606 | 50 _ _ | 51 I 607 | 52 D 608 | 53 L 609 | 54 N 610 | 55 G 611 | 56 W 612 | 57 L 613 | 58 K 614 | 59 K 615 | 60 T 637 |
■ | ■▲ | ■ | ■ | ■ | ■ | ||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 I 638 | 62 H 639 | 63 Q 640 | 64 H 641 | 65 G 642 | 66 I 643 | 67 V 644 | 68 H 645 | 69 S 646 | 70 D 647 | 71 L 648 | 72 K 649 | 73 P 650 | 74 A 651 | 75 N 652 | 76 F 653 | 77 L 654 | 78 I 655 | 79 L 662 | 80 I 663 |
■ | ■ | ||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 664 | 82 F 665 | 83 G 666 | 84 I 667 | 85 A 668 | |||||||||||||||
Binding affinities
Ligand not found in ChEMBL.