5AP1 - chain A | TTK protein kinase
Structure information
PDB: | 5AP1 |
PubMed: | 26202014 |
Release date: | 2015-09-23 |
Resolution: | 2.05 Å |
Kinase: | TTK |
Family: | TTK |
Group: | Other |
Species: | HUMAN |
Quality Score: | 9.2 |
Missing Residues: | 0 |
Missing Atoms: | 8 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | No (5.9Å) |
ASP rotation (xDFG.81) : | 342° |
PHE rotation (xDFG.82) : | 347° |
Activation loop position: | -6.3Å |
αC-helix position: | 17Å |
G-rich loop angle: | 55.3° |
G-rich loop distance: | 17.2Å |
G-rich loop rotation: | 65° |
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I10
H-bond ligand
H-bond protein
Binding pocket sequence
Uniprot | KQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN-IDLNSWLKKTIHQHGIVHSDLKPANFLILIDFGIA |
Structure: | KQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN_IDLNSWLKKTIHQHGIVHSDLKPANFLILIDFGIA |
Modified residues
Residue 675 (not in pocket)
Phosphorylated threonine
Residue 676 (not in pocket)
Phosphorylated threonine
Residue 677 (not in pocket)
Phosphorylated serine
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
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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 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 S 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.