PDB-code
| Kinase structure | |
| Kinase: | TTK |
| Family: | TTK |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2264 |
| PDB: | 6H3K |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2018-09-19 |
| PubMed: | 30199249 |
| Chain: | A |
| Orthosteric ligand: | FMW |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 52.8° (16.9Å) |
| G-rich loop rotation: | 68.2° |
| Quality Score: | 8.7 |
| Resolution: | 2.48 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 13 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front | ||||
| Pocket alignment | |
| Uniprot sequence: | KQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN-IDLNSWLKKTIHQHGIVHSDLKPANFLILIDFGIA |
| Sequence structure: | KQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN_IDLNSWLKKTIHQHGIVHSDLKPANFLILIDFGIA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3924132 |
| Bioaffinities: | 8 records for 5 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | c-Jun N-terminal kinase 1 | 7 | 7 | 7 | pIC50 | 1 |
| Homo sapiens | c-Jun N-terminal kinase 2 | 7.1 | 7.1 | 7.1 | pIC50 | 1 |
| Homo sapiens | c-Jun N-terminal kinase 3 | 6.6 | 6.6 | 6.6 | pIC50 | 1 |
| Homo sapiens | Dual specificity protein kinase TTK | 8 | 7.2 | 8.5 | pIC50 | 3 |
| Homo sapiens | Dual specificity protein kinase TTK | 10 | 10 | 10 | pKi | 1 |
| Homo sapiens | Leucine-rich repeat serine/threonine-protein kinase 2 | 7.3 | 7.3 | 7.3 | pIC50 | 1 |
Kinase-ligand interaction pattern
• 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 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
