PDB-code
| Kinase structure | |
| Kinase: | TNNI3K (HH498) |
| Family: | MLK |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2247 |
| PDB: | 4YFF |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2015-09-23 |
| PubMed: | 26355916 |
| Chain: | A |
| (Alternate) Model: | B |
| Orthosteric ligand: | 4CV |
 | |
| More entries for 4YFF | |||||
| 4YFF | Alternative model: | A | Chain: | A | |
| 4YFF | Alternative model: | A | Chain: | B | |
| 4YFF | Alternative model: | A | Chain: | C | |
| 4YFF | Alternative model: | A | Chain: | D | |
| 4YFF | Alternative model: | B | Chain: | B | |
| 4YFF | Alternative model: | B | Chain: | C | |
| 4YFF | Alternative model: | B | Chain: | D | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 54.9° (16.7Å) |
| G-rich loop rotation: | 49.3° |
| Quality Score: | 8.9 |
| Resolution: | 3.07 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 11 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate | BP-I-B | Cluster I4 | Ligand Yes | Protein Yes |
| Pocket alignment | |
| Uniprot sequence: | EIIGSGSFGKVYKVAIKRYMFCREVSILCQLNPCVIQFVGAAIVTQYISGGSLFSLLHEHNLTQPIIHRDLNSHNILLVADFGES |
| Sequence structure: | EIIGSGSFGKVYKVAIKRYMFCREVSILCQLNPCVIQFVGAAIVTQYISGGSLFSLLHEHNLTQPIIHRDLNSHNILLVADFGES |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3613305 |
| Bioaffinities: | 3 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase B-raf | 9.3 | 9.3 | 9.3 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase TNNI3K | 8.2 | 8.2 | 8.2 | 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 E 467 | 2 I 468 | 3 I 469 | 4 G 470 | 5 S 471 | 6 G 472 | 7 S 473 | 8 F 474 | 9 G 475 | 10 K 476 | 11 V 477 | 12 Y 478 | 13 K 479 | 14 V 487 | 15 A 488 | 16 I 489 | 17 K 490 | 18 R 491 | 19 Y 492 | 20 M 505 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 506 | 22 C 507 | 23 R 508 | 24 E 509 | 25 V 510 | 26 S 511 | 27 I 512 | 28 L 513 | 29 C 514 | 30 Q 515 | 31 L 516 | 32 N 517 | 33 P 519 | 34 C 520 | 35 V 521 | 36 I 522 | 37 Q 523 | 38 F 524 | 39 V 525 | 40 G 526 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 527 | 42 A 536 | 43 I 537 | 44 V 538 | 45 T 539 | 46 Q 540 | 47 Y 541 | 48 I 542 | 49 S 543 | 50 G 544 | 51 G 545 | 52 S 546 | 53 L 547 | 54 F 548 | 55 S 549 | 56 L 550 | 57 L 551 | 58 H 552 | 59 E 553 | 60 H 578 |
| • | •• | • | •• | ••• | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 N 579 | 62 L 580 | 63 T 581 | 64 Q 582 | 65 P 583 | 66 I 584 | 67 I 585 | 68 H 586 | 69 R 587 | 70 D 588 | 71 L 589 | 72 N 590 | 73 S 591 | 74 H 592 | 75 N 593 | 76 I 594 | 77 L 595 | 78 L 596 | 79 V 604 | 80 A 605 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 606 | 82 F 607 | 83 G 608 | 84 E 609 | 85 S 610 | |||||||||||||||
| •• | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
