4YFF - chain A (model A) | TNNI3 interacting kinase
Structure information
PDB: | 4YFF |
PubMed: | 26355916 |
Release date: | 2015-09-23 |
Resolution: | 3.07 Å |
Kinase: | TNNI3K (HH498) |
Family: | MLK |
Group: | TKL |
Species: | HUMAN |
Quality Score: | 8.9 |
Missing Residues: | 0 |
Missing Atoms: | 11 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (2.6Å) |
ASP rotation (xDFG.81) : | 359° |
PHE rotation (xDFG.82) : | 20° |
Activation loop position: | -3.5Å |
αC-helix position: | 19.3Å |
G-rich loop angle: | 54.9° |
G-rich loop distance: | 16.7Å |
G-rich loop rotation: | 49.3° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I4
H-bond ligand
H-bond protein
Binding pocket sequence
Uniprot | EIIGSGSFGKVYKVAIKRYMFCREVSILCQLNPCVIQFVGAAIVTQYISGGSLFSLLHEHNLTQPIIHRDLNSHNILLVADFGES |
Structure: | EIIGSGSFGKVYKVAIKRYMFCREVSILCQLNPCVIQFVGAAIVTQYISGGSLFSLLHEHNLTQPIIHRDLNSHNILLVADFGES |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: 4CV
Ligand Name: 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
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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 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 | |||||||||||||||
■▲ |
Binding affinities
ChEMBL ID:CHEMBL3613305Bioaffinities: 3 records for 2 kinase(s)
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 |