4JG6 - chain A | Ribosomal protein S6 kinase A3 (2nd domain)
Structure information
PDB: | 4JG6 |
PubMed: | 23540679 |
Release date: | 2013-04-10 |
Resolution: | 2.6 Å |
Kinase: | RPS6KA3-b (RSK2-b) |
Family: | RSKb |
Group: | CAMK |
Species: | HUMAN |
Quality Score: | 6 |
Missing Residues: | 5 |
Missing Atoms: | 0 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (2.9Å) |
ASP rotation (xDFG.81) : | 337° |
PHE rotation (xDFG.82) : | 4° |
Activation loop position: | -3.7Å |
αC-helix position: | 18.1Å |
G-rich loop angle: | - |
G-rich loop distance: | - |
G-rich loop rotation: | - |
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | EDIGVGSYSVCKRFAVKIIDPTEEIEILLRYGPNIITLKDVYVVTELMKGGELLDKILRYLHAQGVVHRDLKPSNILYICDFGFA |
Structure: | EDI_____SVCKRFAVKIIDPTEEIEILLRYGPNIITLKDVYVVTELMKGGELLDKILRYLHAQGVVHRDLKPSNILYICDFGFA |
Modified residues
No modified residues identified.
Orthosteric ligand
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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.
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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 E 426 | 2 D 427 | 3 I 428 | 4 _ _ | 5 _ _ | 6 _ _ | 7 _ _ | 8 _ _ | 9 S 434 | 10 V 435 | 11 C 436 | 12 K 437 | 13 R 438 | 14 F 448 | 15 A 449 | 16 V 450 | 17 K 451 | 18 I 452 | 19 I 453 | 20 D 459 |
■ | ■ | ■ | |||||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 P 460 | 22 T 461 | 23 E 462 | 24 E 463 | 25 I 464 | 26 E 465 | 27 I 466 | 28 L 467 | 29 L 468 | 30 R 469 | 31 Y 470 | 32 G 471 | 33 P 474 | 34 N 475 | 35 I 476 | 36 I 477 | 37 T 478 | 38 L 479 | 39 K 480 | 40 D 481 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 V 482 | 42 Y 490 | 43 V 491 | 44 V 492 | 45 T 493 | 46 E 494 | 47 L 495 | 48 M 496 | 49 K 497 | 50 G 498 | 51 G 499 | 52 E 500 | 53 L 501 | 54 L 502 | 55 D 503 | 56 K 504 | 57 I 505 | 58 L 506 | 59 R 507 | 60 Y 529 |
▲ | ■ | ■▲ | |||||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L 530 | 62 H 531 | 63 A 532 | 64 Q 533 | 65 G 534 | 66 V 535 | 67 V 536 | 68 H 537 | 69 R 538 | 70 D 539 | 71 L 540 | 72 K 541 | 73 P 542 | 74 S 543 | 75 N 544 | 76 I 545 | 77 L 546 | 78 Y 547 | 79 I 559 | 80 C 560 |
■ | |||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 561 | 82 F 562 | 83 G 563 | 84 F 564 | 85 A 565 | |||||||||||||||
■ |
Binding affinities
Ligand not found in ChEMBL.