4OAU - chain C | Ribonuclease L
Structure information
PDB: | 4OAU |
PubMed: | 24578532 |
Release date: | 2014-03-12 |
Resolution: | 2.6 Å |
Kinase: | RNASEL (RNAseL) |
Family: | Other-Unique |
Group: | Other |
Species: | HUMAN |
Quality Score: | 8 |
Missing Residues: | 0 |
Missing Atoms: | 0 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (2.6Å) |
ASP rotation (xDFG.81) : | 336° |
PHE rotation (xDFG.82) : | 1° |
Activation loop position: | -3.2Å |
αC-helix position: | 16.9Å |
G-rich loop angle: | 61.6° |
G-rich loop distance: | 18.2Å |
G-rich loop rotation: | 83.1° |
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I5
H-bond ligand
H-bond protein
Binding pocket sequence
Uniprot | YKIADTSEGGIYLVAVKTFRAQREVSCLQSSRSHLVTFYGSFVCVTLCEQ-TLEACLDVLHLSCGYTHQDLQPQNILILADFDKS |
Structure: | YKIADTSEGGIYLVAVKTFRAQREVSCLQSSRSHLVTFYGSFVCVTLCEQ_TLEACLDVLHLSCGYTHQDLQPQNILILADFDKS |
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
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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 Y 369 | 2 K 370 | 3 I 371 | 4 A 372 | 5 D 373 | 6 T 374 | 7 S 375 | 8 E 376 | 9 G 377 | 10 G 378 | 11 I 379 | 12 Y 380 | 13 L 381 | 14 V 389 | 15 A 390 | 16 V 391 | 17 K 392 | 18 T 393 | 19 F 394 | 20 R 400 |
■ | ■ | ■ | ■ | ▲● | |||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 A 401 | 22 Q 402 | 23 R 403 | 24 E 404 | 25 V 405 | 26 S 406 | 27 C 407 | 28 L 408 | 29 Q 409 | 30 S 410 | 31 S 411 | 32 R 412 | 33 S 415 | 34 H 416 | 35 L 417 | 36 V 418 | 37 T 419 | 38 F 420 | 39 Y 421 | 40 G 422 |
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 S 423 | 42 F 431 | 43 V 432 | 44 C 433 | 45 V 434 | 46 T 435 | 47 L 436 | 48 C 437 | 49 E 438 | 50 Q 439 | 51 _ _ | 52 T 440 | 53 L 441 | 54 E 442 | 55 A 443 | 56 C 444 | 57 L 445 | 58 D 446 | 59 V 447 | 60 L 475 |
▲ | ■ | ■▲ | ■ | ||||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 H 476 | 62 L 477 | 63 S 478 | 64 C 479 | 65 G 480 | 66 Y 481 | 67 T 482 | 68 H 483 | 69 Q 484 | 70 D 485 | 71 L 486 | 72 Q 487 | 73 P 488 | 74 Q 489 | 75 N 490 | 76 I 491 | 77 L 492 | 78 I 493 | 79 L 501 | 80 A 502 |
▲ | ■ | ||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 503 | 82 F 504 | 83 D 505 | 84 K 506 | 85 S 507 | |||||||||||||||
Binding affinities
ChEMBL ID:CHEMBL14830Bioaffinities: 2 records for 1 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 4.2 | 4.2 | 5.4 | pKd | 2 |