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) :
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

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I5
H-bond ligand
H-bond protein
Binding pocket sequence
UniprotYKIADTSEGGIYLVAVKTFRAQREVSCLQSSRSHLVTFYGSFVCVTLCEQ-TLEACLDVLHLSCGYTHQDLQPQNILILADFDKS
Structure:YKIADTSEGGIYLVAVKTFRAQREVSCLQSSRSHLVTFYGSFVCVTLCEQ_TLEACLDVLHLSCGYTHQDLQPQNILILADFDKS


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: ADP
Ligand Name: ADENOSINE-5'-DIPHOSPHATE

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  • LABELS
  • KLIFS residue #
  • Amino Acid
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  • COLORS
  • Interaction types
  • KLIFS (all res.)
  • KLIFS (interacting res.)
  • None
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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

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Binding affinities
ChEMBL ID:CHEMBL14830
Bioaffinities: 2 records for 1 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensMitogen-activated protein kinase kinase kinase 74.24.25.4pKd2