4JG7 - chain A (model B) | Ribosomal protein S6 kinase A3 (2nd domain)
Structure information
PDB:4JG7
PubMed:23540679
Release date:2013-04-10
Resolution:3 Å
 
Kinase:RPS6KA3-b (RSK2-b)
Family:RSKb
Group:CAMK
Species:HUMAN
 
Quality Score:7.4
Missing Residues:2
Missing Atoms:18
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (3Å)
 
 
ASP rotation (xDFG.81) :343°
PHE rotation (xDFG.82) :
Activation loop position:-3.6Å
αC-helix position:18.3Å
 
G-rich loop angle:-
G-rich loop distance:-
G-rich loop rotation:-
Other models from this PDB:
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
UniprotEDIGVGSYSVCKRFAVKIIDPTEEIEILLRYGPNIITLKDVYVVTELMKGGELLDKILRYLHAQGVVHRDLKPSNILYICDFGFA
Structure:EDIGV__YSVCKRFAVKIIDPTEEIEILLRYGPNIITLKDVYVVTELMKGGELLDKILRYLHAQGVVHRDLKPSNILYICDFGFA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 1LC
Ligand Name: (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide

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  • LABELS
  • KLIFS residue #
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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 E
426
2 D
427
3 I
428
4 G
429
5 V
430
6 _
_
7 _
_
8 Y
433
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

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Binding affinities
Ligand not found in ChEMBL.