5O0Y - chain A | Tousled like kinase 2
Structure information
PDB:5O0Y
PubMed:29955062
Release date:2018-05-30
Resolution:2.86 Å
 
Kinase:TLK2
Family:TLK
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:No (6Å)
 
 
ASP rotation (xDFG.81) :352°
PHE rotation (xDFG.82) :16°
Activation loop position:-3.5Å
αC-helix position:18.6Å
 
G-rich loop angle:62.3°
G-rich loop distance:18.9Å
G-rich loop rotation:60.7°
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
UniprotHLLGRGGFSEVYKVAVKIHHACREYRIHKELDPRIVKLYDYCTVLEYCEGNDLDFYLKQNEIKPPIIHYDLKPGNILLITDFGLS
Structure:HLLGRGGFSEVYKVAVKIHHACREYRIHKELDPRIVKLYDYCTVLEYCEGNDLDFYLKQNEIKPPIIHYDLKPGNILLITDFGLS


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: AGS
Ligand Name: PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER

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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 H
466
2 L
467
3 L
468
4 G
469
5 R
470
6 G
471
7 G
472
8 F
473
9 S
474
10 E
475
11 V
476
12 Y
477
13 K
478
14 V
488
15 A
489
16 V
490
17 K
491
18 I
492
19 H
493
20 H
510
αC b.l IV
21 A
511
22 C
512
23 R
513
24 E
514
25 Y
515
26 R
516
27 I
517
28 H
518
29 K
519
30 E
520
31 L
521
32 D
522
33 P
524
34 R
525
35 I
526
36 V
527
37 K
528
38 L
529
39 Y
530
40 D
531
IV V GK hinge linker αD αE
41 Y
532
42 C
541
43 T
542
44 V
543
45 L
544
46 E
545
47 Y
546
48 C
547
49 E
548
50 G
549
51 N
550
52 D
551
53 L
552
54 D
553
55 F
554
56 Y
555
57 L
556
58 K
557
59 Q
558
60 N
582
αE VI c.l VII VIII x
61 E
583
62 I
584
63 K
585
64 P
586
65 P
587
66 I
588
67 I
589
68 H
590
69 Y
591
70 D
592
71 L
593
72 K
594
73 P
595
74 G
596
75 N
597
76 I
598
77 L
599
78 L
600
79 I
611
80 T
612
DFG a.l
81 D
613
82 F
614
83 G
615
84 L
616
85 S
617

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Binding affinities
ChEMBL ID:CHEMBL131890

Bioaffinities: No (p)Ki/(p)IC50/(p)EC50 values for kinases found (with a ChEMBL confidence ≥ 8).