5EH0 - chain A | TTK protein kinase
Structure information
PDB:5EH0
PubMed:27055065
Release date:2016-04-20
Resolution:2.18 Å
 
Kinase:TTK
Family:TTK
Group:Other
Species:HUMAN
 
Quality Score:8.9
Missing Residues:0
Missing Atoms:11
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:No (6Å)
 
 
ASP rotation (xDFG.81) :339°
PHE rotation (xDFG.82) :347°
Activation loop position:-6.4Å
αC-helix position:17.4Å
 
G-rich loop angle:55.2°
G-rich loop distance:17.3Å
G-rich loop rotation:47.2°
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I4
No H-bonds
Binding pocket sequence
UniprotKQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN-IDLNSWLKKTIHQHGIVHSDLKPANFLILIDFGIA
Structure:KQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN_IDLNSWLKKTIHQHGIVHSDLKPANFLILIDFGIA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 5NW
Ligand Name: N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine

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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 K
529
2 Q
530
3 I
531
4 G
532
5 S
533
6 G
534
7 G
535
8 S
536
9 S
537
10 K
538
11 V
539
12 F
540
13 Q
541
14 Y
550
15 A
551
16 I
552
17 K
553
18 Y
554
19 V
555
20 S
567
αC b.l IV
21 Y
568
22 R
569
23 N
570
24 E
571
25 I
572
26 A
573
27 Y
574
28 L
575
29 N
576
30 K
577
31 L
578
32 Q
579
33 D
583
34 K
584
35 I
585
36 I
586
37 R
587
38 L
588
39 Y
589
40 D
590
IV V GK hinge linker αD αE
41 Y
591
42 Y
599
43 M
600
44 V
601
45 M
602
46 E
603
47 C
604
48 G
605
49 N
606
50 _
_
51 I
607
52 D
608
53 L
609
54 N
610
55 S
611
56 W
612
57 L
613
58 K
614
59 K
615
60 T
637
αE VI c.l VII VIII x
61 I
638
62 H
639
63 Q
640
64 H
641
65 G
642
66 I
643
67 V
644
68 H
645
69 S
646
70 D
647
71 L
648
72 K
649
73 P
650
74 A
651
75 N
652
76 F
653
77 L
654
78 I
655
79 L
662
80 I
663
DFG a.l
81 D
664
82 F
665
83 G
666
84 I
667
85 A
668

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Binding affinities
ChEMBL ID:CHEMBL3809252
Bioaffinities: 8 records for 1 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensDual specificity protein kinase TTK7.46.98.1pIC506
Homo sapiensDual specificity protein kinase TTK9.39.39.4pKi2