5AP1 - chain A | TTK protein kinase
Structure information
PDB:5AP1
PubMed:26202014
Release date:2015-09-23
Resolution:2.05 Å
 
Kinase:TTK
Family:TTK
Group:Other
Species:HUMAN
 
Quality Score:9.2
Missing Residues:0
Missing Atoms:8
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:No (5.9Å)
 
 
ASP rotation (xDFG.81) :342°
PHE rotation (xDFG.82) :347°
Activation loop position:-6.3Å
αC-helix position:17Å
 
G-rich loop angle:55.3°
G-rich loop distance:17.2Å
G-rich loop rotation:65°
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I10
H-bond ligand
H-bond protein
Binding pocket sequence
UniprotKQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN-IDLNSWLKKTIHQHGIVHSDLKPANFLILIDFGIA
Structure:KQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN_IDLNSWLKKTIHQHGIVHSDLKPANFLILIDFGIA


Modified residues
Residue 675 (not in pocket)
Phosphorylated threonine
Residue 676 (not in pocket)
Phosphorylated threonine
Residue 677 (not in pocket)
Phosphorylated serine
Residue 686 (not in pocket)
Phosphorylated threonine
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: O38
Ligand Name: 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile

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  • LABELS
  • KLIFS residue #
  • Amino Acid
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  • 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
Ligand not found in ChEMBL.