5AP3 - chain A | TTK protein kinase
Structure information
PDB:5AP3
PubMed:26202014
Release date:2015-09-23
Resolution:2.7 Å
 
Kinase:TTK
Family:TTK
Group:Other
Species:HUMAN
 
Quality Score:8.2
Missing Residues:0
Missing Atoms:18
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:No (6.4Å)
 
 
ASP rotation (xDFG.81) :338°
PHE rotation (xDFG.82) :338°
Activation loop position:-6.4Å
αC-helix position:17.5Å
 
G-rich loop angle:57.3°
G-rich loop distance:17.8Å
G-rich loop rotation:59.2°
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
UniprotKQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN-IDLNSWLKKTIHQHGIVHSDLKPANFLILIDFGIA
Structure:KQIGSGGSSKVFQYAIKYVSYRNEIAYLNKLQDKIIRLYDYYMVMECGN_IDLNGWLKKTIHQHGIVHSDLKPANFLILIDFGIA


Modified residues
Residue 686 (not in pocket)
Phosphorylated threonine
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: AU5
Ligand Name: 9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)OXY]-PHENYL]AMINO]-7-METHYL-7,9-DIHYDRO-8H-PURIN-8-ONE

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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 G
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:CHEMBL2140523
Bioaffinities: 6 records for 2 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensDual specificity protein kinase TTK7.56.18.2pIC505
Homo sapiensSerine/threonine-protein kinase Aurora-A4.74.74.7pIC501