6U0K - chain A (model B) | Tau tubulin kinase 2
Structure information
PDB:6U0K
PubMed:-
Release date:2020-03-11
Resolution:1.74 Å
 
Kinase:TTBK2
Family:TTBK
Group:CK1
Species:HUMAN
 
Quality Score:9.2
Missing Residues:1
Missing Atoms:4
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (2.7Å)
 
 
ASP rotation (xDFG.81) :347°
PHE rotation (xDFG.82) :357°
Activation loop position:-3.9Å
αC-helix position:17.3Å
 
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:
I1
H-bond protein
I3
H-bond protein
I10
H-bond protein
Binding pocket sequence
UniprotRKIGGGGFGEIYDVALKVEVLKMEVAVLKKLQDHVCRFIGCYVVMQLQG-RNLADLRRSSIHSVGFLHRDIKPSNFAMMLDFGLA
Structure:RKIGG_GFGEIYDVALKVEVLKMEVAVLKKLQDHVCRFIGCYVVMQLQG_RNLADLRRSSIHSVGFLHRDIKPSNFAMMLDFGLA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: DTQ
Ligand Name: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE

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  • LABELS
  • KLIFS residue #
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  • COLORS
  • Interaction types
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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 R
25
2 K
26
3 I
27
4 G
28
5 G
29
6 _
_
7 G
31
8 F
32
9 G
33
10 E
34
11 I
35
12 Y
36
13 D
37
14 V
47
15 A
48
16 L
49
17 K
50
18 V
51
19 E
52
20 V
60
αC b.l IV
21 L
61
22 K
62
23 M
63
24 E
64
25 V
65
26 A
66
27 V
67
28 L
68
29 K
69
30 K
70
31 L
71
32 Q
72
33 D
75
34 H
76
35 V
77
36 C
78
37 R
79
38 F
80
39 I
81
40 G
82
IV V GK hinge linker αD αE
41 C
83
42 Y
91
43 V
92
44 V
93
45 M
94
46 Q
95
47 L
96
48 Q
97
49 G
98
50 _
_
51 R
99
52 N
100
53 L
101
54 A
102
55 D
103
56 L
104
57 R
105
58 R
106
59 S
107
60 S
131
αE VI c.l VII VIII x
61 I
132
62 H
133
63 S
134
64 V
135
65 G
136
66 F
137
67 L
138
68 H
139
69 R
140
70 D
141
71 I
142
72 K
143
73 P
144
74 S
145
75 N
146
76 F
147
77 A
148
78 M
149
79 M
161
80 L
162
DFG a.l
81 D
163
82 F
164
83 G
165
84 L
166
85 A
167

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Binding affinities
ChEMBL ID:CHEMBL127907
Bioaffinities: 14 records for 7 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensCyclin-dependent kinase 2666pIC501
Homo sapiensEphrin type-B receptor 25.95.95.9pIC501
Homo sapiensEphrin type-B receptor 25.65.65.6pKd1
Homo sapiensFibroblast growth factor receptor 1555pIC501
Homo sapiensTau-tubulin kinase 16.66.66.6pKd1
Homo sapiensTyrosine-protein kinase receptor RET8.48.48.4pIC501
Homo sapiensVascular endothelial growth factor receptor 16.76.76.7pIC502
Homo sapiensVascular endothelial growth factor receptor 27.36.17.3pIC506