4BTJ - chain B | Tau tubulin kinase 1
Structure information
PDB:4BTJ
PubMed:24039150
Release date:2013-09-25
Resolution:2.16 Å
 
Kinase:TTBK1
Family:TTBK
Group:CK1
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:Yes (2.8Å)
 
 
ASP rotation (xDFG.81) :340°
PHE rotation (xDFG.82) :358°
Activation loop position:-3.8Å
αC-helix position:17Å
 
G-rich loop angle:52.8°
G-rich loop distance:16.6Å
G-rich loop rotation:38.9°
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
I5
H-bond protein
I11
H-bond ligand
Binding pocket sequence
UniprotKKIGGGGFGEIYEVALKVEVLKMEVAVLKKLQDHVCRFIGCYVVMQLQG-RNLADLRRSAIHSVGFLHRDIKPSNFAMMLDFGLA
Structure:KKIGGGGFGEIYEVALKVEVLKMEVAVLKKLQDHVCRFIGCYVVMQLQG_RNLADLRRSAIHSVGFLHRDIKPSNFAMMLDFGLA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: ATP
Ligand Name: ADENOSINE-5'-TRIPHOSPHATE

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  • LABELS
  • KLIFS residue #
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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
62
2 K
63
3 I
64
4 G
65
5 G
66
6 G
67
7 G
68
8 F
69
9 G
70
10 E
71
11 I
72
12 Y
73
13 E
74
14 V
84
15 A
85
16 L
86
17 K
87
18 V
88
19 E
89
20 V
97
αC b.l IV
21 L
98
22 K
99
23 M
100
24 E
101
25 V
102
26 A
103
27 V
104
28 L
105
29 K
106
30 K
107
31 L
108
32 Q
109
33 D
112
34 H
113
35 V
114
36 C
115
37 R
116
38 F
117
39 I
118
40 G
119
IV V GK hinge linker αD αE
41 C
120
42 Y
128
43 V
129
44 V
130
45 M
131
46 Q
132
47 L
133
48 Q
134
49 G
135
50 _
_
51 R
136
52 N
137
53 L
138
54 A
139
55 D
140
56 L
141
57 R
142
58 R
143
59 S
144
60 A
168
αE VI c.l VII VIII x
61 I
169
62 H
170
63 S
171
64 V
172
65 G
173
66 F
174
67 L
175
68 H
176
69 R
177
70 D
178
71 I
179
72 K
180
73 P
181
74 S
182
75 N
183
76 F
184
77 A
185
78 M
186
79 M
198
80 L
199
DFG a.l
81 D
200
82 F
201
83 G
202
84 L
203
85 A
204

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL14249
Bioaffinities: 8 records for 3 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensMAP kinase-activated protein kinase 25.24.95.6pIC503
Homo sapiensMitogen-activated protein kinase kinase kinase 75.65.65.6pKd1
Homo sapiensTyrosine-protein kinase JAK25.95.95.9pKd4