4EUU - chain A (model B) | TANK-binding kinase 1
Structure information
PDB:4EUU
PubMed:22619329
Release date:2012-05-23
Resolution:1.8 Å
 
Kinase:TBK1
Family:IKK
Group:Other
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) :341°
PHE rotation (xDFG.82) :15°
Activation loop position:-3.3Å
αC-helix position:18.3Å
 
G-rich loop angle:51.5°
G-rich loop distance:15.4Å
G-rich loop rotation:47.5°
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 ligand
H-bond protein
I2
H-bond protein
I4
H-bond protein
Binding pocket sequence
UniprotDILGQGATANVFRFAIKVFVQMREFEVLKKLNKNIVKLFAIVLIMEFCPCGSLYTVLEEHLRENGIVHRDIKPGNIMRLTDFGAA
Structure:DILGQGATANVFRFAIKVFVQMREFEVLKKLNKNIVKLFAIVLIMEFCPCGSLYTVLEEHLRENGIVHRNIKPGNIMRLTDFGAA


Modified residues
Residue 172 (not in pocket)
Phosphorylated serine
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: BX7
Ligand Name: N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide

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  • LABELS
  • KLIFS residue #
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  • Interaction types
  • KLIFS (all res.)
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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 D
13
2 I
14
3 L
15
4 G
16
5 Q
17
6 G
18
7 A
19
8 T
20
9 A
21
10 N
22
11 V
23
12 F
24
13 R
25
14 F
35
15 A
36
16 I
37
17 K
38
18 V
39
19 F
40
20 V
51
αC b.l IV
21 Q
52
22 M
53
23 R
54
24 E
55
25 F
56
26 E
57
27 V
58
28 L
59
29 K
60
30 K
61
31 L
62
32 N
63
33 K
65
34 N
66
35 I
67
36 V
68
37 K
69
38 L
70
39 F
71
40 A
72
IV V GK hinge linker αD αE
41 I
73
42 V
83
43 L
84
44 I
85
45 M
86
46 E
87
47 F
88
48 C
89
49 P
90
50 C
91
51 G
92
52 S
93
53 L
94
54 Y
95
55 T
96
56 V
97
57 L
98
58 E
99
59 E
100
60 H
125
αE VI c.l VII VIII x
61 L
126
62 R
127
63 E
128
64 N
129
65 G
130
66 I
131
67 V
132
68 H
133
69 R
134
70 N
135
71 I
136
72 K
137
73 P
138
74 G
139
75 N
140
76 I
141
77 M
142
78 R
143
79 L
155
80 T
156
DFG a.l
81 D
157
82 F
158
83 G
159
84 A
160
85 A
161

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Binding affinities
ChEMBL ID:CHEMBL577784
Bioaffinities: 10 records for 5 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensInhibitor of nuclear factor kappa B kinase epsilon subunit7.87.87.8pIC501
Homo sapiensPyruvate dehydrogenase kinase isoform 17.27.27.2pIC501
Homo sapiensSerine/threonine-protein kinase TBK18.17.48.2pIC503
Homo sapiensSerine/threonine-protein kinase TBK17.46.87.7pKd3
Homo sapiensSerine/threonine-protein kinase ULK17.17.17.1pIC501
Homo sapiensSerine/threonine-protein kinase ULK26.56.56.5pIC501