6HXF - chain B (model B) | Serine/threonine kinase 10
Structure information
PDB:6HXF
PubMed:-
Release date:2018-10-31
Resolution:2.09 Å
 
Kinase:STK10 (LOK)
Family:STE20
Group:STE
Species:HUMAN
 
Quality Score:9.5
Missing Residues:0
Missing Atoms:5
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (2.6Å)
 
 
ASP rotation (xDFG.81) :349°
PHE rotation (xDFG.82) :16°
Activation loop position:-3.4Å
αC-helix position:18.5Å
 
G-rich loop angle:61.9°
G-rich loop distance:18.8Å
G-rich loop rotation:46.7°
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
I4
H-bond protein
I5
H-bond ligand
H-bond protein
Binding pocket sequence
UniprotGELGDGAFGKVYKAAAKVIDYIVEIEILATCDPYIVKLLGAWIMIEFCPGGAVDAIMLEFLHSKRIIHRDLKAGNVLMLADFGVS
Structure:GELGDGAFGKVYKAAAKVIDYIVEIEILATCDPYIVKLLGAWIMIEFCPGGAVDAIMLEFLHSKRIIHRDLKAGNVLMLADFGVS


Modified residues
Residue 185 (not in pocket)
Phosphorylated threonine
Residue 191 (not in pocket)
Phosphorylated serine
Residue 208 (not in pocket)
Phosphorylated threonine
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: R70
Ligand Name: 3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione

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  • 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 G
40
2 E
41
3 L
42
4 G
43
5 D
44
6 G
45
7 A
46
8 F
47
9 G
48
10 K
49
11 V
50
12 Y
51
13 K
52
14 A
62
15 A
63
16 A
64
17 K
65
18 V
66
19 I
67
20 D
77
αC b.l IV
21 Y
78
22 I
79
23 V
80
24 E
81
25 I
82
26 E
83
27 I
84
28 L
85
29 A
86
30 T
87
31 C
88
32 D
89
33 P
91
34 Y
92
35 I
93
36 V
94
37 K
95
38 L
96
39 L
97
40 G
98
IV V GK hinge linker αD αE
41 A
99
42 W
107
43 I
108
44 M
109
45 I
110
46 E
111
47 F
112
48 C
113
49 P
114
50 G
115
51 G
116
52 A
117
53 V
118
54 D
119
55 A
120
56 I
121
57 M
122
58 L
123
59 E
124
60 F
147
αE VI c.l VII VIII x
61 L
148
62 H
149
63 S
150
64 K
151
65 R
152
66 I
153
67 I
154
68 H
155
69 R
156
70 D
157
71 L
158
72 K
159
73 A
160
74 G
161
75 N
162
76 V
163
77 L
164
78 M
165
79 L
173
80 A
174
DFG a.l
81 D
175
82 F
176
83 G
177
84 V
178
85 S
179

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Binding affinities
Ligand not found in ChEMBL.