4RLP - chain A | Ribosomal protein S6 kinase B1
Structure information
PDB:4RLP
PubMed:25356520
Release date:2015-01-21
Resolution:2.79 Å
 
Kinase:RPS6KB1 (p70S6K)
Family:RSK
Group:AGC
Species:HUMAN
 
Quality Score:6.1
Missing Residues:5
Missing Atoms:15
DFG conformation:in
αC-helix conformation:na
Salt bridge KIII.17 and EαC.24:NA
 
 
ASP rotation (xDFG.81) :
PHE rotation (xDFG.82) :11°
Activation loop position:-3.4Å
αC-helix position:0Å
 
G-rich loop angle:52.6°
G-rich loop distance:16.5Å
G-rich loop rotation:62.1°
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
UniprotRVLGKGGYGKVFQFAMKVLHTKAERNILEEVKPFIVDLIYAYLILEYLSGGELFMQLERHLHQKGIIYRDLKPENIMLLTDFGLC
Structure:RVLGKGGYGKVFQFAMKVL_____RNILEEVKPFIVDLIYAYLILEYLSGGELFMQLERHLHQKGIIYRDLKPENIMLLTDFGLC


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 72B
Ligand Name: [(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium

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  • LABELS
  • KLIFS residue #
  • Amino Acid
  • None
  • 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 R
95
2 V
96
3 L
97
4 G
98
5 K
99
6 G
100
7 G
101
8 Y
102
9 G
103
10 K
104
11 V
105
12 F
106
13 Q
107
14 F
120
15 A
121
16 M
122
17 K
123
18 V
124
19 L
125
20 _
_
αC b.l IV
21 _
_
22 _
_
23 _
_
24 _
_
25 R
144
26 N
145
27 I
146
28 L
147
29 E
148
30 E
149
31 V
150
32 K
151
33 P
153
34 F
154
35 I
155
36 V
156
37 D
157
38 L
158
39 I
159
40 Y
160
IV V GK hinge linker αD αE
41 A
161
42 Y
169
43 L
170
44 I
171
45 L
172
46 E
173
47 Y
174
48 L
175
49 S
176
50 G
177
51 G
178
52 E
179
53 L
180
54 F
181
55 M
182
56 Q
183
57 L
184
58 E
185
59 R
186
60 H
208
αE VI c.l VII VIII x
61 L
209
62 H
210
63 Q
211
64 K
212
65 G
213
66 I
214
67 I
215
68 Y
216
69 R
217
70 D
218
71 L
219
72 K
220
73 P
221
74 E
222
75 N
223
76 I
224
77 M
225
78 L
226
79 L
234
80 T
235
DFG a.l
81 D
236
82 F
237
83 G
238
84 L
239
85 C
240

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Binding affinities
Ligand not found in ChEMBL.