3OW4 - chain B | V-akt murine thymoma viral oncogene homolog 1
Structure information
PDB:3OW4
PubMed:20971641
Release date:2010-11-10
Resolution:2.6 Å
 
Kinase:AKT1
Family:Akt
Group:AGC
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 (2.9Å)
 
 
ASP rotation (xDFG.81) :346°
PHE rotation (xDFG.82) :
Activation loop position:-4.1Å
αC-helix position:17.4Å
 
G-rich loop angle:61.8°
G-rich loop distance:19.2Å
G-rich loop rotation:50.6°
Other models from this PDB:
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I10
H-bond protein
Binding pocket sequence
UniprotKLLGKGTFGKVILYAMKILHTLTENRVLQNSRPFLTALKYSCFVMEYANGGELFFHLSRLHSEKNVVYRDLKLENLMLITDFGLC
Structure:KLLGKGTFGKVILYAMKILHTLTENRVLQNSRPFLTALKYSCFVMEYANGGELFFHLSRLHSEKNVVYRDLKLENLMLITDFGLC


Modified residues
Residue 308 (not in pocket)
Phosphorylated threonine
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: SMY
Ligand Name: (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine

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  • LABELS
  • KLIFS residue #
  • Amino Acid
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  • COLORS
  • Interaction types
  • KLIFS (all res.)
  • KLIFS (interacting 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 K
154
2 L
155
3 L
156
4 G
157
5 K
158
6 G
159
7 T
160
8 F
161
9 G
162
10 K
163
11 V
164
12 I
165
13 L
166
14 Y
176
15 A
177
16 M
178
17 K
179
18 I
180
19 L
181
20 H
194
αC b.l IV
21 T
195
22 L
196
23 T
197
24 E
198
25 N
199
26 R
200
27 V
201
28 L
202
29 Q
203
30 N
204
31 S
205
32 R
206
33 P
208
34 F
209
35 L
210
36 T
211
37 A
212
38 L
213
39 K
214
40 Y
215
IV V GK hinge linker αD αE
41 S
216
42 C
224
43 F
225
44 V
226
45 M
227
46 E
228
47 Y
229
48 A
230
49 N
231
50 G
232
51 G
233
52 E
234
53 L
235
54 F
236
55 F
237
56 H
238
57 L
239
58 S
240
59 R
241
60 L
264
αE VI c.l VII VIII x
61 H
265
62 S
266
63 E
267
64 K
268
65 N
269
66 V
270
67 V
271
68 Y
272
69 R
273
70 D
274
71 L
275
72 K
276
73 L
277
74 E
278
75 N
279
76 L
280
77 M
281
78 L
282
79 I
290
80 T
291
DFG a.l
81 D
292
82 F
293
83 G
294
84 L
295
85 C
296

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL1235979
Bioaffinities: 2 records for 1 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensSerine/threonine-protein kinase AKT5.45.47.7pIC502