3SOC - chain A (model A) | Activin A receptor type IIA
Structure information
PDB:3SOC
PubMed:-
Release date:2011-07-20
Resolution:1.95 Å
 
Kinase:ACVR2A (ACTR2)
Family:STKR
Group:TKL
Species:HUMAN
 
Quality Score:9.4
Missing Residues:0
Missing Atoms:6
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (2.7Å)
 
 
ASP rotation (xDFG.81) :354°
PHE rotation (xDFG.82) :13°
Activation loop position:-3.2Å
αC-helix position:17.2Å
 
G-rich loop angle:50.7°
G-rich loop distance:15.4Å
G-rich loop rotation:85.9°
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 ligand
H-bond protein
I5
H-bond ligand
H-bond protein
Binding pocket sequence
UniprotEVKARGRFGCVWKVAVKIFSWQNEYEVYSLPGENILQFIGAWLITAFHEKGSLSDFLKADGHKPAISHRDIKSKNVLLIADFGLA
Structure:EVKARGRFGCVWKVAVKIFSWQNEYEVYSLPGENILQFIGAWLITAFHEKGSLSDFLKADGHKPAISHRDIKSKNVLLIADFGLA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: GVD
Ligand Name: [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE

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  • LABELS
  • KLIFS residue #
  • Amino Acid
  • None
  • COLORS
  • Interaction types
  • KLIFS (all res.)
  • KLIFS (interacting res.)
  • None
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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 E
196
2 V
197
3 K
198
4 A
199
5 R
200
6 G
201
7 R
202
8 F
203
9 G
204
10 C
205
11 V
206
12 W
207
13 K
208
14 V
216
15 A
217
16 V
218
17 K
219
18 I
220
19 F
221
20 S
228
αC b.l IV
21 W
229
22 Q
230
23 N
231
24 E
232
25 Y
233
26 E
234
27 V
235
28 Y
236
29 S
237
30 L
238
31 P
239
32 G
240
33 E
244
34 N
245
35 I
246
36 L
247
37 Q
248
38 F
249
39 I
250
40 G
251
IV V GK hinge linker αD αE
41 A
252
42 W
264
43 L
265
44 I
266
45 T
267
46 A
268
47 F
269
48 H
270
49 E
271
50 K
272
51 G
273
52 S
274
53 L
275
54 S
276
55 D
277
56 F
278
57 L
279
58 K
280
59 A
281
60 D
312
αE VI c.l VII VIII x
61 G
313
62 H
314
63 K
315
64 P
316
65 A
317
66 I
318
67 S
319
68 H
320
69 R
321
70 D
322
71 I
323
72 K
324
73 S
325
74 K
326
75 N
327
76 V
328
77 L
329
78 L
330
79 I
338
80 A
339
DFG a.l
81 D
340
82 F
341
83 G
342
84 L
343
85 A
344

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Binding affinities
Ligand not found in ChEMBL.