2QLU - chain A | Activin A receptor type IIB
Structure information
PDB:2QLU
PubMed:17893364
Release date:2007-11-20
Resolution:2 Å
 
Kinase:ACVR2B (ACTR2B)
Family:STKR
Group:TKL
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 (3.5Å)
 
 
ASP rotation (xDFG.81) :353°
PHE rotation (xDFG.82) :
Activation loop position:-3.2Å
αC-helix position:17.5Å
 
G-rich loop angle:49.5°
G-rich loop distance:14.6Å
G-rich loop rotation:52.6°
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I3
H-bond protein
I5
H-bond protein
Binding pocket sequence
UniprotEIKARGRFGCVWKVAVKIFSWQSEREIFSTPGENLLQFIAAWLITAFHDKGSLTDYLKGEGHKPSIAHRDFKSKNVLLLADFGLA
Structure:EIKARGRFGCVWKVAVKIFSWQSEREIFSTPGENLLQFIAAWLITAFHDKGSLTDYLKGEGHKPSIAHRDFKSKNVLLLADFGLA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: ADE
Ligand Name: ADENINE

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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 E
194
2 I
195
3 K
196
4 A
197
5 R
198
6 G
199
7 R
200
8 F
201
9 G
202
10 C
203
11 V
204
12 W
205
13 K
206
14 V
214
15 A
215
16 V
216
17 K
217
18 I
218
19 F
219
20 S
226
αC b.l IV
21 W
227
22 Q
228
23 S
229
24 E
230
25 R
231
26 E
232
27 I
233
28 F
234
29 S
235
30 T
236
31 P
237
32 G
238
33 E
242
34 N
243
35 L
244
36 L
245
37 Q
246
38 F
247
39 I
248
40 A
249
IV V GK hinge linker αD αE
41 A
250
42 W
262
43 L
263
44 I
264
45 T
265
46 A
266
47 F
267
48 H
268
49 D
269
50 K
270
51 G
271
52 S
272
53 L
273
54 T
274
55 D
275
56 Y
276
57 L
277
58 K
278
59 G
279
60 E
311
αE VI c.l VII VIII x
61 G
312
62 H
313
63 K
314
64 P
315
65 S
316
66 I
317
67 A
318
68 H
319
69 R
320
70 D
321
71 F
322
72 K
323
73 S
324
74 K
325
75 N
326
76 V
327
77 L
328
78 L
329
79 L
337
80 A
338
DFG a.l
81 D
339
82 F
340
83 G
341
84 L
342
85 A
343

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL226345

Bioaffinities: No (p)Ki/(p)IC50/(p)EC50 values for kinases found (with a ChEMBL confidence ≥ 8).