6GIN - chain A (model B) | Activin A receptor type I
Structure information
PDB:6GIN
PubMed:30085668
Release date:2018-05-23
Resolution:2.2 Å
 
Kinase:ACVR1 (ALK2)
Family:STKR
Group:TKL
Species:HUMAN
 
Quality Score:8.8
Missing Residues:0
Missing Atoms:12
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:No (4.9Å)
 
 
ASP rotation (xDFG.81) :350°
PHE rotation (xDFG.82) :
Activation loop position:-3.7Å
αC-helix position:17.4Å
 
G-rich loop angle:52.1°
G-rich loop distance:16.2Å
G-rich loop rotation:46.2°
Other models from this PDB:
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I2
H-bond protein
I5
H-bond protein
I10
H-bond ligand
H-bond protein
Binding pocket sequence
UniprotECVGKGRYGEVWRVAVKIFSWFRETELYNTVMENILGFIASWLITHYHEMGSLYDYLQLTQGKPAIAHRDLKSKNILVIADLGLA
Structure:ECVGKGRYGEVWRVAVKIFSWFRETELYNTVMENILGFIASWLITHYHEMGSLYDYLQLTQGKPAIAHRDLKSKNILVIADLGLA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: IR2
Ligand Name: 3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one

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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
212
2 C
213
3 V
214
4 G
215
5 K
216
6 G
217
7 R
218
8 Y
219
9 G
220
10 E
221
11 V
222
12 W
223
13 R
224
14 V
232
15 A
233
16 V
234
17 K
235
18 I
236
19 F
237
20 S
244
αC b.l IV
21 W
245
22 F
246
23 R
247
24 E
248
25 T
249
26 E
250
27 L
251
28 Y
252
29 N
253
30 T
254
31 V
255
32 M
256
33 E
260
34 N
261
35 I
262
36 L
263
37 G
264
38 F
265
39 I
266
40 A
267
IV V GK hinge linker αD αE
41 S
268
42 W
280
43 L
281
44 I
282
45 T
283
46 H
284
47 Y
285
48 H
286
49 E
287
50 M
288
51 G
289
52 S
290
53 L
291
54 Y
292
55 D
293
56 Y
294
57 L
295
58 Q
296
59 L
297
60 T
326
αE VI c.l VII VIII x
61 Q
327
62 G
328
63 K
329
64 P
330
65 A
331
66 I
332
67 A
333
68 H
334
69 R
335
70 D
336
71 L
337
72 K
338
73 S
339
74 K
340
75 N
341
76 I
342
77 L
343
78 V
344
79 I
352
80 A
353
DFG a.l
81 D
354
82 L
355
83 G
356
84 L
357
85 A
358

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL4244382
Bioaffinities: 10 records for 9 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensActivin receptor type-17.57.57.5pIC501
Homo sapiensActivin receptor type-16.56.56.5pKd1
Homo sapiensActivin receptor type-1B555pKd1
Homo sapiensBone morphogenetic protein receptor type-1A6.26.26.2pKd1
Homo sapiensBone morphogenetic protein receptor type-1B777pKd1
Homo sapiensPlatelet-derived growth factor receptor alpha7.47.47.4pKd1
Homo sapiensPlatelet-derived growth factor receptor beta6.66.66.6pKd1
Homo sapiensSerine/threonine-protein kinase receptor R36.46.46.4pKd1
Homo sapiensStem cell growth factor receptor7.37.37.3pKd1
Homo sapiensTGF-beta receptor type I4.74.74.7pKd1