4X2J - chain A (model B) | Transforming growth factor beta receptor I
Structure information
PDB:4X2J
PubMed:25437144
Release date:2014-12-24
Resolution:1.69 Å
 
Kinase:TGFBR1 (TGFbR1)
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 (2.8Å)
 
 
ASP rotation (xDFG.81) :
PHE rotation (xDFG.82) :359°
Activation loop position:-3.4Å
αC-helix position:17.4Å
 
G-rich loop angle:51.8°
G-rich loop distance:15.7Å
G-rich loop rotation:47.7°
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 protein
I2
No H-bonds
Binding pocket sequence
UniprotESIGKGRFGEVWRVAVKIFSWFREAEIYQTVMENILGFIAAWLVSDYHEHGSLFDYLNRTQGKPAIAHRDLKSKNILVIADLGLA
Structure:ESIGKGRFGEVWRVAVKIFSWFREAEIYQTVMENILGFIAAWLVSDYHEHGSLFDYLNRTQGKPAIAHRDLKSKNILVIADLGLA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 3WN
Ligand Name: 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-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
209
2 S
210
3 I
211
4 G
212
5 K
213
6 G
214
7 R
215
8 F
216
9 G
217
10 E
218
11 V
219
12 W
220
13 R
221
14 V
229
15 A
230
16 V
231
17 K
232
18 I
233
19 F
234
20 S
241
αC b.l IV
21 W
242
22 F
243
23 R
244
24 E
245
25 A
246
26 E
247
27 I
248
28 Y
249
29 Q
250
30 T
251
31 V
252
32 M
253
33 E
257
34 N
258
35 I
259
36 L
260
37 G
261
38 F
262
39 I
263
40 A
264
IV V GK hinge linker αD αE
41 A
265
42 W
277
43 L
278
44 V
279
45 S
280
46 D
281
47 Y
282
48 H
283
49 E
284
50 H
285
51 G
286
52 S
287
53 L
288
54 F
289
55 D
290
56 Y
291
57 L
292
58 N
293
59 R
294
60 T
323
αE VI c.l VII VIII x
61 Q
324
62 G
325
63 K
326
64 P
327
65 A
328
66 I
329
67 A
330
68 H
331
69 R
332
70 D
333
71 L
334
72 K
335
73 S
336
74 K
337
75 N
338
76 I
339
77 L
340
78 V
341
79 I
349
80 A
350
DFG a.l
81 D
351
82 L
352
83 G
353
84 L
354
85 A
355

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL3353018

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