6CZ3 - chain A (model A) | Protein tyrosine kinase 6
Structure information
PDB:6CZ3
PubMed:29879184
Release date:2018-06-20
Resolution:1.8 Å
 
Kinase:PTK6 (BRK)
Family:Src
Group:TK
Species:HUMAN
 
Quality Score:8
Missing Residues:0
Missing Atoms:0
DFG conformation:in
αC-helix conformation:out
Salt bridge KIII.17 and EαC.24:No (12.6Å)
 
 
ASP rotation (xDFG.81) :318°
PHE rotation (xDFG.82) :318°
Activation loop position:-4.9Å
αC-helix position:21.1Å
 
G-rich loop angle:49.1°
G-rich loop distance:14.5Å
G-rich loop rotation:67°
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
I3
H-bond protein
I4
No H-bonds
I5
H-bond protein
Binding pocket sequence
UniprotRKLGSGYFGEVFEVAIKVIMLQSEIQAMKKLRKHILALYAVYIITELMAKGSLLELLRDYLESQNYIHRDLAARNILVVGDFGLA
Structure:RKLGSGYFGEVFEVAIKVIMLQSEIQAMKKLRKHILALYAVYIITELMAKGSLLELLRDYLESQNYIHRDLAARNILVVGDFGLA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: FLJ
Ligand Name: (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone

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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 R
195
2 K
196
3 L
197
4 G
198
5 S
199
6 G
200
7 Y
201
8 F
202
9 G
203
10 E
204
11 V
205
12 F
206
13 E
207
14 V
216
15 A
217
16 I
218
17 K
219
18 V
220
19 I
221
20 M
231
αC b.l IV
21 L
232
22 Q
233
23 S
234
24 E
235
25 I
236
26 Q
237
27 A
238
28 M
239
29 K
240
30 K
241
31 L
242
32 R
243
33 K
245
34 H
246
35 I
247
36 L
248
37 A
249
38 L
250
39 Y
251
40 A
252
IV V GK hinge linker αD αE
41 V
253
42 Y
261
43 I
262
44 I
263
45 T
264
46 E
265
47 L
266
48 M
267
49 A
268
50 K
269
51 G
270
52 S
271
53 L
272
54 L
273
55 E
274
56 L
275
57 L
276
58 R
277
59 D
278
60 Y
302
αE VI c.l VII VIII x
61 L
303
62 E
304
63 S
305
64 Q
306
65 N
307
66 Y
308
67 I
309
68 H
310
69 R
311
70 D
312
71 L
313
72 A
314
73 A
315
74 R
316
75 N
317
76 I
318
77 L
319
78 V
320
79 V
328
80 G
329
DFG a.l
81 D
330
82 F
331
83 G
332
84 L
333
85 A
334

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Binding affinities
ChEMBL ID:CHEMBL1836855
Bioaffinities: 1 record for 1 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensTyrosine-protein kinase BRK7.27.27.2pIC501