3QRJ - chain B (model B) | ABL proto-oncogene 1, non-receptor tyrosine kinase
Structure information
PDB:3QRJ
PubMed:21481795
Release date:2011-06-01
Resolution:1.82 Å
 
Kinase:ABL1
Family:Abl
Group:TK
Species:HUMAN
 
Quality Score:8.3
Missing Residues:0
Missing Atoms:17
DFG conformation:out
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (2.8Å)
 
 
ASP rotation (xDFG.81) :189°
PHE rotation (xDFG.82) :189°
Activation loop position:2.3Å
αC-helix position:18.3Å
 
G-rich loop angle:58.6°
G-rich loop distance:17.8Å
G-rich loop rotation:3.6°
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
O2
H-bond ligand
Binding pocket sequence
UniprotHKLGGGQYGEVYEVAVKTLEFLKEAAVMKEIKPNLVQLLGVYIITEFMTYGNLLDYLREYLEKKNFIHRDLAARNCLVVADFGLS
Structure:HKLGGGQYGEVYEVAVKTLEFLKEAAVMKEIKPNLVQLLGVYIIIEFMTYGNLLDYLREYLEKKNFIHRDLAARNCLVVADFGLS


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 919
Ligand Name: 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

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  • LABELS
  • KLIFS residue #
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  • COLORS
  • Interaction types
  • KLIFS (all res.)
  • KLIFS (interacting res.)
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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 H
246
2 K
247
3 L
248
4 G
249
5 G
250
6 G
251
7 Q
252
8 Y
253
9 G
254
10 E
255
11 V
256
12 Y
257
13 E
258
14 V
268
15 A
269
16 V
270
17 K
271
18 T
272
19 L
273
20 E
282
αC b.l IV
21 F
283
22 L
284
23 K
285
24 E
286
25 A
287
26 A
288
27 V
289
28 M
290
29 K
291
30 E
292
31 I
293
32 K
294
33 P
296
34 N
297
35 L
298
36 V
299
37 Q
300
38 L
301
39 L
302
40 G
303
IV V GK hinge linker αD αE
41 V
304
42 Y
312
43 I
313
44 I
314
45 I
315
46 E
316
47 F
317
48 M
318
49 T
319
50 Y
320
51 G
321
52 N
322
53 L
323
54 L
324
55 D
325
56 Y
326
57 L
327
58 R
328
59 E
329
60 Y
353
αE VI c.l VII VIII x
61 L
354
62 E
355
63 K
356
64 K
357
65 N
358
66 F
359
67 I
360
68 H
361
69 R
362
70 D
363
71 L
364
72 A
365
73 A
366
74 R
367
75 N
368
76 C
369
77 L
370
78 V
371
79 V
379
80 A
380
DFG a.l
81 D
381
82 F
382
83 G
383
84 L
384
85 S
385

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL1738757
Bioaffinities: 68 records for 63 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensBreakpoint cluster region protein6.46.46.4pKd2
Homo sapiensc-Jun N-terminal kinase 14.64.64.6pKd1
Homo sapiensc-Jun N-terminal kinase 2666pKd1
Homo sapiensc-Jun N-terminal kinase 37.17.17.1pKd1
Homo sapiensCyclin-dependent kinase 1666pKd1
Homo sapiensCyclin-dependent kinase 26.76.76.7pKd1
Homo sapiensCyclin-dependent kinase 35.65.65.6pKd1
Homo sapiensCyclin-dependent kinase 45.85.85.8pKd1
Homo sapiensCyclin-dependent kinase 55.85.85.8pKd1
Homo sapiensDiscoidin domain-containing receptor 26.16.16.1pKd1
Homo sapiensDual specificity protein kinase CLK45.65.65.6pKd1
Homo sapiensDual specificity testis-specific protein kinase 28.78.78.7pKd1
Homo sapiensDual specificty protein kinase CLK15.75.75.7pKd1
Homo sapiensEpithelial discoidin domain-containing receptor 16.66.66.6pKd1
Homo sapiensEukaryotic translation initiation factor 2-alpha kinase 16.26.26.2pKd1
Homo sapiensHepatocyte growth factor receptor6.96.96.9pKd1
Homo sapiensInterleukin-1 receptor-associated kinase 15.65.65.6pKd1
Homo sapiensInterleukin-1 receptor-associated kinase 44.64.64.6pKd1
Homo sapiensLIM domain kinase 16.36.36.3pKd1
Homo sapiensLIM domain kinase 25.55.55.5pKd1
Homo sapiensMacrophage-stimulating protein receptor6.16.16.1pKd1
Homo sapiensMAP kinase-activated protein kinase 25.35.35.3pKd1
Homo sapiensMAP kinase p38 alpha5.65.65.6pKd1
Homo sapiensMitogen-activated protein kinase 156.66.66.6pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 115.55.55.5pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 16.36.36.3pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 2666pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 45.65.65.6pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 55.45.45.4pKd1
Homo sapiensMixed lineage kinase 76.46.46.4pKd1
Homo sapiensMyosin light chain kinase, smooth muscle5.75.75.7pKd1
Homo sapiensNerve growth factor receptor Trk-A6.66.66.6pKd1
Homo sapiensNon-receptor tyrosine-protein kinase TNK17.37.37.3pKd1
Homo sapiensProtein tyrosine kinase 2 beta555pKd1
Homo sapiensReceptor-interacting serine/threonine-protein kinase 35.95.95.9pKd1
Homo sapiensRibosomal protein S6 kinase alpha 44.94.94.9pKd2
Homo sapiensSerine/threonine-protein kinase A-Raf4.54.54.5pKd1
Homo sapiensSerine/threonine-protein kinase B-raf4.64.64.6pKd1
Homo sapiensSerine/threonine-protein kinase/endoribonuclease IRE15.55.55.5pKd1
Homo sapiensSerine/threonine-protein kinase MST14.64.64.6pKd1
Homo sapiensSerine/threonine-protein kinase MST24.94.94.9pKd1
Homo sapiensSerine/threonine-protein kinase PCTAIRE-16.56.56.5pKd1
Homo sapiensSerine/threonine-protein kinase PCTAIRE-28.28.28.2pKd1
Homo sapiensSerine/threonine-protein kinase PLK45.45.45.4pKd1
Homo sapiensSerine/threonine-protein kinase TAO34.94.94.9pKd1
Homo sapiensTRAF2- and NCK-interacting kinase5.75.75.7pKd1
Homo sapiensTyrosine-protein kinase ABL6.56.56.5pKd1
Homo sapiensTyrosine-protein kinase ABL26.96.96.9pKd1
Homo sapiensTyrosine-protein kinase BTK5.95.95.9pKd1
Homo sapiensTyrosine-protein kinase CSK6.46.46.4pKd1
Homo sapiensTyrosine-protein kinase FER5.95.95.9pKd1
Homo sapiensTyrosine-protein kinase FES6.26.26.2pKd1
Homo sapiensTyrosine-protein kinase FRK5.85.85.8pKd1
Homo sapiensTyrosine-protein kinase FYN5.95.95.9pKd1
Homo sapiensTyrosine-protein kinase HCK6.86.86.8pKd1
Homo sapiensTyrosine-protein kinase JAK25.45.45.4pKd2
Homo sapiensTyrosine-protein kinase LCK6.86.86.8pKd1
Homo sapiensTyrosine-protein kinase Lyn6.36.36.3pKd1
Homo sapiensTyrosine-protein kinase receptor FLT36.16.16.1pKd1
Homo sapiensTyrosine-protein kinase receptor RET5.95.95.9pKd1
Homo sapiensTyrosine-protein kinase SRC5.25.25.2pKd1
Homo sapiensTyrosine-protein kinase SYK5.75.75.7pKd1
Homo sapiensTyrosine-protein kinase YES8.68.68.8pIC502
Homo sapiensTyrosine-protein kinase YES5.85.85.8pKd1