3BIZ - chain A (model B) | WEE1 G2 checkpoint kinase
Structure information
PDB:3BIZ
PubMed:18191399
Release date:2007-12-25
Resolution:2.2 Å
 
Kinase:WEE1 (Wee1)
Family:WEE
Group:Other
Species:HUMAN
 
Quality Score:6.4
Missing Residues:4
Missing Atoms:0
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (2.9Å)
 
 
ASP rotation (xDFG.81) :346°
PHE rotation (xDFG.82) :343°
Activation loop position:-3.1Å
αC-helix position:17.4Å
 
G-rich loop angle:-
G-rich loop distance:-
G-rich loop rotation:-
Other models from this PDB:
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I4
H-bond protein
I5
H-bond ligand
H-bond protein
Binding pocket sequence
UniprotEKIGSGEFGSVFKYAIKRSNALREVYAHAVLGSHVVRYFSALIQNEYCNGGSLADAISEYIHSMSLVHMDIKPSNIFIIGDLGHV
Structure:EKIGS____SVFKYAIKRSNALREVYAHAVLGSHVVRYFSALIQNEYCNGGSLADAISEYIHSMSLVHMDIKPSNIFIIGDLGHV


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 61E
Ligand Name: 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione

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  • LABELS
  • KLIFS residue #
  • Amino Acid
  • None
  • 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 E
303
2 K
304
3 I
305
4 G
306
5 S
307
6 _
_
7 _
_
8 _
_
9 _
_
10 S
312
11 V
313
12 F
314
13 K
315
14 Y
325
15 A
326
16 I
327
17 K
328
18 R
329
19 S
330
20 N
342
αC b.l IV
21 A
343
22 L
344
23 R
345
24 E
346
25 V
347
26 Y
348
27 A
349
28 H
350
29 A
351
30 V
352
31 L
353
32 G
354
33 S
357
34 H
358
35 V
359
36 V
360
37 R
361
38 Y
362
39 F
363
40 S
364
IV V GK hinge linker αD αE
41 A
365
42 L
373
43 I
374
44 Q
375
45 N
376
46 E
377
47 Y
378
48 C
379
49 N
380
50 G
381
51 G
382
52 S
383
53 L
384
54 A
385
55 D
386
56 A
387
57 I
388
58 S
389
59 E
390
60 Y
416
αE VI c.l VII VIII x
61 I
417
62 H
418
63 S
419
64 M
420
65 S
421
66 L
422
67 V
423
68 H
424
69 M
425
70 D
426
71 I
427
72 K
428
73 P
429
74 S
430
75 N
431
76 I
432
77 F
433
78 I
434
79 I
461
80 G
462
DFG a.l
81 D
463
82 L
464
83 G
465
84 H
466
85 V
467

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Binding affinities
ChEMBL ID:CHEMBL410261
Bioaffinities: 5 records for 3 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensCyclin-dependent kinase 1888pIC501
Homo sapiensSerine/threonine-protein kinase Chk17.67.67.6pIC501
Homo sapiensSerine/threonine-protein kinase WEE17.27.27.2pIC503