Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T69991 Target Info
Target Name Wee1-like protein kinase (WEE1)
Synonyms Wee1A kinase; WEE1hu
Target Type Clinical trial Target
Gene Name WEE1
Biochemical Class Kinase
UniProt ID
WEE1_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Bosutinib Ligand Info
Structure Description CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB PDB:5VC3
Method X-ray diffraction Resolution 1.97 Å Mutation No [1]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRTKVMFK
460

IGDLGHVTRI
470
SSPQVEEGDS
480
RFLANEVLQE
490
NYTHLPKADI
500
FALALTVVCA
510

AGAEPLPRNG
520
DQWHEIRQGR
530
LPRIPQVLSQ
540
EFTELLKVMI
550
HPDPERRPSA
560

MALVKHSVLL
570
Residue
Distance (Å)
GLU303
2.574
ILE305
2.403
GLY306
2.391
SER307
4.848
VAL313
2.782
LYS315
3.180
ALA326
3.032
ILE327
4.550
LYS328
2.634
GLU346
3.722
VAL360
2.627
ILE374
4.401
ASN376
2.576
Residue
Distance (Å)
GLU377
2.416
TYR378
2.073
CYS379
2.268
ASN380
2.853
GLY381
3.591
GLY382
2.136
SER383
4.346
ASP386
3.226
SER430
3.192
ASN431
2.280
PHE433
1.850
GLY462
4.478
ASP463
2.472
Ligand Name: MK-1775 Ligand Info
Structure Description CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH MK1775 PDB:5V5Y
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRTKVMFK
460

IGDLGHVTRI
470
SSPQVEEGDS
480
RFLANEVLQE
490
NYTHLPKADI
500
FALALTVVCA
510

AGAEPLPRNG
520
DQWHEIRQGR
530
LPRIPQVLSQ
540
EFTELLKVMI
550
HPDPERRPSA
560

MALVKHSVL
Residue
Distance (Å)
GLU303
3.328
LYS304
4.394
ILE305
2.545
GLY306
2.182
SER307
4.067
PHE310
2.827
VAL313
2.373
ALA326
3.223
ILE327
3.559
LYS328
2.320
GLU346
4.293
VAL360
2.460
ILE374
3.160
GLN375
4.766
Residue
Distance (Å)
ASN376
2.223
GLU377
2.478
TYR378
2.672
CYS379
2.061
ASN380
3.149
GLY381
4.453
GLY382
2.652
SER383
4.165
ASP386
2.639
SER430
4.581
ASN431
4.204
PHE433
2.657
GLY462
4.969
ASP463
2.995
Ligand Name: PHA-848125 Ligand Info
Structure Description crystal structure of human WEE1 kinase domain in complex with PHA-848125 PDB:5VC6
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRVMFKIG
462

DLGHVTRISS
472
PQVEEGDSRF
482
LANEVLQENY
492
THLPKADIFA
502
LALTVVCAAG
512

AEPLPRNGDQ
522
WHEIRQGRLP
532
RIPQVLSQEF
542
TELLKVMIHP
552
DPERRPSAMA
562

LVKHSVLLS
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P48 or .P482 or .P483 or :3P48;style chemicals stick;color identity;select .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:310 or .A:313 or .A:326 or .A:328 or .A:360 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:386 or .A:431 or .A:433 or .A:462 or .A:463; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
3.700
LYS304
4.605
ILE305
2.600
GLY306
2.649
SER307
4.685
PHE310
2.607
VAL313
2.930
ALA326
2.735
LYS328
2.190
VAL360
2.617
ASN376
2.849
GLU377
2.144
Residue
Distance (Å)
TYR378
2.705
CYS379
2.025
ASN380
3.124
GLY381
4.511
GLY382
2.603
SER383
4.206
ASP386
3.285
ASN431
4.875
PHE433
2.397
GLY462
2.854
ASP463
2.249
Ligand Name: PD166285 Ligand Info
Structure Description Crystal structure of human WEE1 kinase domain in complex with PD-166285 PDB:5VC5
Method X-ray diffraction Resolution 1.93 Å Mutation No [1]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRTKVMFK
460

IGDLGHVTRI
470
SSPQVEEGDS
480
RFLANEVLQE
490
NYTHLPKADI
500
FALALTVVCA
510

AGAEPLPRNG
520
DQWHEIRQGR
530
LPRIPQVLSQ
540
EFTELLKVMI
550
HPDPERRPSA
560

MALVKHSVLL
570
S
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .96M or .96M2 or .96M3 or :396M;style chemicals stick;color identity;select .A:303 or .A:304 or .A:305 or .A:306 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:360 or .A:362 or .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:386 or .A:433 or .A:462 or .A:463 or .A:464; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
3.769
LYS304
3.857
ILE305
2.364
GLY306
3.705
VAL313
2.593
ALA326
3.113
ILE327
3.735
LYS328
2.822
GLU346
2.392
VAL360
2.981
TYR362
4.206
ILE374
2.493
GLN375
4.708
Residue
Distance (Å)
ASN376
2.066
GLU377
2.304
TYR378
2.810
CYS379
1.919
ASN380
3.051
GLY381
4.370
GLY382
2.688
SER383
4.310
ASP386
3.378
PHE433
2.387
GLY462
3.863
ASP463
2.411
LEU464
4.009
Ligand Name: PF-03814735 Ligand Info
Structure Description crystal structure of human WEE1 kinase domain in complex with PF-03814735 PDB:5VD2
Method X-ray diffraction Resolution 2.05 Å Mutation No [1]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRKVMFKI
461

GDLGHVTRIS
471
SPQVEEGDSR
481
FLANEVLQEN
491
YTHLPKADIF
501
ALALTVVCAA
511

GAEPLPRNGD
521
QWHEIRQGRL
531
PRIPQVLSQE
541
FTELLKVMIH
551
PDPERRPSAM
561

ALVKHSVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .34W or .34W2 or .34W3 or :334W;style chemicals stick;color identity;select .A:303 or .A:305 or .A:306 or .A:307 or .A:310 or .A:313 or .A:315 or .A:326 or .A:328 or .A:360 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:386 or .A:430 or .A:433 or .A:462 or .A:463; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
2.741
ILE305
2.698
GLY306
2.214
SER307
3.853
PHE310
2.426
VAL313
2.118
LYS315
3.446
ALA326
2.901
LYS328
4.312
VAL360
2.541
ASN376
2.688
GLU377
2.210
Residue
Distance (Å)
TYR378
2.825
CYS379
2.044
ASN380
2.874
GLY381
3.035
GLY382
2.592
SER383
3.851
ASP386
2.911
SER430
4.527
PHE433
1.952
GLY462
4.623
ASP463
3.902
Ligand Name: Cysteine Sulfenic Acid Ligand Info
Structure Description Human Wee1 kinase complexed with inhibitor PF0335770 PDB:2Z2W
Method X-ray diffraction Resolution 2.22 Å Mutation No [2]
PDB Sequence
MKSRYTTEFH
300
ELEKIGSGEF
310
GSVFKCVKRL
320
DGCIYAIKRS
330
KKPLAGSVDE
340

QNALREVYAH
350
AVLGQHSHVV
360
RYFSAWAEDD
370
HMLIQNEYCN
380
GGSLADAISE
390

NYRIMSYFKE
400
AELKDLLLQV
410
GRGLRYIHSM
420
SLVHMDIKPS
430
NIFISKVMFK
460

IGDLGHVTRI
470
SSPQVEEGDS
480
RFLANEVLQE
490
NYTHLPKADI
500
FALALTVVAA
511

GAEPLPRNGD
521
QWHEIRQGRL
531
PRIPQVLSQE
541
FTELLKVMIH
551
PDPERRPSAM
561

ALVKHSVLLS
571
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:388 or .A:429 or .A:482 or .A:505 or .A:506 or .A:507 or .A:508 or .A:510 or .A:511 or .A:512 or .A:513 or .A:514 or .A:515 or .A:516; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE388
3.400
PRO429
4.303
PHE482
4.036
LEU505
3.080
THR506
3.422
VAL507
3.271
VAL508
1.324
Residue
Distance (Å)
ALA510
1.347
ALA511
3.188
GLY512
3.147
ALA513
3.837
GLU514
3.586
PRO515
4.307
LEU516
3.683
Ligand Name: 9-Hydroxy-4-phenylpyrrolo[3,4-C]carbazole-1,3(2H,6H)-dione Ligand Info
Structure Description Structure of human Wee1A kinase: kinase domain complexed with inhibitor PD0407824 PDB:1X8B
Method X-ray diffraction Resolution 1.81 Å Mutation No [3]
PDB Sequence
MKSRYTTEFH
300
ELEKIGSGEF
310
GSVFKCVKRL
320
DGCIYAIKRS
330
KKPLAGSVDE
340

QNALREVYAH
350
AVLGQHSHVV
360
RYFSAWAEDD
370
HMLIQNEYCN
380
GGSLADAISE
390

NYRIMSYFKE
400
AELKDLLLQV
410
GRGLRYIHSM
420
SLVHMDIKPS
430
NIFISKVMFK
460

IGDLGHVTRI
470
SSPQVEEGDS
480
RFLANEVLQE
490
NYTHLPKADI
500
FALALTVVCA
510

AGAEPLPRNG
520
DQWHEIRQGR
530
LPRIPQVLSQ
540
EFTELLKVMI
550
HPDPERRPSA
560

MALVKHSVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .824 or .8242 or .8243 or :3824;style chemicals stick;color identity;select .A:305 or .A:306 or .A:313 or .A:326 or .A:328 or .A:346 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:433 or .A:463; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE305
3.532
GLY306
4.707
VAL313
3.860
ALA326
3.521
LYS328
3.556
GLU346
3.462
VAL360
3.489
ILE374
4.392
ASN376
3.244
Residue
Distance (Å)
GLU377
2.725
TYR378
3.457
CYS379
2.699
ASN380
4.292
GLY381
4.523
GLY382
3.259
SER383
4.546
PHE433
3.326
ASP463
3.619
Ligand Name: 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one Ligand Info
Structure Description Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775 analogue PDB:5VD8
Method X-ray diffraction Resolution 1.85 Å Mutation No [4]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRKVMFKI
461

GDLGHVTRIS
471
SPQVEEGDSR
481
FLANEVLQEN
491
YTHLPKADIF
501
ALALTVVCAA
511

GAEPLPRNGD
521
QWHEIRQGRL
531
PRIPQVLSQE
541
FTELLKVMIH
551
PDPERRPSAM
561

ALVKHSVLLS
571
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .98M or .98M2 or .98M3 or :398M;style chemicals stick;color identity;select .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:310 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:386 or .A:430 or .A:431 or .A:433 or .A:462 or .A:463; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
3.476
LYS304
4.492
ILE305
2.591
GLY306
2.341
SER307
4.189
PHE310
2.571
VAL313
2.693
ALA326
3.243
ILE327
3.593
LYS328
2.148
GLU346
4.966
VAL360
2.512
ILE374
3.598
ASN376
2.065
Residue
Distance (Å)
GLU377
2.251
TYR378
3.031
CYS379
1.917
ASN380
3.170
GLY381
4.239
GLY382
2.665
SER383
3.673
ASP386
2.414
SER430
3.577
ASN431
3.725
PHE433
2.805
GLY462
4.862
ASP463
3.653
Ligand Name: 1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one Ligand Info
Structure Description Crystal structure of human WEE1 kinase domain in complex with RAC-IV-097, a MK1775 analogue PDB:5VD9
Method X-ray diffraction Resolution 1.87 Å Mutation No [5]
PDB Sequence
KSRYTTEFHE
301
LEKIGSGEFG
311
SVFKCVKRLD
321
GCIYAIKRSK
331
KPLAGSVDEQ
341

NALREVYAHA
351
VLGQHSHVVR
361
YFSAWAEDDH
371
MLIQNEYCNG
381
GSLADAISEN
391

YRIMSYFKEA
401
ELKDLLLQVG
411
RGLRYIHSMS
421
LVHMDIKPSN
431
IFISRKVMFK
460

IGDLGHVTRI
470
SSPQVEEGDS
480
RFLANEVLQE
490
NYTHLPKADI
500
FALALTVVCA
510

AGAEPLPRNG
520
DQWHEIRQGR
530
LPRIPQVLSQ
540
EFTELLKVMI
550
HPDPERRPSA
560

MALVKHSVLL
570
S
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .98G or .98G2 or .98G3 or :398G;style chemicals stick;color identity;select .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:310 or .A:313 or .A:326 or .A:327 or .A:328 or .A:360 or .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:386 or .A:430 or .A:431 or .A:433 or .A:462 or .A:463; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
3.546
LYS304
4.495
ILE305
2.152
GLY306
2.336
SER307
4.316
PHE310
2.499
VAL313
2.453
ALA326
2.685
ILE327
3.497
LYS328
2.352
VAL360
2.451
ILE374
3.703
GLN375
4.915
ASN376
2.409
Residue
Distance (Å)
GLU377
2.429
TYR378
2.750
CYS379
1.908
ASN380
3.309
GLY381
4.577
GLY382
2.639
SER383
4.233
ASP386
3.221
SER430
3.474
ASN431
4.213
PHE433
2.719
GLY462
4.482
ASP463
2.272
Ligand Name: 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one Ligand Info
Structure Description CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775 analougue PDB:5VD4
Method X-ray diffraction Resolution 2.02 Å Mutation No [6]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRTKVMFK
460

IGDLGHVTRI
470
SSPQVEEGDS
480
RFLANEVLQE
490
NYTHLPKADI
500
FALALTVVCA
510

AGAEPLPRNG
520
DQWHEIRQGR
530
LPRIPQVLSQ
540
EFTELLKVMI
550
HPDPERRPSA
560

MALVKHSVLL
570
S
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .99J or .99J2 or .99J3 or :399J;style chemicals stick;color identity;select .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:310 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:386 or .A:430 or .A:431 or .A:433 or .A:462 or .A:463; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
3.138
LYS304
4.242
ILE305
2.565
GLY306
2.335
SER307
3.892
PHE310
2.306
VAL313
2.358
ALA326
3.248
ILE327
3.635
LYS328
2.220
GLU346
4.712
VAL360
2.379
ILE374
3.202
ASN376
2.239
Residue
Distance (Å)
GLU377
2.284
TYR378
2.844
CYS379
1.943
ASN380
3.286
GLY381
4.505
GLY382
2.573
SER383
4.176
ASP386
2.644
SER430
4.652
ASN431
4.669
PHE433
2.813
GLY462
4.748
ASP463
2.596
Ligand Name: [3,4-d]Pyrimidin-3-one Ligand Info
Structure Description CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-050, a MK1775 analougue PDB:5VD5
Method X-ray diffraction Resolution 2.05 Å Mutation No [7]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRKVMFKI
461

GDLGHVTRIS
471
SPQVEEGDSR
481
FLANEVLQEN
491
YTHLPKADIF
501
ALALTVVCAA
511

GAEPLPRNGD
521
QWHEIRQGRL
531
PRIPQVLSQE
541
FTELLKVMIH
551
PDPERRPSAM
561

ALVKHSVLLS
571
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .99M or .99M2 or .99M3 or :399M;style chemicals stick;color identity;select .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:310 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:386 or .A:430 or .A:431 or .A:433 or .A:462 or .A:463; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
3.509
LYS304
4.520
ILE305
2.390
GLY306
2.397
SER307
4.233
PHE310
3.147
VAL313
2.361
ALA326
3.203
ILE327
3.607
LYS328
2.242
GLU346
4.948
VAL360
2.527
ILE374
3.238
ASN376
2.186
Residue
Distance (Å)
GLU377
2.247
TYR378
2.765
CYS379
1.913
ASN380
3.233
GLY381
4.521
GLY382
2.658
SER383
4.290
ASP386
2.899
SER430
3.376
ASN431
3.329
PHE433
2.600
GLY462
4.816
ASP463
2.733
Ligand Name: 6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one Ligand Info
Structure Description CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-098, a MK1775 analogue PDB:5VD7
Method X-ray diffraction Resolution 2.08 Å Mutation No [8]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRTKVMFK
460

IGDLGHVTRI
470
SSPQVEEGDS
480
RFLANEVLQE
490
NYTHLPKADI
500
FALALTVVCA
510

AGAEPLPRNG
520
DQWHEIRQGR
530
LPRIPQVLSQ
540
EFTELLKVMI
550
HPDPERRPSA
560

MALVKHSVLL
570
S
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .99V or .99V2 or .99V3 or :399V;style chemicals stick;color identity;select .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:310 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:360 or .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:386 or .A:430 or .A:431 or .A:433 or .A:462 or .A:463; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
3.487
LYS304
4.367
ILE305
2.435
GLY306
2.262
SER307
4.160
PHE310
2.542
VAL313
2.258
ALA326
3.179
ILE327
3.597
LYS328
2.246
GLU346
4.945
VAL360
2.481
ILE374
3.285
GLN375
4.987
Residue
Distance (Å)
ASN376
2.156
GLU377
2.238
TYR378
2.793
CYS379
1.801
ASN380
3.216
GLY381
4.365
GLY382
2.591
SER383
3.981
ASP386
2.542
SER430
3.551
ASN431
3.709
PHE433
2.653
GLY462
4.921
ASP463
3.693
Ligand Name: 1-{6-[(1S)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one Ligand Info
Structure Description Crystal structure of human WEE1 kinase domain in complex with RAC-IV-101, a MK1775 analogue PDB:5VDA
Method X-ray diffraction Resolution 2.10 Å Mutation No [9]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRVMFKIG
462

DLGHVTRISS
472
PQVEEGDSRF
482
LANEVLQENY
492
THLPKADIFA
502
LALTVVCAAG
512

AEPLPRNGDQ
522
WHEIRQGRLP
532
RIPQVLSQEF
542
TELLKVMIHP
552
DPERRPSAMA
562

LVKHSVLLS
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .98D or .98D2 or .98D3 or :398D;style chemicals stick;color identity;select .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:310 or .A:313 or .A:326 or .A:327 or .A:328 or .A:360 or .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:386 or .A:430 or .A:431 or .A:433 or .A:462 or .A:463; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
3.412
LYS304
4.954
ILE305
2.471
GLY306
2.360
SER307
3.946
PHE310
2.726
VAL313
2.562
ALA326
3.044
ILE327
3.670
LYS328
2.334
VAL360
2.351
ILE374
3.596
GLN375
4.987
ASN376
2.187
Residue
Distance (Å)
GLU377
2.504
TYR378
2.649
CYS379
1.967
ASN380
3.225
GLY381
4.636
GLY382
2.710
SER383
4.148
ASP386
2.753
SER430
3.413
ASN431
4.298
PHE433
2.648
GLY462
4.418
ASP463
2.618
Ligand Name: 4-[(3,5-Dichloro-4-Methoxyphenyl)amino]-6-Methoxy-7-[3-(4-Methylpiperazin-1-Yl)propoxy]quinoline-3-Carbonitrile Ligand Info
Structure Description Crystal structure of HUMAN WEE1 KINASE domain in complex with Bosutinib-isomer PDB:5VC4
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRTKVMFK
460

IGDLGHVTRI
470
SSPQVEEGDS
480
RFLANEVLQE
490
NYTHLPKADI
500
FALALTVVCA
510

AGAEPLPRNG
520
DQWHEIRQGR
530
LPRIPQVLSQ
540
EFTELLKVMI
550
HPDPERRPSA
560

MALVKHSVLL
570
S
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XZN or .XZN2 or .XZN3 or :3XZN;style chemicals stick;color identity;select .A:303 or .A:305 or .A:306 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:360 or .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:386 or .A:433 or .A:463; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
3.196
ILE305
3.312
GLY306
4.492
VAL313
3.828
ALA326
3.405
ILE327
4.016
LYS328
3.117
GLU346
3.837
VAL360
3.299
ILE374
3.160
GLN375
4.900
Residue
Distance (Å)
ASN376
3.264
GLU377
3.268
TYR378
3.203
CYS379
3.086
ASN380
3.960
GLY381
4.707
GLY382
3.562
ASP386
3.932
PHE433
3.265
ASP463
3.391
Ligand Name: 3-(9-hydroxy-1,3-dioxo-4-phenyl-2,3-dihydropyrrolo[3,4-c]carbazol-6(1H)-yl)propanoic acid Ligand Info
Structure Description Wee1 kinase complex with inhibitor PD311839 PDB:2IN6
Method X-ray diffraction Resolution 1.90 Å Mutation No [10]
PDB Sequence
MKSRYTTEFH
300
ELEKIGSGEF
310
GSVFKCVKRL
320
DGCIYAIKRS
330
KKPSVDEQNA
343

LREVYAHAVL
353
GQHSHVVRYF
363
SAWAEDDHML
373
IQNEYCNGGS
383
LADAISENYR
393

IMSYFKEAEL
403
KDLLLQVGRG
413
LRYIHSMSLV
423
HMDIKPSNIF
433
ISKVMFKIGD
463

LGHVTRISSP
473
QVEEGDSRFL
483
ANEVLQENYT
493
HLPKADIFAL
503
ALTVVCAAGA
513

EPLPRNGDQW
523
HEIRQGRLPR
533
IPQVLSQEFT
543
ELLKVMIHPD
553
PERRPSAMAL
563

VKHSVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .839 or .8392 or .8393 or :3839;style chemicals stick;color identity;select .A:305 or .A:306 or .A:307 or .A:313 or .A:326 or .A:328 or .A:346 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:430 or .A:433 or .A:463; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE305
3.375
GLY306
3.744
SER307
4.427
VAL313
3.858
ALA326
3.579
LYS328
3.626
GLU346
3.453
VAL360
3.413
ILE374
4.363
ASN376
3.239
Residue
Distance (Å)
GLU377
2.633
TYR378
3.480
CYS379
2.643
ASN380
4.185
GLY381
4.491
GLY382
3.355
SER383
4.637
SER430
3.462
PHE433
3.351
ASP463
3.610
Ligand Name: 4-(2-Chlorophenyl)-8-[3-(Dimethylamino)propoxy]-9-Hydroxy-6-Methylpyrrolo[3,4-C]carbazole-1,3(2h,6h)-Dione Ligand Info
Structure Description Wee1 kinase complex with inhibitor PD331618 PDB:3BIZ
Method X-ray diffraction Resolution 2.20 Å Mutation No [11]
PDB Sequence
SRYTTEFHEL
302
EKIGSSVFKC
316
VKRLDGCIYA
326
IKRSKKPSVD
339
EQNALREVYA
349

HAVLGQHSHV
359
VRYFSAWAED
369
DHMLIQNEYC
379
NGGSLADAIS
389
ENYRIMSYFK
399

EAELKDLLLQ
409
VGRGLRYIHS
419
MSLVHMDIKP
429
SNIFISKVMF
459
KIGDLGHVTR
469

ISSPQVEEGD
479
SRFLANEVLQ
489
ENYTHLPKAD
499
IFALALTVVC
509
AAGAEPLPRN
519

GDQWHEIRQG
529
RLPRIPQVLS
539
QEFTELLKVM
549
IHPDPERRPS
559
AMALVKHSVL
569
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .61E or .61E2 or .61E3 or :361E;style chemicals stick;color identity;select .A:305 or .A:306 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:386 or .A:433 or .A:463; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE305
3.408
GLY306
3.816
VAL313
3.853
ALA326
3.548
ILE327
4.318
LYS328
3.230
GLU346
3.279
VAL360
3.325
ILE374
4.248
ASN376
3.239
Residue
Distance (Å)
GLU377
2.739
TYR378
3.572
CYS379
2.665
ASN380
4.134
GLY381
4.048
GLY382
3.322
ASP386
3.717
PHE433
3.472
ASP463
3.614
Ligand Name: 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide Ligand Info
Structure Description Wee1 kinase complex with inhibitor PD352396 PDB:3BI6
Method X-ray diffraction Resolution 2.20 Å Mutation No [11]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISKVMFKIG
462

DLGHVTRISS
472
PQVEEGDSRF
482
LANEVLQENY
492
THLPKADIFA
502
LALTVVCAAG
512

AEPLPRNGDQ
522
WHEIRQGRLP
532
RIPQVLSQEF
542
TELLKVMIHP
552
DPERRPSAMA
562

LVKHSVLL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .396 or .3962 or .3963 or :3396;style chemicals stick;color identity;select .A:303 or .A:305 or .A:306 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:386 or .A:433 or .A:463; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
3.717
ILE305
3.408
GLY306
3.852
VAL313
3.780
ALA326
3.610
ILE327
4.373
LYS328
3.563
GLU346
3.334
VAL360
3.391
ILE374
4.062
ASN376
3.319
Residue
Distance (Å)
GLU377
2.835
TYR378
3.109
CYS379
2.527
ASN380
3.435
GLY381
3.710
GLY382
3.343
SER383
4.956
ASP386
4.330
PHE433
3.321
ASP463
3.708
Ligand Name: 9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione Ligand Info
Structure Description Wee1 kinase complexed with inhibitor PD330961 PDB:2IO6
Method X-ray diffraction Resolution 2.20 Å Mutation No [10]
PDB Sequence
MKSRYTTEFH
300
ELEKIGSSVF
314
KCVKRLDGCI
324
YAIKRSKKPS
337
VDEQNALREV
347

YAHAVLGQHS
357
HVVRYFSAWA
367
EDDHMLIQNE
377
YCNGGSLADA
387
ISENYRIMSY
397

FKEAELKDLL
407
LQVGRGLRYI
417
HSMSLVHMDI
427
KPSNIFISKV
457
MFKIGDLGHV
467

TRISSPQVEE
477
GDSRFLANEV
487
LQENYTHLPK
497
ADIFALALTV
507
VCAAGAEPLP
517

RNGDQWHEIR
527
QGRLPRIPQV
537
LSQEFTELLK
547
VMIHPDPERR
557
PSAMALVKHS
567

VL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .330 or .3302 or .3303 or :3330;style chemicals stick;color identity;select .A:305 or .A:306 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:430 or .A:433 or .A:463; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE305
3.548
GLY306
3.915
VAL313
3.760
ALA326
3.314
ILE327
3.993
LYS328
3.469
GLU346
3.228
VAL360
3.601
ILE374
3.550
ASN376
3.068
Residue
Distance (Å)
GLU377
2.717
TYR378
3.461
CYS379
2.515
ASN380
4.132
GLY381
4.492
GLY382
3.396
SER383
4.175
SER430
2.970
PHE433
3.345
ASP463
3.604
Ligand Name: 4-(2-Chlorophenyl)-8-(2-Hydroxyethyl)-6-Methylpyrrolo[3,4-E]indole-1,3(2h,6h)-Dione Ligand Info
Structure Description Wee1 kinase complex with inhibitor PD259_809 PDB:3CR0
Method X-ray diffraction Resolution 2.30 Å Mutation No [12]
PDB Sequence
SRYTTEFHEL
302
EKIGSGGSVF
314
KCVKRLDGCI
324
YAIKRSKKPL
334
AGSVDEQNAL
344

REVYAHAVLG
354
QHSHVVRYFS
364
AWADHMLIQN
376
EYCNGGSLAD
386
AISENYRIMS
396

YFKEAELKDL
406
LLQVGRGLRY
416
IHSMSLVHMD
426
IKPSNIFISK
456
VMFKIGDLGH
466

VTRISSPQVE
476
EGDSRFLANE
486
VLQENYTHLP
496
KADIFALALT
506
VVCAAGAEPL
516

PRNGDQWHEI
526
RQGRLPRIPQ
536
VLSQEFTELL
546
KVMIHPDPER
556
RPSAMALVKH
566

SVLLSAS
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .809 or .8092 or .8093 or :3809;style chemicals stick;color identity;select .A:305 or .A:306 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:350 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:433 or .A:463 or .A:464; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE305
3.223
GLY306
3.665
VAL313
3.553
ALA326
3.552
ILE327
4.201
LYS328
3.488
GLU346
3.202
HIS350
4.985
VAL360
3.411
ILE374
4.139
ASN376
3.171
Residue
Distance (Å)
GLU377
2.731
TYR378
3.885
CYS379
2.656
ASN380
4.826
GLY381
4.759
GLY382
3.355
SER383
4.212
PHE433
3.715
ASP463
3.616
LEU464
4.994
Ligand Name: 8-Bromo-4-(2-Chlorophenyl)-N-(2-Hydroxyethyl)-6-Methyl-1,3-Dioxo-1,2,3,6-Tetrahydropyrrolo[3,4-E]indole-7-Carboxamide Ligand Info
Structure Description Wee1 kinase complex with inhibitor PD074291 PDB:3CQE
Method X-ray diffraction Resolution 2.50 Å Mutation No [13]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISKVMFKIG
462

DLGHVTRISS
472
PQVEEGDSRF
482
LANEVLQENY
492
THLPKADIFA
502
LALTVVCAAG
512

AEPLPRNGDQ
522
WHEIRQGRLP
532
RIPQVLSQEF
542
TELLKVMIHP
552
DPERRPSAMA
562

LVKHSVLL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P91 or .P912 or .P913 or :3P91;style chemicals stick;color identity;select .A:305 or .A:306 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:381 or .A:382 or .A:383 or .A:386 or .A:433 or .A:463; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE305
3.512
GLY306
4.034
VAL313
3.734
ALA326
3.433
ILE327
4.200
LYS328
3.516
GLU346
3.386
VAL360
3.711
ILE374
4.527
ASN376
3.205
Residue
Distance (Å)
GLU377
2.781
TYR378
3.748
CYS379
2.905
GLY381
4.949
GLY382
3.387
SER383
2.993
ASP386
2.569
PHE433
3.244
ASP463
3.443
Ligand Name: N-[4-(2-Chlorophenyl)-1,3-Dioxo-1,2,3,6-Tetrahydropyrrolo[3,4-C]carbazol-9-Yl]formamide Ligand Info
Structure Description Human Wee1 kinase complexed with inhibitor PF0335770 PDB:2Z2W
Method X-ray diffraction Resolution 2.22 Å Mutation No [2]
PDB Sequence
MKSRYTTEFH
300
ELEKIGSGEF
310
GSVFKCVKRL
320
DGCIYAIKRS
330
KKPLAGSVDE
340

QNALREVYAH
350
AVLGQHSHVV
360
RYFSAWAEDD
370
HMLIQNEYCN
380
GGSLADAISE
390

NYRIMSYFKE
400
AELKDLLLQV
410
GRGLRYIHSM
420
SLVHMDIKPS
430
NIFISKVMFK
460

IGDLGHVTRI
470
SSPQVEEGDS
480
RFLANEVLQE
490
NYTHLPKADI
500
FALALTVVAA
511

GAEPLPRNGD
521
QWHEIRQGRL
531
PRIPQVLSQE
541
FTELLKVMIH
551
PDPERRPSAM
561

ALVKHSVLLS
571
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .770 or .7702 or .7703 or :3770;style chemicals stick;color identity;select .A:305 or .A:306 or .A:313 or .A:326 or .A:327 or .A:328 or .A:346 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:433 or .A:463; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE305
3.423
GLY306
4.691
VAL313
3.777
ALA326
3.531
ILE327
4.287
LYS328
3.358
GLU346
3.136
VAL360
3.409
ILE374
4.199
ASN376
3.115
Residue
Distance (Å)
GLU377
2.641
TYR378
3.137
CYS379
2.737
ASN380
3.641
GLY381
4.427
GLY382
3.402
SER383
4.919
PHE433
3.381
ASP463
3.522
Ligand Name: Azenosertib Ligand Info
Structure Description Crystal structure of human WEE1 kinase domain in complex with ZN-c3 PDB:7N3U
Method X-ray diffraction Resolution 2.65 Å Mutation No [14]
PDB Sequence
SRYTTEFHEL
302
EKIGSGEFGS
312
VFKCVKRLDG
322
CIYAIKRSKK
332
PLAGSVDEQN
342

ALREVYAHAV
352
LGQHSHVVRY
362
FSAWAEDDHM
372
LIQNEYCNGG
382
SLADAISENY
392

RIMSYFKEAE
402
LKDLLLQVGR
412
GLRYIHSMSL
422
VHMDIKPSNI
432
FISRTNKVMF
459

KIGDLGHVTR
469
ISSPQVEEGD
479
SRFLANEVLQ
489
ENYTHLPKAD
499
IFALALTVVC
509

AAGAEPLPRN
519
GDQWHEIRQG
529
RLPRIPQVLS
539
QEFTELLKVM
549
IHPDPERRPS
559

AMALVKHSVL
569
L
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .05J or .05J2 or .05J3 or :305J;style chemicals stick;color identity;select .A:303 or .A:305 or .A:306 or .A:307 or .A:310 or .A:313 or .A:326 or .A:327 or .A:328 or .A:360 or .A:374 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:386 or .A:430 or .A:431 or .A:433 or .A:463; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU303
4.156
ILE305
3.566
GLY306
3.830
SER307
4.962
PHE310
3.749
VAL313
3.493
ALA326
3.724
ILE327
4.427
LYS328
3.649
VAL360
3.462
ILE374
4.090
ASN376
3.189
Residue
Distance (Å)
GLU377
3.404
TYR378
3.693
CYS379
2.744
ASN380
4.523
GLY382
3.649
SER383
4.421
ASP386
3.519
SER430
4.184
ASN431
4.201
PHE433
3.315
ASP463
3.532
References  Top
REF 1 Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J Med Chem. 2017 Sep 28;60(18):7863-7875.
REF 2 Synthesis and Structure-Activity Relationships of 9-Amino-4-(2-chlorophenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones and Related Formamides as Inhibitors of the Wee1 and Chk1 Checkpoint Kinases
REF 3 Structure and inhibition of the human cell cycle checkpoint kinase, Wee1A kinase: an atypical tyrosine kinase with a key role in CDK1 regulation. Structure. 2005 Apr;13(4):541-50.
REF 4 Structural basis of Wee family kinase inhibition by small molecules
REF 5 Structural basis of Wee family kinase inhibition by small molecules
REF 6 Structural basis of Wee family kinase inhibition by small molecules
REF 7 Structural basis of Wee family kinase inhibition by small molecules
REF 8 Structural basis of Wee family kinase inhibition by small molecules
REF 9 Structural basis of Wee family kinase inhibition by small molecules
REF 10 Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases. Eur J Med Chem. 2008 Jun;43(6):1276-96.
REF 11 Synthesis and structure-activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases. Bioorg Med Chem Lett. 2008 Feb 1;18(3):929-33.
REF 12 Structural determinants of Wee1 inhibitor selectivity
REF 13 Structural Determinants of Wee1 Inhibitor Selectivity
REF 14 Discovery of ZN-c3, a Highly Potent and Selective Wee1 Inhibitor Undergoing Evaluation in Clinical Trials for the Treatment of Cancer. J Med Chem. 2021 Sep 9;64(17):13004-13024.

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