Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T28713 | Target Info | |||
| Target Name | Serine/threonine-protein kinase Chk2 (RAD53) | ||||
| Synonyms | hCds1; Hucds1; Checkpoint kinase 2; Cds1 homolog; Cds1; CHK2 checkpoint homolog; CHK2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CHEK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human Chk2 in complex with ADP | PDB:2CN5 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [1] |
| PDB Sequence |
HMSVYPKALR
217 DEYIMSKTLG227 SGACGEVKLA237 FERKTCKKVA247 IKIISKRNVE271 TEIEILKKLN 281 HPCIIKIKNF291 FDAEDYYIVL301 ELMEGGELFD311 KVVGNKRLKE321 ATCKLYFYQM 331 LLAVQYLHEN341 GIIHRDLKPE351 NVLLSSQEED361 CLIKITDFGH371 SKILGETSLM 381 RTLCGTPTYL391 APEVLVSVGT401 AGYNRAVDCW411 SLGVILFICL421 SGYPPFSEHR 431 TQVSLKDQIT441 SGKYNFIPEV451 WAEVSEKALD461 LVKKLLVVDP471 KARFTTEEAL 481 RHPWLQDEDM491 KRKFQDLLSE501 ENE
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LEU226
3.956
GLY227
3.457
SER228
3.664
GLY229
3.084
ALA230
3.504
CYS231
3.021
GLY232
2.673
VAL234
3.339
ALA247
3.565
LYS249
2.678
ILE286
3.737
|
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| Ligand Name: CCT-241533 | Ligand Info | |||||
| Structure Description | Crystal Structure of Chk2 in complex with an inhibitor | PDB:2XBJ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLGSGA230 GEVKLAFERK241 TCKKVAIKII251 SKALNVETEI274 EILKKLNHPC 284 IIKIKNFFDA294 EDYYIVLELM304 EGGELFDKVV314 GNKRLKEATC324 KLYFYQMLLA 334 VQYLHENGII344 HRDLKPENVL354 LSSQEEDCLI364 KITDFGHSKI374 LTSLMRTLCG 386 TPTYLAPEVL396 VSVGTAGYNR406 AVDCWSLGVI416 LFICLSGYPP426 FSEHRTQVSL 436 KDQITSGKYN446 FIPEVWAEVS456 EKALDLVKKL466 LVVDPKARFT476 TEEALRHPWL 486 QDEDMKRKFQ496 DLLSEENEST506 ALPQVL
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LEU226
3.318
GLY227
3.669
SER228
3.880
GLY229
4.227
ALA230
4.653
GLY232
4.437
VAL234
3.785
ALA247
3.758
LYS249
4.488
ILE286
3.364
LEU301
3.560
GLU302
2.975
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| Ligand Name: DEBROMOHYMENIALDISINE | Ligand Info | |||||
| Structure Description | Crystal structure of human Chk2 in complex with debromohymenialdisine | PDB:2CN8 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
YPKALRDEYI
221 MSKTLGSEVK235 LAFERKTCKK245 VAIKIISKNV270 ETEIEILKKL280 NHPCIIKIKN 290 FFDAEDYYIV300 LELMEGGELF310 DKVVGNKRLK320 EATCKLYFYQ330 MLLAVQYLHE 340 NGIIHRDLKP350 ENVLLSSQEE360 DCLIKITDFG370 HSKILTSLMR382 TLCPTYLAPE 394 VLVSVGTAGY404 NRAVDCWSLG414 VILFICLSGY424 PPFSEHVSLK437 DQITSGKYNF 447 IPEVWAEVSE457 KALDLVKKLL467 VVDPKARFTT477 EEALRHPWLQ487 DEDMKRKFQD 497 LLSEEN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DBQ or .DBQ2 or .DBQ3 or :3DBQ;style chemicals stick;color identity;select .A:226 or .A:234 or .A:247 or .A:249 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:307 or .A:308 or .A:351 or .A:352 or .A:354 or .A:367 or .A:368; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Chk2 inhibitor II | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | PDB:4A9R | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [3] |
| PDB Sequence |
SVYPKALRDE
219 YIMSKTLEVK235 LAFERKTCKK245 VAIKIISKPA267 LNVETEIEIL277 KKLNHPCIIK 287 IKNFFDAEDY297 YIVLELMEGG307 ELFDKVVGNK317 RLKEATCKLY327 FYQMLLAVQY 337 LHENGIIHRD347 LKPENVLLSS357 QEEDCLIKIT367 DFGHSKILGE377 TSLMRTLCGT 387 PTYLAPEVLV397 SVGTAGYNRA407 VDCWSLGVIL417 FICLSGYPPF427 SEHRTQVSLK 437 DQITSGKYNF447 IPEVWAEVSE457 KALDLVKKLL467 VVDPKARFTT477 EEALRHPWLQ 487 DEDMKRKFQD497 LLSEENESTA507 LPQVLA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RU5 or .RU52 or .RU53 or :3RU5;style chemicals stick;color identity;select .A:226 or .A:234 or .A:236 or .A:245 or .A:247 or .A:249 or .A:273 or .A:286 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:352 or .A:354 or .A:367 or .A:368; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR | PDB:2WTJ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [4] |
| PDB Sequence |
MSVYPKALRD
218 EYIMSKTLGS228 EVKLAFERKT242 CKKVAIKIIS252 KPALNVETEI274 EILKKLNHPC 284 IIKIKNFFDA294 EDYYIVLELM304 EGGELFDKVV314 GNKRLKEATC324 KLYFYQMLLA 334 VQYLHENGII344 HRDLKPENVL354 LSSQEEDCLI364 KITDFGHSKI374 LETSLMRTLC 385 GTPTYLAPEV395 LVSVGTAGYN405 RAVDCWSLGV415 ILFICLSGYP425 PFSEHRTQVS 435 LKDQITSGKY445 NFIPEVWAEV455 SEKALDLVKK465 LLVVDPKARF475 TTEEALRHPW 485 LQDEDMKRKF495 QDLLSEENES505 TALPQVL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WTJ or .WTJ2 or .WTJ3 or :3WTJ;style chemicals stick;color identity;select .A:224 or .A:226 or .A:234 or .A:247 or .A:249 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:351 or .A:352 or .A:354 or .A:367 or .A:368; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide | Ligand Info | |||||
| Structure Description | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | PDB:4BDI | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [5] |
| PDB Sequence |
MSVYPKALRD
218 EYIMSKTLGG232 EVKLAFERKT242 CKKVAIKIIS252 KALNVETEIE275 ILKKLNHPCI 285 IKIKNFFDAE295 DYYIVLELME305 GGELFDKVVG315 NKRLKEATCK325 LYFYQMLLAV 335 QYLHENGIIH345 RDLKPENVLL355 SSQEEDCLIK365 ITDFGHSKIL375 GETSLMRTLC 385 GTPTYLAPEV395 LVSVGTAGYN405 RAVDCWSLGV415 ILFICLSGYP425 PFSEHRTQVS 435 LKDQITSGKY445 NFIPEVWAEV455 SEKALDLVKK465 LLVVDPKARF475 TTEEALRHPW 485 LQDEDMKRKF495 QDLLSEENES505 TALPQVLAQP515
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HAU or .HAU2 or .HAU3 or :3HAU;style chemicals stick;color identity;select .A:226 or .A:234 or .A:247 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:354 or .A:358 or .A:367; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | PDB:4A9U | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [3] |
| PDB Sequence |
MSVYPKALRD
218 EYIMSKTLGS228 EVKLAFERKT242 CKKVAIKIIS252 KDPALNVETE273 IEILKKLNHP 283 CIIKIKNFFD293 AEDYYIVLEL303 MEGGELFDKV313 VGNKRLKEAT323 CKLYFYQMLL 333 AVQYLHENGI343 IHRDLKPENV353 LLSSQEEDCL363 IKITDFGHSK373 ILTSLMRTLC 385 GTPTYLAPEV395 LVSVGTAGYN405 RAVDCWSLGV415 ILFICLSGYP425 PFSEHRTQVS 435 LKDQITSGKY445 NFIPEVWAEV455 SEKALDLVKK465 LLVVDPKARF475 TTEEALRHPW 485 LQDEDMKRKF495 QDLLSEENES505 TALPQVLA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A9U or .A9U2 or .A9U3 or :3A9U;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:273 or .A:286 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:351 or .A:352 or .A:354 or .A:358 or .A:367 or .A:368; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU226
3.796
GLY227
4.568
VAL234
3.760
ALA247
4.394
LYS249
2.996
GLU273
4.446
ILE286
4.085
LEU301
3.513
LEU303
4.125
MET304
3.191
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| Ligand Name: (1E)-1-(2,4-Dihydroxyphenyl)ethanone oxime | Ligand Info | |||||
| Structure Description | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | PDB:4BDB | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [5] |
| PDB Sequence |
MSVYPKALRD
218 EYIMSKTLEV234 KLAFERKTCK244 KVAIKIISKL268 NVETEIEILK278 KLNHPCIIKI 288 KNFFDAEDYY298 IVLELMEGGE308 LFDKVVGNKR318 LKEATCKLYF328 YQMLLAVQYL 338 HENGIIHRDL348 KPENVLLSSQ358 EEDCLIKITD368 FGHSKILETS379 LMRTLCGTPT 389 YLAPEVLVSV399 GTAGYNRAVD409 CWSLGVILFI419 CLSGYPPFSE429 HRTQVSLKDQ 439 ITSGKYNFIP449 EVWAEVSEKA459 LDLVKKLLVV469 DPKARFTTEE479 ALRHPWLQDE 489 DMKRKFQDLL499 SEENESTALP509 QVLA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ODO or .ODO2 or .ODO3 or :3ODO;style chemicals stick;color identity;select .A:226 or .A:234 or .A:247 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:307 or .A:308 or .A:354 or .A:367; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(1h-Pyrazol-5-Yl)-2-{4-[(3s)-Pyrrolidin-3-Ylamino]quinazolin-2-Yl}phenol | Ligand Info | |||||
| Structure Description | Structure of a small molecule inhibitor with the kinase domain of Chk2 | PDB:2XM9 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLGSGE233 VKLAFERKTC243 KKVAIKIISK253 PALNVETEIE275 ILKKLNHPCI 285 IKIKNFFDAE295 DYYIVLELME305 GGELFDKVVG315 NKRLKEATCK325 LYFYQMLLAV 335 QYLHENGIIH345 RDLKPENVLL355 SSQEEDCLIK365 ITDFGHSKIL375 GETSLMRTLC 385 GTPTYLAPEV395 LVSVGTAGYN405 RAVDCWSLGV415 ILFICLSGYP425 PFSEHRTQVS 435 LKDQITSGKY445 NFIPEVWAEV455 SEKALDLVKK465 LLVVDPKARF475 TTEEALRHPW 485 LQDEDMKRKF495 QDLLSEENES505 TALPQVL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LWH or .LWH2 or .LWH3 or :3LWH;style chemicals stick;color identity;select .A:226 or .A:227 or .A:228 or .A:234 or .A:247 or .A:249 or .A:273 or .A:277 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:307 or .A:308 or .A:351 or .A:352 or .A:354 or .A:367 or .A:368 or .A:369; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU226
3.263
GLY227
3.774
SER228
3.287
VAL234
4.016
ALA247
3.702
LYS249
2.759
GLU273
2.860
LEU277
4.303
ILE286
3.446
LEU301
3.499
GLU302
3.256
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| Ligand Name: 4-[2-Amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridin-3-yl]benzamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR | PDB:2WTI | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [4] |
| PDB Sequence |
SVYPKALRDE
219 YIMSKTLGSE233 VKLAFERKTC243 KKVAIKIISK253 PALNVETEIE275 ILKKLNHPCI 285 IKIKNFFDAE295 DYYIVLELME305 GGELFDKVVG315 NKRLKEATCK325 LYFYQMLLAV 335 QYLHENGIIH345 RDLKPENVLL355 SSQEEDCLIK365 ITDFGHSKIL375 ETSLMRTLCG 386 TPTYLAPEVL396 VSVGTAGYNR406 AVDCWSLGVI416 LFICLSGYPP426 FSEHRTQVSL 436 KDQITSGKYN446 FIPEVWAEVS456 EKALDLVKKL466 LVVDPKARFT476 TEEALRHPWL 486 QDEDMKRKFQ496 DLLSEENEST506 ALPQVL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WTI or .WTI2 or .WTI3 or :3WTI;style chemicals stick;color identity;select .A:226 or .A:234 or .A:247 or .A:249 or .A:273 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:351 or .A:352 or .A:354 or .A:367 or .A:368; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Methylquinazolin-4-Amine | Ligand Info | |||||
| Structure Description | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | PDB:4BDE | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [5] |
| PDB Sequence |
MSVYPKALRD
218 EYIMSKTLEV234 KLAFERKTCK244 KVAIKIISKA267 LNVETEIEIL277 KKLNHPCIIK 287 IKNFFDAEDY297 YIVLELMEGG307 ELFDKVVGNK317 RLKEATCKLY327 FYQMLLAVQY 337 LHENGIIHRD347 LKPENVLLSS357 QEEDCLIKIT367 DFGHSKILTS379 LMRTLCGTPT 389 YLAPEVLVSV399 GTAGYNRAVD409 CWSLGVILFI419 CLSGYPPFSE429 HRTQVSLKDQ 439 ITSGKYNFIP449 EVWAEVSEKA459 LDLVKKLLVV469 DPKARFTTEE479 ALRHPWLQDE 489 DMKRKFQDLL499 SEENESTALP509 QVLA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CWS or .CWS2 or .CWS3 or :3CWS;style chemicals stick;color identity;select .A:226 or .A:234 or .A:247 or .A:249 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:307 or .A:308 or .A:354 or .A:367; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1,4-Dihydro-[1,2,4]triazolo[1,5-a]benzimidazol-9-ium | Ligand Info | |||||
| Structure Description | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | PDB:4BDA | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [5] |
| PDB Sequence |
MSVYPKALRD
218 EYIMSKTLGS228 EVKLAFERKT242 CKKVAIKIIS252 KNVETEIEIL277 KKLNHPCIIK 287 IKNFFDAEDY297 YIVLELMEGG307 ELFDKVVGNK317 RLKEATCKLY327 FYQMLLAVQY 337 LHENGIIHRD347 LKPENVLLSS357 QEEDCLIKIT367 DFGHSKILET378 SLMRTLCGTP 388 TYLAPEVLVS398 VGTAGYNRAV408 DCWSLGVILF418 ICLSGYPPFS428 EHRTQVSLKD 438 QITSGKYNFI448 PEVWAEVSEK458 ALDLVKKLLV468 VDPKARFTTE478 EALRHPWLQD 488 EDMKRKFQDL498 LSEENESTAL508 PQVL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VFB or .VFB2 or .VFB3 or :3VFB;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:307 or .A:308 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-(4-(3-Hydroxyphenoxy)phenyl)-1h-Benzo[d]imidazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | PDB:4A9S | ||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | No | [3] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLEVKL236 AFERKTCKKV246 AIKIISKPAL268 NVETEIEILK278 KLNHPCIIKI 288 KNFFDAEDYY298 IVLELMEGGE308 LFDKVVGNKR318 LKEATCKLYF328 YQMLLAVQYL 338 HENGIIHRDL348 KPENVLLSSQ358 EEDCLIKITD368 FGHSKILTSL380 MRTLCGTPTY 390 LAPEVLVSVG400 TAGYNRAVDC410 WSLGVILFIC420 LSGYPPFSEH430 RTQVSLKDQI 440 TSGKYNFIPE450 VWAEVSEKAL460 DLVKKLLVVD470 PKARFTTEEA480 LRHPWLQDED 490 MKRKFQDLLS500 EENESTALPQ510 VLA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RU9 or .RU92 or .RU93 or :3RU9;style chemicals stick;color identity;select .A:226 or .A:234 or .A:236 or .A:247 or .A:249 or .A:273 or .A:286 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:351 or .A:352 or .A:354 or .A:367 or .A:368; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(Tert-Butyl)-3-(Quinoxalin-6-Yl)urea | Ligand Info | |||||
| Structure Description | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | PDB:4BDD | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | No | [5] |
| PDB Sequence |
MSVYPKALRD
218 EYIMSKTLEV234 KLAFERKTCK244 KVAIKIISKN269 VETEIEILKK279 LNHPCIIKIK 289 NFFDAEDYYI299 VLELMEGGEL309 FDKVVGNKRL319 KEATCKLYFY329 QMLLAVQYLH 339 ENGIIHRDLK349 PENVLLSSQE359 EDCLIKITDF369 GHSKILTSLM381 RTLCGTPTYL 391 APEVLVSVGT401 AGYNRAVDCW411 SLGVILFICL421 SGYPPFSEHR431 TQVSLKDQIT 441 SGKYNFIPEV451 WAEVSEKALD461 LVKKLLVVDP471 KARFTTEEAL481 RHPWLQDEDM 491 KRKFQDLLSE501 ENESTALPQV511 L
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z0O or .Z0O2 or .Z0O3 or :3Z0O;style chemicals stick;color identity;select .A:226 or .A:234 or .A:247 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-{[1-(4-Chlorobenzyl)piperidin-4-Yl]methoxy}phenyl)-1h-Benzimidazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | PDB:4A9T | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [3] |
| PDB Sequence |
MSVYPKALRD
218 EYIMSKTLGS228 GEVKLAFERK241 TCKKVAIKII251 SKPALNVETE273 IEILKKLNHP 283 CIIKIKNFFD293 AEDYYIVLEL303 MEGGELFDKV313 VGNKRLKEAT323 CKLYFYQMLL 333 AVQYLHENGI343 IHRDLKPENV353 LLSSQEEDCL363 IKITDFGHSK373 ILGETSLMRT 383 LCGTPTYLAP393 EVLVSVGTAG403 YNRAVDCWSL413 GVILFICLSG423 YPPFSEHRTQ 433 VSLKDQITSG443 KYNFIPEVWA453 EVSEKALDLV463 KKLLVVDPKA473 RFTTEEALRH 483 PWLQDEDMKR493 KFQDLLSEEN503 ESTALPQVLA513
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A9T or .A9T2 or .A9T3 or :3A9T;style chemicals stick;color identity;select .A:224 or .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:273 or .A:286 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:351 or .A:352 or .A:354 or .A:358 or .A:367 or .A:368; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS224
3.671
LEU226
3.719
GLY227
4.728
VAL234
3.831
ALA247
4.503
LYS249
2.877
GLU273
4.378
ILE286
4.255
LEU301
3.943
LEU303
4.201
MET304
3.161
|
|||||
| Ligand Name: 3-methyl-4-(thiophen-2-yl)-1H-pyrazol-5-amine | Ligand Info | |||||
| Structure Description | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | PDB:4BDH | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [5] |
| PDB Sequence |
SVYPKALRDE
219 YIMSKTLEVK235 LAFERKTCKK245 VAIKIISKNV270 ETEIEILKKL280 NHPCIIKIKN 290 FFDAEDYYIV300 LELMEGGELF310 DKVVGNKRLK320 EATCKLYFYQ330 MLLAVQYLHE 340 NGIIHRDLKP350 ENVLLSSQEE360 DCLIKITDFG370 HSKILGETSL380 MRTLCGTPTY 390 LAPEVLVSVG400 TAGYNRAVDC410 WSLGVILFIC420 LSGYPPFSEH430 RTQVSLKDQI 440 TSGKYNFIPE450 VWAEVSEKAL460 DLVKKLLVVD470 PKARFTTEEA480 LRHPWLQDED 490 MKRKFQDLLS500 EENESTALPQ510 VLA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WVI or .WVI2 or .WVI3 or :3WVI;style chemicals stick;color identity;select .A:226 or .A:234 or .A:247 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:307 or .A:308 or .A:354 or .A:367; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Methyl-5-phenyl-1H-pyrazole | Ligand Info | |||||
| Structure Description | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | PDB:4BDF | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [5] |
| PDB Sequence |
MSVYPKALRD
218 EYIMSKTLGG232 EVKLAFERKT242 CKKVAIKIIS252 KNVETEIEIL277 KKLNHPCIIK 287 IKNFFDAEDY297 YIVLELMEGG307 ELFDKVVGNK317 RLKEATCKLY327 FYQMLLAVQY 337 LHENGIIHRD347 LKPENVLLSS357 QEEDCLIKIT367 DFGHSKILGE377 TSLMRTLCGT 387 PTYLAPEVLV397 SVGTAGYNRA407 VDCWSLGVIL417 FICLSGYPPF427 SEHRTQVSLK 437 DQITSGKYNF447 IPEVWAEVSE457 KALDLVKKLL467 VVDPKARFTT477 EEALRHPWLQ 487 DEDMKRKFQD497 LLSEENESTA507 LPQVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H3R or .H3R2 or .H3R3 or :3H3R;style chemicals stick;color identity;select .A:226 or .A:234 or .A:247 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:307 or .A:308 or .A:354 or .A:367; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[2-Amino-5-(1,3-benzodioxol-4-yl)pyridin-3-yl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of Chk2 in complex with an inhibitor | PDB:2WTD | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [4] |
| PDB Sequence |
SVYPKALRDE
219 YIMSKTLGSE233 VKLAFERKTC243 KKVAIKIISK253 PALNVETEIE275 ILKKLNHPCI 285 IKIKNFFDAE295 DYYIVLELME305 GGELFDKVVG315 NKRLKEATCK325 LYFYQMLLAV 335 QYLHENGIIH345 RDLKPENVLL355 SSQEEDCLIK365 ITDFGHSKIL375 TSLMRTLCGT 387 PTYLAPEVLV397 SVGTAGYNRA407 VDCWSLGVIL417 FICLSGYPPF427 SEHRTQVSLK 437 DQITSGKYNF447 IPEVWAEVSE457 KALDLVKKLL467 VVDPKARFTT477 EEALRHPWLQ 487 DEDMKRKFQD497 LLSEENESTA507 LPQVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZZK or .ZZK2 or .ZZK3 or :3ZZK;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:273 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:307 or .A:308 or .A:351 or .A:352 or .A:354 or .A:367 or .A:368; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Pyridin-3-YL-2H-pyrazol-3-ylamine | Ligand Info | |||||
| Structure Description | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | PDB:4BDG | ||||
| Method | X-ray diffraction | Resolution | 2.84 Å | Mutation | No | [5] |
| PDB Sequence |
MSVYPKALRD
218 EYIMSKTLGS228 GEVKLAFERK241 TCKKVAIKII251 SKNVETEIEI276 LKKLNHPCII 286 KIKNFFDAED296 YYIVLELMEG306 GELFDKVVGN316 KRLKEATCKL326 YFYQMLLAVQ 336 YLHENGIIHR346 DLKPENVLLS356 SQEEDCLIKI366 TDFGHSKILG376 ETSLMRTLCG 386 TPTYLAPEVL396 VSVGTAGYNR406 AVDCWSLGVI416 LFICLSGYPP426 FSEHRTQVSL 436 KDQITSGKYN446 FIPEVWAEVS456 EKALDLVKKL466 LVVDPKARFT476 TEEALRHPWL 486 QDEDMKRKFQ496 DLLSEENEST506 ALPQVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P3J or .P3J2 or .P3J3 or :3P3J;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:307 or .A:308 or .A:354 or .A:367; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[2-Amino-5-(4-hydroxy-3-methoxyphenyl)pyridin-3-yl]benzamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR | PDB:2WTC | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [4] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLGSEV234 KLAFERKTCK244 KVAIKIISKP266 ALNVETEIEI276 LKKLNHPCII 286 KIKNFFDAED296 YYIVLELMEG306 GELFDKVVGN316 KRLKEATCKL326 YFYQMLLAVQ 336 YLHENGIIHR346 DLKPENVLLS356 SQEEDCLIKI366 TDFGHSKILT378 SLMRTLCGTP 388 TYLAPEVLVS398 VGTAGYNRAV408 DCWSLGVILF418 ICLSGYPPFS428 EHRTQVSLKD 438 QITSGKYNFI448 PEVWAEVSEK458 ALDLVKKLLV468 VDPKARFTTE478 EALRHPWLQD 488 EDMKRKFQDL498 LSEENESTAL508 PQVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VGM or .VGM2 or .VGM3 or :3VGM;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:273 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:311 or .A:351 or .A:352 or .A:354 or .A:358 or .A:367 or .A:368; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU226
3.054
GLY227
4.809
VAL234
3.934
ALA247
3.760
LYS249
3.026
GLU273
4.010
ILE286
4.216
LEU301
3.509
GLU302
3.157
LEU303
3.455
MET304
2.710
|
|||||
| Ligand Name: N-(furan-2-ylmethyl)quinoxaline-6-carboxamide | Ligand Info | |||||
| Structure Description | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | PDB:4BDC | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [5] |
| PDB Sequence |
SVYPKALRDE
219 YIMSKTLGSE233 VKLAFERKTC243 KKVAIKIISK253 NVETEIEILK278 KLNHPCIIKI 288 KNFFDAEDYY298 IVLELMEGGE308 LFDKVVGNKR318 LKEATCKLYF328 YQMLLAVQYL 338 HENGIIHRDL348 KPENVLLSSQ358 EEDCLIKITD368 FGHSKILETS379 LMRTLCGTPT 389 YLAPEVLVSV399 GTAGYNRAVD409 CWSLGVILFI419 CLSGYPPFSE429 HRTQVSLKDQ 439 ITSGKYNFIP449 EVWAEVSEKA459 LDLVKKLLVV469 DPKARFTTEE479 ALRHPWLQDE 489 DMKRKFQDLL499 SEENESTALP509 QVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ODH or .ODH2 or .ODH3 or :3ODH;style chemicals stick;color identity;select .A:226 or .A:234 or .A:236 or .A:247 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:354 or .A:367; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Cyclopropyl-4-(Furan-2-Yl)-1h-Pyrazolo[3,4-B]pyridine | Ligand Info | |||||
| Structure Description | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | PDB:4BDJ | ||||
| Method | X-ray diffraction | Resolution | 3.01 Å | Mutation | No | [5] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLGEVK235 LAFERKTCKK245 VAIKIISKNV270 ETEIEILKKL280 NHPCIIKIKN 290 FFDAEDYYIV300 LELMEGGELF310 DKVVGNKRLK320 EATCKLYFYQ330 MLLAVQYLHE 340 NGIIHRDLKP350 ENVLLSSQEE360 DCLIKITDFG370 HSKILETSLM381 RTLCGTPTYL 391 APEVLVSVGT401 AGYNRAVDCW411 SLGVILFICL421 SGYPPFSEHR431 TQVSLKDQIT 441 SGKYNFIPEV451 WAEVSEKALD461 LVKKLLVVDP471 KARFTTEEAL481 RHPWLQDEDM 491 KRKFQDLLSE501 ENESTALPQV511 LA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z2M or .Z2M2 or .Z2M3 or :3Z2M;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:307 or .A:308 or .A:354 or .A:367; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide | Ligand Info | |||||
| Structure Description | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | PDB:4BDK | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | No | [5] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLGGEV234 KLAFERKTCK244 KVAIKIISKA267 LNVETEIEIL277 KKLNHPCIIK 287 IKNFFDAEDY297 YIVLELMEGG307 ELFDKVVGNK317 RLKEATCKLY327 FYQMLLAVQY 337 LHENGIIHRD347 LKPENVLLSS357 QEEDCLIKIT367 DFGHSKILGE377 TSLMRTLCGT 387 PTYLAPEVLV397 SVGTAGYNRA407 VDCWSLGVIL417 FICLSGYPPF427 SEHRTQVSLK 437 DQITSGKYNF447 IPEVWAEVSE457 KALDLVKKLL467 VVDPKARFTT477 EEALRHPWLQ 487 DEDMKRKFQD497 LLSEENESTA507 LPQVLA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RQQ or .RQQ2 or .RQQ3 or :3RQQ;style chemicals stick;color identity;select .A:226 or .A:234 or .A:236 or .A:245 or .A:247 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:354 or .A:367; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{4-[(3s)-Pyrrolidin-3-Ylamino]quinazolin-2-Yl}phenol | Ligand Info | |||||
| Structure Description | Co-crystal structure of a small molecule inhibitor bound to the kinase domain of Chk2 | PDB:2XM8 | ||||
| Method | X-ray diffraction | Resolution | 3.40 Å | Mutation | No | [2] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLGEVK235 LAFERKTCKK245 VAIKINVETE273 IEILKKLNHP283 CIIKIKNFFD 293 AEDYYIVLEL303 MEGGELFDKV313 VGNKRLKEAT323 CKLYFYQMLL333 AVQYLHENGI 343 IHRDLKPENV353 LLSSQEEDCL363 IKITDFGHSK373 ILTSLMRTLC385 GYLAPEVLVS 398 VGTAGYNRAV408 DCWSLGVILF418 ICLSGYPPFS428 EHRTQVSLKD438 QITSGKYNFI 448 PEVWAEVSEK458 ALDLVKKLLV468 VDPKARFTTE478 EALRHPWLQD488 EDMKRKFQDL 498 LSEEN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B4W or .B4W2 or .B4W3 or :3B4W;style chemicals stick;color identity;select .A:226 or .A:232 or .A:233 or .A:234 or .A:247 or .A:286 or .A:301 or .A:302 or .A:303 or .A:304 or .A:307 or .A:308 or .A:351 or .A:352 or .A:354 or .A:367 or .A:368; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (E)-5-(1-(2-Carbamimidoylhydrazono)ethyl)-N-(1h-Indol-6-Yl)-1h-Indole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Structural analysis of checkpoint kinase 2 in complex with inhibitor PV1322 | PDB:2YIQ | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [6] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLGGEV234 KLAFERKTCK244 KVAIKIISKV270 ETEIEILKKL280 NHPCIIKIKN 290 FFDAEDYYIV300 LELMEGGELF310 DKVVGNKRLK320 EATCKLYFYQ330 MLLAVQYLHE 340 NGIIHRDLKP350 ENVLLSSQEE360 DCLIKITDFG370 HSKILGETSL380 MRTLCGTPTY 390 LAPEVLVSVG400 TAGYNRAVDC410 WSLGVILFIC420 LSGYPPFSEH430 RTQVSLKDQI 440 TSGKYNFIPE450 VWAEVSEKAL460 DLVKKLLVVD470 PKARFTTEEA480 LRHPWLQDED 490 MKRKFQDLLS500 EENESTALPQ510
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YIQ or .YIQ2 or .YIQ3 or :3YIQ;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:251 or .A:273 or .A:277 or .A:299 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:351 or .A:352 or .A:354 or .A:367 or .A:368 or .A:369 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU226
3.460
GLY227
4.330
VAL234
3.823
ALA247
3.984
LYS249
3.813
ILE251
3.551
GLU273
2.598
LEU277
4.582
ILE299
4.260
LEU301
3.631
LEU303
4.065
MET304
2.788
|
|||||
| Ligand Name: Diacetyldiphenylurea bisguanylhydrazone | Ligand Info | |||||
| Structure Description | Crystal structure of Chk2 in complex with NSC 109555, a specific inhibitor | PDB:2W0J | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [7] |
| PDB Sequence |
SVYPKALRDE
219 YIMSKTLGSG232 EVKLAFERKT242 CKKVAIKIIS252 KNVETEIEIL277 KKLNHPCIIK 287 IKNFFDAEDY297 YIVLELMEGG307 ELFDKVVGNK317 RLKEATCKLY327 FYQMLLAVQY 337 LHENGIIHRD347 LKPENVLLSS357 QEEDCLIKIT367 DFGHSKILTS379 LMRTLCGTPT 389 YLAPEVLVSV399 GTAGYNRAVD409 CWSLGVILFI419 CLSGYPPFSE429 HRTQVSLKDQ 439 ITSGKYNFIP449 EVWAEVSEKA459 LDLVKKLLVV469 DPKARFTTEE479 ALRHPWLQDE 489 DMKRKFQDLL499 SEENETALPQ510
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZAT or .ZAT2 or .ZAT3 or :3ZAT;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:251 or .A:273 or .A:277 or .A:286 or .A:299 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:311 or .A:352 or .A:354 or .A:358 or .A:367 or .A:368 or .A:369 or .A:370; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU226
3.728
GLY227
4.608
VAL234
3.828
ALA247
4.603
LYS249
3.702
ILE251
3.691
GLU273
2.702
LEU277
4.391
ILE286
4.911
ILE299
4.420
LEU301
3.346
LEU303
4.140
MET304
2.725
|
|||||
| Ligand Name: N-{4-[(1E)-N-1H-Imidazol-2-ylethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 2 in complex with inhibitor PV1115 | PDB:2YCQ | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [8] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLGSGA230 CGEVKLAFER240 KTCKKVAIKI250 ISKNVETEIE275 ILKKLNHPCI 285 IKIKNFFDAE295 DYYIVLELME305 GGELFDKVVG315 NKRLKEATCK325 LYFYQMLLAV 335 QYLHENGIIH345 RDLKPENVLL355 SSQEEDCLIK365 ITDFGHSKIL375 GETSLMRTLC 385 GTPTYLAPEV395 LVSVGTAGYN405 RAVDCWSLGV415 ILFICLSGYP425 PFSEHRTQVS 435 LKDQITSGKY445 NFIPEVWAEV455 SEKALDLVKK465 LLVVDPKARF475 TTEEALRHPW 485 LQDEDMKRKF495 QDLLSEENES505 TALPQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UPX or .UPX2 or .UPX3 or :3UPX;style chemicals stick;color identity;select .A:226 or .A:227 or .A:231 or .A:234 or .A:247 or .A:249 or .A:251 or .A:270 or .A:273 or .A:277 or .A:286 or .A:299 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:307 or .A:308 or .A:354 or .A:367 or .A:368 or .A:369 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU226
3.493
GLY227
4.664
CYS231
3.797
VAL234
3.675
ALA247
3.833
LYS249
3.712
ILE251
3.578
VAL270
4.783
GLU273
2.674
LEU277
4.529
ILE286
3.919
ILE299
4.135
|
|||||
| Ligand Name: N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Cellular inhibition of checkpoint kinase 2 and potentiation of cytotoxic drugs by novel Chk2 inhibitor PV1019 | PDB:2W7X | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [9] |
| PDB Sequence |
SVYPKALRDE
219 YIMSKTLGSG229 AGEVKLAFER240 KTCKKVAIKI250 ISKNVETEIE275 ILKKLNHPCI 285 IKIKNFFDAE295 DYYIVLELME305 GGELFDKVVG315 NKRLKEATCK325 LYFYQMLLAV 335 QYLHENGIIH345 RDLKPENVLL355 SSQEEDCLIK365 ITDFGHSKIL375 GETSLMRTLC 385 GTPTYLAPEV395 LVSVGTAGYN405 RAVDCWSLGV415 ILFICLSGYP425 PFSEHRTQVS 435 LKDQITSGKY445 NFIPEVWAEV455 SEKALDLVKK465 LLVVDPKARF475 TTEEALRHPW 485 LQDEDMKRKF495 QDLLSEENES505 TALPQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D1A or .D1A2 or .D1A3 or :3D1A;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:251 or .A:273 or .A:277 or .A:299 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:354 or .A:367 or .A:368 or .A:369 or .A:370; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU226
3.663
GLY227
4.672
VAL234
3.772
ALA247
3.892
LYS249
3.782
ILE251
3.560
GLU273
2.862
LEU277
4.566
ILE299
4.059
LEU301
3.490
GLU302
4.972
|
|||||
| Ligand Name: (E)-N-(5-(2-Carbamimidoylhydrazono)-5,6,7,8-Tetrahydronaphthalen-2-Yl)-7-Nitro-1h-Indole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Structural analysis of checkpoint kinase 2 in complex with inhibitor PV1352 | PDB:2YIR | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [6] |
| PDB Sequence |
SVYPKALRDE
219 YIMSKTLGSG229 ACGEVKLAFE239 RKTCKKVAIK249 IISKLNVETE273 IEILKKLNHP 283 CIIKIKNFFD293 AEDYYIVLEL303 MEGGELFDKV313 VGNKRLKEAT323 CKLYFYQMLL 333 AVQYLHENGI343 IHRDLKPENV353 LLSSQEEDCL363 IKITDFGHSK373 ILGETSLMRT 383 LCGTPTYLAP393 EVLVSVGTAG403 YNRAVDCWSL413 GVILFICLSG423 YPPFSEHRTQ 433 VSLKDQITSG443 KYNFIPEVWA453 EVSEKALDLV463 KKLLVVDPKA473 RFTTEEALRH 483 PWLQDEDMKR493 KFQDLLSEEN503 ESTALP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YIR or .YIR2 or .YIR3 or :3YIR;style chemicals stick;color identity;select .A:226 or .A:227 or .A:231 or .A:234 or .A:247 or .A:249 or .A:251 or .A:270 or .A:273 or .A:277 or .A:286 or .A:288 or .A:299 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:307 or .A:308 or .A:354 or .A:367 or .A:368 or .A:369 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU226
3.544
GLY227
4.620
CYS231
3.823
VAL234
3.727
ALA247
3.686
LYS249
3.764
ILE251
3.544
VAL270
4.818
GLU273
2.812
LEU277
4.192
ILE286
4.356
ILE288
4.345
ILE299
4.229
|
|||||
| Ligand Name: 1,3-Bis{4-[(1e)-N-(4,5-Dihydro-1h-Imidazol-2-Yl)ethanehydrazonoyl]phenyl}urea | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 2 in complex with inhibitor PV976 | PDB:2YCR | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [8] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLGSGE233 VKLAFERKTC243 KKVAIKIISK253 NVETEIEILK278 KLNHPCIIKI 288 KNFFDAEDYY298 IVLELMEGGE308 LFDKVVGNKR318 LKEATCKLYF328 YQMLLAVQYL 338 HENGIIHRDL348 KPENVLLSSQ358 EEDCLIKITD368 FGHSKILGET378 SLMRTLCGTP 388 TYLAPEVLVS398 VGTAGYNRAV408 DCWSLGVILF418 ICLSGYPPFS428 EHRTQVSLKD 438 QITSGKYNFI448 PEVWAEVSEK458 ALDLVKKLLV468 VDPKARFTTE478 EALRHPWLQD 488 EDMKRKFQDL498 LSEENESTAK508 PQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HCW or .HCW2 or .HCW3 or :3HCW;style chemicals stick;color identity;select .A:224 or .A:225 or .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:251 or .A:273 or .A:277 or .A:286 or .A:299 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:354 or .A:367 or .A:368 or .A:369 or .A:370; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS224
3.665
THR225
4.253
LEU226
3.166
GLY227
4.306
VAL234
3.247
ALA247
4.885
LYS249
3.367
ILE251
3.741
GLU273
2.587
LEU277
4.234
ILE286
4.888
ILE299
4.634
|
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| Ligand Name: N-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Structural analysis of checkpoint kinase 2 in complex with PV1162, a novel inhibitor | PDB:2YIT | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [6] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLGSGA230 CGEVKLAFER240 KTCKKVAIKI250 ISKLNVETEI274 EILKKLNHPC 284 IIKIKNFFDA294 EDYYIVLELM304 EGGELFDKVV314 GNKRLKEATC324 KLYFYQMLLA 334 VQYLHENGII344 HRDLKPENVL354 LSSQEEDCLI364 KITDFGHSKI374 LGETSLMRTL 384 CGTPTYLAPE394 VLVSVGTAGY404 NRAVDCWSLG414 VILFICLSGY424 PPFSEHRTQV 434 SLKDQITSGK444 YNFIPEVWAE454 VSEKALDLVK464 KLLVVDPKAR474 FTTEEALRHP 484 WLQDEDMKRK494 FQDLLSEENE504 STALPQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YIT or .YIT2 or .YIT3 or :3YIT;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:251 or .A:273 or .A:274 or .A:277 or .A:286 or .A:288 or .A:299 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:354 or .A:367 or .A:368 or .A:369 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU226
3.528
GLY227
4.440
VAL234
3.570
ALA247
4.226
LYS249
3.832
ILE251
3.658
GLU273
2.793
ILE274
4.106
LEU277
3.637
ILE286
3.874
ILE288
3.742
ILE299
4.059
|
|||||
| Ligand Name: N-{4-[(1E)-N-Carbamimidoylethanehydrazonoyl]phenyl}-1H-indole-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 2 in complex with PV788 | PDB:2YCS | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [8] |
| PDB Sequence |
SVYPKALRDE
219 YIMSKTLGSG232 EVKLAFERKT242 CKKVAIKIIS252 KNVETEIEIL277 KKLNHPCIIK 287 IKNFFDAEDY297 YIVLELMEGG307 ELFDKVVGNK317 RLKEATCKLY327 FYQMLLAVQY 337 LHENGIIHRD347 LKPENVLLSS357 QEEDCLIKIT367 DFGHSKILTS379 LMRTLCGTPT 389 YLAPEVLVSV399 GTAGYNRAVD409 CWSLGVILFI419 CLSGYPPFSE429 HRTQVSLKDQ 439 ITSGKYNFIP449 EVWAEVSEKA459 LDLVKKLLVV469 DPKARFTTEE479 ALRHPWLQDE 489 DMKRKFQDLL499 SEENESTALP509 Q
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NXP or .NXP2 or .NXP3 or :3NXP;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:251 or .A:273 or .A:277 or .A:299 or .A:301 or .A:303 or .A:304 or .A:305 or .A:307 or .A:308 or .A:354 or .A:367 or .A:368 or .A:369 or .A:370; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU226
3.618
GLY227
4.956
VAL234
3.538
ALA247
4.277
LYS249
3.776
ILE251
3.803
GLU273
2.633
LEU277
4.509
ILE299
4.428
LEU301
3.379
|
|||||
| Ligand Name: (2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Checkpoint Kinase 2 in complex with Inhibitor PV1531 | PDB:2YCF | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [8] |
| PDB Sequence |
SVYPKALRDE
219 YIMSKTLGSG229 ACGEVKLAFE239 RKTCKKVAIK249 IISKNVETEI274 EILKKLNHPC 284 IIKIKNFFDA294 EDYYIVLELM304 EGGELFDKVV314 GNKRLKEATC324 KLYFYQMLLA 334 VQYLHENGII344 HRDLKPENVL354 LSSQEEDCLI364 KITDFGHSKI374 LGETSLMRTL 384 CGTPTYLAPE394 VLVSVGTAGY404 NRAVDCWSLG414 VILFICLSGY424 PPFSEHRTQV 434 SLKDQITSGK444 YNFIPEVWAE454 VSEKALDLVK464 KLLVVDPKAR474 FTTEEALRHP 484 WLQDEDMKRK494 FQDLLSEENE504 STALPQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YCF or .YCF2 or .YCF3 or :3YCF;style chemicals stick;color identity;select .A:224 or .A:225 or .A:226 or .A:227 or .A:231 or .A:234 or .A:247 or .A:249 or .A:251 or .A:273 or .A:277 or .A:299 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:351 or .A:352 or .A:354 or .A:367 or .A:368 or .A:369 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS224
3.681
THR225
4.727
LEU226
2.804
GLY227
4.557
CYS231
2.988
VAL234
3.703
ALA247
4.584
LYS249
3.856
ILE251
3.477
GLU273
2.577
LEU277
4.676
ILE299
4.245
LEU301
3.932
|
|||||
| Ligand Name: N-[4-[(E)-N-[(Z)-[amino-(hydroxyamino)methylidene]amino]-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Structural analysis of checkpoint kinase 2 (Chk2) in complex with inhibitor PV1533 | PDB:2XK9 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [8] |
| PDB Sequence |
VYPKALRDEY
220 IMSKTLGSGA230 GEVKLAFERK241 TCKKVAIKII251 SKNVETEIEI276 LKKLNHPCII 286 KIKNFFDAED296 YYIVLELMEG306 GELFDKVVGN316 KRLKEATCKL326 YFYQMLLAVQ 336 YLHENGIIHR346 DLKPENVLLS356 SQEEDCLIKI366 TDFGHSKILG376 ETSLMRTLCG 386 TPTYLAPEVL396 VSVGTAGYNR406 AVDCWSLGVI416 LFICLSGYPP426 FSEHRTQVSL 436 KDQITSGKYN446 FIPEVWAEVS456 EKALDLVKKL466 LVVDPKARFT476 TEEALRHPWL 486 QDEDMKRKFQ496 DLLSEENEST506 ALPQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XK9 or .XK92 or .XK93 or :3XK9;style chemicals stick;color identity;select .A:226 or .A:227 or .A:234 or .A:247 or .A:249 or .A:251 or .A:273 or .A:277 or .A:299 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:307 or .A:308 or .A:354 or .A:367 or .A:368 or .A:369 or .A:370; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU226
3.638
GLY227
4.505
VAL234
3.678
ALA247
4.132
LYS249
3.624
ILE251
3.637
GLU273
2.693
LEU277
4.541
ILE299
4.298
LEU301
3.528
LEU303
3.285
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Trans-activation of the DNA-damage signalling protein kinase Chk2 by T-loop exchange. EMBO J. 2006 Jul 12;25(13):3179-90. | ||||
| REF 2 | Structure-based design of potent and selective 2-(quinazolin-2-yl)phenol inhibitors of checkpoint kinase 2. J Med Chem. 2011 Jan 27;54(2):580-90. | ||||
| REF 3 | Benzimidazole inhibitors of the protein kinase CHK2: clarification of the binding mode by flexible side chain docking and protein-ligand crystallography. Bioorg Med Chem. 2012 Nov 15;20(22):6630-9. | ||||
| REF 4 | Identification and characterisation of 2-aminopyridine inhibitors of checkpoint kinase 2. Bioorg Med Chem. 2010 Jan 15;18(2):707-18. | ||||
| REF 5 | Fragment-based screening maps inhibitor interactions in the ATP-binding site of checkpoint kinase 2. PLoS One. 2013 Jun 12;8(6):e65689. | ||||
| REF 6 | X-ray structures of checkpoint kinase 2 in complex with inhibitors that target its gatekeeper-dependent hydrophobic pocket. FEBS Lett. 2011 Oct 20;585(20):3245-9. | ||||
| REF 7 | Crystal structure of checkpoint kinase 2 in complex with NSC 109555, a potent and selective inhibitor. Protein Sci. 2009 Jan;18(1):92-100. | ||||
| REF 8 | Structural characterization of inhibitor complexes with checkpoint kinase 2 (Chk2), a drug target for cancer therapy. J Struct Biol. 2011 Dec;176(3):292-301. | ||||
| REF 9 | Cellular inhibition of checkpoint kinase 2 (Chk2) and potentiation of camptothecins and radiation by the novel Chk2 inhibitor PV1019 [7-nitro-1H-indole-2-carboxylic acid {4-[1-(guanidinohydrazone)-ethyl]-phenyl}-amide]. J Pharmacol Exp Ther. 2009 Dec;331(3):816-26. | ||||
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