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Structure paper

TitleDevelopment of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 3768-3782, Year 2013
Publish dateFeb 15, 2011 (structure data deposition date)
AuthorsSchonbrunn, E. / Betzi, S. / Alam, R. / Martin, M.P. / Becker, A. / Han, H. / Francis, R. / Chakrasali, R. / Jakkaraj, S. / Kazi, A. ...Schonbrunn, E. / Betzi, S. / Alam, R. / Martin, M.P. / Becker, A. / Han, H. / Francis, R. / Chakrasali, R. / Jakkaraj, S. / Kazi, A. / Sebti, S.M. / Cubitt, C.L. / Gebhard, A.W. / Hazlehurst, L.A. / Tash, J.S. / Georg, G.I.
External linksJ. Med. Chem. / PubMed:23600925
MethodsX-ray diffraction
Resolution1.42 - 2.1 Å
Structure data

PDB-3qqk:
CDK2 in complex with inhibitor L4
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-3qtq:
CDK2 in complex with inhibitor RC-1-137
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3qtr:
CDK2 in complex with inhibitor RC-1-148
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3qts:
CDK2 in complex with inhibitor RC-2-12
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3qtu:
CDK2 in complex with inhibitor RC-2-132
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-3qtw:
CDK2 in complex with inhibitor RC-2-13
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3qtx:
CDK2 in complex with inhibitor RC-2-35
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3qtz:
CDK2 in complex with inhibitor RC-2-36
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3qu0:
CDK2 in complex with inhibitor RC-2-38
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3qxp:
CDK2 in complex with inhibitor RC-3-89
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3r8u:
CDK2 in complex with inhibitor RC-1-132
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3r8v:
CDK2 in complex with inhibitor RC-1-135
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3r8z:
CDK2 in complex with inhibitor RC-1-136
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3r9d:
CDK2 in complex with inhibitor RC-2-135
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3r9h:
CDK2 in complex with inhibitor RC-2-142
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3r9n:
CDK2 in complex with inhibitor RC-2-21
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3r9o:
CDK2 in complex with inhibitor RC-2-143
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3rah:
CDK2 in complex with inhibitor RC-2-22
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3rak:
CDK2 in complex with inhibitor RC-2-32
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3ral:
CDK2 in complex with inhibitor RC-2-34
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3rjc:
CDK2 in complex with inhibitor L4-12
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3rk5:
CDK2 in complex with inhibitor RC-2-72
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3rk7:
CDK2 in complex with inhibitor RC-2-71
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3rk9:
CDK2 in complex with inhibitor RC-2-74
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3rkb:
CDK2 in complex with inhibitor RC-2-73
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3rmf:
CDK2 in complex with inhibitor RC-2-33
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3rni:
CDK2 in complex with inhibitor RC-3-86
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3rpr:
CDK2 in complex with inhibitor RC-2-49
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3rpv:
CDK2 in complex with inhibitor RC-2-88
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3rpy:
CDK2 in complex with inhibitor RC-2-40
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3rzb:
CDK2 in complex with inhibitor RC-2-23
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3s00:
CDK2 in complex with inhibitor L4-14
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3s0o:
CDK2 in complex with inhibitor RC-1-138
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3s1h:
CDK2 in complex with inhibitor RC-2-39
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3sqq:
CDK2 in complex with inhibitor RC-3-96
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-4gcj:
CDK2 in complex with inhibitor RC-3-89
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-X02:
[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone

ChemComp-HOH:
WATER

ChemComp-X35:
[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone

ChemComp-X36:
[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](phenyl)methanone

ChemComp-X46:
[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone

ChemComp-X44:
4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

ChemComp-X3A:
[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone

ChemComp-X43:
4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

ChemComp-X42:
4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

ChemComp-X40:
4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

ChemComp-X64:
4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

ChemComp-Z31:
[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone

ChemComp-Z62:
[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone

ChemComp-Z63:
[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-4-yl)methanone

ChemComp-X6B:
4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide

ChemComp-Z67:
4-amino-N-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide

ChemComp-Z68:
[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone

ChemComp-Z71:
4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide

ChemComp-O1Z:
[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone

ChemComp-03Z:
4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide

ChemComp-04Z:
4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

ChemComp-06Z:
{4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone

ChemComp-07Z:
4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid

ChemComp-08Z:
4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide

ChemComp-09Z:
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone

ChemComp-12Z:
[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone

ChemComp-20Z:
4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

ChemComp-21Z:
3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide

ChemComp-25Z:
[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone

ChemComp-26Z:
4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

ChemComp-27Z:
4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide

ChemComp-02Z:
4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide

ChemComp-Z60:
[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone

ChemComp-50Z:
[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone

ChemComp-56Z:
4-{[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

ChemComp-99Z:
4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / protein kinase / inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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