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Structure paper

TitleStructure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
Journal, issue, pagesTo be Published
Publish dateFeb 2, 2011 (structure data deposition date)
AuthorsSchonbrunn, E. / Becker, A. / Betzi, S. / Alam, R. / Han, H. / Rawle, F. / Katta, V. / Jakkaraj, J. / Chakrasali, R. / Neelam, S. ...Schonbrunn, E. / Becker, A. / Betzi, S. / Alam, R. / Han, H. / Rawle, F. / Katta, V. / Jakkaraj, J. / Chakrasali, R. / Neelam, S. / Hook, D. / Tash, J. / Georg, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.6 - 2 Å
Structure data

PDB-3ql8:
CDK2 in complex with inhibitor JWS-6-260
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3qqf:
CDK2 in complex with inhibitor L1
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3qqg:
CDK2 in complex with inhibitor L2-5
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3qqh:
CDK2 in complex with inhibitor L2-2
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-3qqj:
CDK2 in complex with inhibitor L2
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3qql:
CDK2 in complex with inhibitor L3
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3qrt:
CDK2 in complex with inhibitor NSK-MC2-55
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3qru:
CDK2 in complex with inhibitor NSK-MC1-12
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3qwj:
CDK2 in complex with inhibitor KVR-1-142
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3qwk:
CDK2 in complex with inhibitor KVR-1-150
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3qx2:
CDK2 in complex with inhibitor KVR-1-190
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3qx4:
CDK2 in complex with inhibitor KVR-1-78
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-3qxo:
CDK2 in complex with inhibitor KVR-1-84
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3qzf:
CDK2 in complex with inhibitor JWS-6-52
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3qzg:
CDK2 in complex with inhibitor JWS-6-76
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3qzh:
CDK2 in complex with inhibitor KVR-1-124
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3qzi:
CDK2 in complex with inhibitor KVR-1-126
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3r1q:
CDK2 in complex with inhibitor KVR-1-102
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3r1s:
CDK2 in complex with inhibitor KVR-1-127
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3r1y:
CDK2 in complex with inhibitor KVR-1-134
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3r28:
CDK2 in complex with inhibitor KVR-1-140
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3r6x:
CDK2 in complex with inhibitor KVR-1-158
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3r71:
CDK2 in complex with inhibitor KVR-1-162
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3r73:
CDK2 in complex with inhibitor KVR-1-164
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3r7e:
CDK2 in complex with inhibitor KVR-1-67
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3r7i:
CDK2 in complex with inhibitor KVR-1-74
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3r7u:
CDK2 in complex with inhibitor KVR-1-75
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3r7v:
CDK2 in complex with inhibitor KVR-1-9
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3r7y:
CDK2 in complex with inhibitor KVR-2-88
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3r83:
CDK2 in complex with inhibitor KVR-2-92
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3r8l:
CDK2 in complex with inhibitor L3-4
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3r8m:
CDK2 in complex with inhibitor L3-3
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3r8p:
CDK2 in complex with inhibitor NSK-MC1-6
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3rai:
CDK2 in complex with inhibitor KVR-1-160
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3rm6:
CDK2 in complex with inhibitor KVR-2-80
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-3rm7:
CDK2 in complex with inhibitor KVR-1-91
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3roy:
CDK2 in complex with inhibitor KVR-1-154
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3rpo:
CDK2 in complex with inhibitor KVR-1-156
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-X01:
3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile

ChemComp-HOH:
WATER / Water

ChemComp-X07:
5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

ChemComp-X06:
4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol

ChemComp-PO4:
PHOSPHATE ION / Phosphate

ChemComp-X0A:
2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol

ChemComp-X11:
2-(4,6-diamino-1,3,5-triazin-2-yl)phenol

ChemComp-X03:
(5R)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide

ChemComp-X14:
(5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

ChemComp-X19:
(5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

ChemComp-X6A:
2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nitrobenzamide

ChemComp-X62:
4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-nitrobenzamide

ChemComp-X63:
2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-[(2-hydroxyethyl)amino]-5-nitrobenzamide

ChemComp-X4B:
4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

ChemComp-X65:
5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide

ChemComp-X66:
2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol

ChemComp-X67:
2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol

ChemComp-X69:
4-methoxy-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

ChemComp-X72:
4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzamide

ChemComp-X75:
4-chloro-2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide

ChemComp-X73:
2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide

ChemComp-X76:
2-[(pyridin-3-ylmethyl)amino]benzamide

ChemComp-XA0:
4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide

ChemComp-X84:
4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

ChemComp-X86:
4-[(3-methoxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

ChemComp-X87:
4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

ChemComp-X88:
5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide

ChemComp-X9I:
4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid

ChemComp-X96:
2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide

ChemComp-Z02:
5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide

ChemComp-Z04:
2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nitrobenzamide

ChemComp-Z14:
4-(4-aminopiperidin-1-yl)-2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitrobenzamide

ChemComp-Z30:
(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide

ChemComp-Z19:
1H-indazole-3-carbohydrazide

ChemComp-Z46:
(5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide

ChemComp-X85:
4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

ChemComp-18Z:
2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2-(piperazin-1-yl)ethyl]amino}benzamide

ChemComp-19Z:
2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide

ChemComp-22Z:
4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

ChemComp-24Z:
4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid

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

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