3ZOC
 
 | | Crystal structure of FMN-binding protein (NP_142786.1) from Pyrococcus horikoshii with bound p-hydroxybenzaldehyde | | Descriptor: | FLAVIN MONONUCLEOTIDE, FMN-BINDING PROTEIN, P-HYDROXYBENZALDEHYDE | | Authors: | Pavkov-Keller, T, Steinkellner, G, Gruber, C.C, Steiner, K, Winkler, C, Schwamberger, O, Schwab, H, Faber, K, Gruber, K. | | Deposit date: | 2013-02-21 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations.
Nat.Commun., 5, 2014
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1BN3
 | | CARBONIC ANHYDRASE II INHIBITOR | | Descriptor: | 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFINAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | | Deposit date: | 1998-07-31 | | Release date: | 1999-05-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II.
Protein Sci., 7, 1998
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1BNN
 | | CARBONIC ANHYDRASE II INHIBITOR | | Descriptor: | 3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | | Deposit date: | 1998-07-30 | | Release date: | 1999-05-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II.
Protein Sci., 7, 1998
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6MWQ
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2WPA
 | | Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE, ... | | Authors: | Brasca, M.G, Albanese, C, Alzani, R, Amici, R, Avanzi, N, Ballinari, D, Bischoff, J, Borghi, D, Casale, E, Croci, V, Fiorentini, F, Isacchi, A, Mercurio, C, Nesi, M, Orsini, P, Pastori, W, Pesenti, E, Pevarello, P, Roussel, P, Varasi, M, Volpi, D, Vulpetti, A, Ciomei, M. | | Deposit date: | 2009-08-03 | | Release date: | 2010-02-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Optimization of 6,6-Dimethyl Pyrrolo[3,4-C]Pyrazoles: Identification of Pha-793887, a Potent Cdk Inhibitor Suitable for Intravenous Dosing.
Bioorg.Med.Chem., 18, 2010
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4XO6
 | | Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 in complex with NADP+, 5alpha-androstan-3,17-dione and (3beta, 5alpha)-3-hydroxyandrostan-17-one | | Descriptor: | (3Beta,5alpha)-3-Hydroxyandrostan-17-one, 1,2-ETHANEDIOL, 5ALPHA-ANDROSTAN-3,17-DIONE, ... | | Authors: | Zhang, B, Hu, X.-J, Lin, S.-X. | | Deposit date: | 2015-01-16 | | Release date: | 2016-02-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Human 3 alpha-hydroxysteroid dehydrogenase type 3: structural clues of 5 alpha-DHT reverse binding and enzyme down-regulation decreasing MCF7 cell growth.
Biochem.J., 473, 2016
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3ZOG
 | | Crystal structure of FMN-binding protein (NP_142786.1) from Pyrococcus horikoshii with bound 1-Cyclohex-2-enone | | Descriptor: | FLAVIN MONONUCLEOTIDE, FMN-BINDING PROTEIN, cyclohex-2-en-1-one | | Authors: | Pavkov-Keller, T, Steinkellner, G, Gruber, C.C, Steiner, K, Winkler, C, Schwamberger, O, Schwab, H, Faber, K, Gruber, K. | | Deposit date: | 2013-02-21 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations.
Nat.Commun., 5, 2014
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3ZOE
 | | Crystal structure of FMN-binding protein (YP_005476) from Thermus thermophilus with bound p-hydroxybenzaldehyde | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVOREDOXIN, P-HYDROXYBENZALDEHYDE | | Authors: | Pavkov-Keller, T, Steinkellner, G, Gruber, C.C, Steiner, K, Winkler, C, Schwamberger, O, Schwab, H, Faber, K, Gruber, K. | | Deposit date: | 2013-02-21 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations.
Nat.Commun., 5, 2014
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2WIH
 | | STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125 | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ... | | Authors: | Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M. | | Deposit date: | 2009-05-13 | | Release date: | 2009-07-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
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2WMB
 | | Structural and thermodynamic consequences of cyclization of peptide ligands for the recruitment site of cyclin A | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, LINEAR RKLFD, ... | | Authors: | Robertson, G.F, Endicott, J.A, Noble, M.E.M, McDonnell, J.M. | | Deposit date: | 2009-06-30 | | Release date: | 2010-09-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and Thermodynamic Consequences of Cyclization of Peptide Ligands for the Recruitment Site of Cyclin A
To be Published
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2WXV
 | | Structure of CDK2-CYCLIN A with a Pyrazolo(4,3-h) quinazoline-3- carboxamide inhibitor | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ... | | Authors: | Traquandi, G, Ciomei, M, Ballinari, D, Casale, E, Colombo, N, Croci, V, Fiorentini, F, Isacchi, A, Longo, A, Mercurio, C, Panzeri, A, Pastori, W, Pevarello, P, Volpi, D, Roussel, P, Vulpetti, A, Brasca, M.G. | | Deposit date: | 2009-11-10 | | Release date: | 2010-02-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of Potent Pyrazolo[4,3-H]Quinazoline-3-Carboxamides as Multi-Cyclin-Dependent Kinase Inhibitors.
J.Med.Chem., 53, 2010
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4ALG
 | | N-Terminal Bromodomain of Human BRD2 With IBET-151 | | Descriptor: | 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE, ACETATE ION, BROMODOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Lamotte, Y, Donche, F, Bouillot, A, Mirguet, O. | | Deposit date: | 2012-03-03 | | Release date: | 2012-07-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification of a Novel Series of Bet Family Bromodomain Inhibitors: Binding Mode and Profile of I-Bet151 (Gsk1210151A).
Bioorg.Med.Chem.Lett., 22, 2012
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1BN4
 | | CARBONIC ANHYDRASE II INHIBITOR | | Descriptor: | CARBONIC ANHYDRASE, MERCURY (II) ION, N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE, ... | | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | | Deposit date: | 1998-07-31 | | Release date: | 1999-05-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II.
Protein Sci., 7, 1998
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1BN1
 | | CARBONIC ANHYDRASE II INHIBITOR | | Descriptor: | CARBONIC ANHYDRASE, MERCURY (II) ION, THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE), ... | | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | | Deposit date: | 1998-07-31 | | Release date: | 1999-05-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II.
Protein Sci., 7, 1998
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1BNQ
 | | CARBONIC ANHYDRASE II INHIBITOR | | Descriptor: | (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | | Deposit date: | 1998-07-30 | | Release date: | 1999-06-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II.
Protein Sci., 7, 1998
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1BNV
 | | CARBONIC ANHYDRASE II INHIBITOR | | Descriptor: | (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | | Deposit date: | 1998-07-30 | | Release date: | 1999-02-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II.
Protein Sci., 7, 1998
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2VTS
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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2WHB
 | | Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design | | Descriptor: | ARG-ARG-L3O-PFF, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2 | | Authors: | Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M. | | Deposit date: | 2009-05-03 | | Release date: | 2009-06-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Truncation and optimisation of peptide inhibitors of cyclin-dependent kinase 2-cyclin a through structure-guided design.
Chemmedchem, 4, 2009
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2WMA
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2WFY
 | | Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design | | Descriptor: | ARG-ARG-B3L-PHE, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2 | | Authors: | Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M. | | Deposit date: | 2009-04-15 | | Release date: | 2009-06-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Truncation and Optimisation of Peptide Inhibitors of Cyclin-Dependent Kinase 2-Cyclin a Through Structure-Guided Design.
Chemmedchem, 4, 2009
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2WEV
 | | Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design | | Descriptor: | ARG-ARG-B3L-MEA, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, ... | | Authors: | Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M. | | Deposit date: | 2009-04-01 | | Release date: | 2009-06-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Truncation and Optimisation of Peptide Inhibitors of Cyclin-Dependent Kinase 2-Cyclin a Through Structure-Guided Design.
Chemmedchem, 4, 2009
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4AKN
 | | N-Terminal Bromodomain of Human BRD2 With tbutyl-phenyl-amino- dimethyl-oxazolyl-quinoline-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Lamotte, Y, Donche, F, Bouillot, A, Mirguet, O. | | Deposit date: | 2012-02-26 | | Release date: | 2012-07-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Identification of a Novel Series of Bet Family Bromodomain Inhibitors: Binding Mode and Profile of I-Bet151 (Gsk1210151A).
Bioorg.Med.Chem.Lett., 22, 2012
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4A9H
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one | | Descriptor: | (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE, 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C.W, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
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4A9F
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2V22
 | | REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE | | Authors: | Andrews, M.J, Kontopidis, G, McInnes, C, Plater, A, Innes, L, Cowan, A, Jewsbury, P, Fischer, P.M. | | Deposit date: | 2007-05-31 | | Release date: | 2008-01-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Replace: A Strategy for Iterative Design of Cyclin- Binding Groove Inhibitors
Chembiochem, 7, 2006
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