6CPW
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![BU of 6cpw by Molmil](/molmil-images/mine/6cpw) | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | Descriptor: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Hruza, A, Hruza, A. | Deposit date: | 2018-03-14 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology. Bioorg. Med. Chem. Lett., 28, 2018
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5TAR
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![BU of 5tar by Molmil](/molmil-images/mine/5tar) | Crystal structure of farnesylated and methylated kras4b in complex with PDE-delta (crystal form II - with ordered hypervariable region) | Descriptor: | 1,2-ETHANEDIOL, FARNESYL, GTPase KRas, ... | Authors: | Dharmaiah, S, Tran, T.H, Simanshu, D.K. | Deposit date: | 2016-09-10 | Release date: | 2016-11-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis of recognition of farnesylated and methylated KRAS4b by PDE delta. Proc.Natl.Acad.Sci.USA, 113, 2016
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5US4
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![BU of 5us4 by Molmil](/molmil-images/mine/5us4) | Crystal structure of human KRAS G12D mutant in complex with GDP | Descriptor: | GLYCEROL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Tran, T, Kaplan, A, Stockwell, B.R, Tong, L. | Deposit date: | 2017-02-13 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Multivalent Small-Molecule Pan-RAS Inhibitors. Cell, 168, 2017
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5UOO
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![BU of 5uoo by Molmil](/molmil-images/mine/5uoo) | BRD4 bromodomain 2 in complex with CD161 | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2017-02-01 | Release date: | 2017-05-17 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. J. Med. Chem., 60, 2017
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5USJ
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![BU of 5usj by Molmil](/molmil-images/mine/5usj) | Crystal Structure of human KRAS G12D mutant in complex with GDPNP | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | Authors: | Huang, C.S, Kaplan, A, Stockwell, B.R, Tong, L. | Deposit date: | 2017-02-13 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Multivalent Small-Molecule Pan-RAS Inhibitors. Cell, 168, 2017
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5TB5
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![BU of 5tb5 by Molmil](/molmil-images/mine/5tb5) | Crystal structure of full-length farnesylated and methylated KRAS4b in complex with PDE-delta (crystal form I - with partially disordered hypervariable region) | Descriptor: | 1,2-ETHANEDIOL, FARNESYL, GTPase KRas, ... | Authors: | Dharmaiah, S, Tran, T.H, Simanshu, D.K. | Deposit date: | 2016-09-11 | Release date: | 2016-11-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis of recognition of farnesylated and methylated KRAS4b by PDE delta. Proc.Natl.Acad.Sci.USA, 113, 2016
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5TEG
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![BU of 5teg by Molmil](/molmil-images/mine/5teg) | |
5UQW
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![BU of 5uqw by Molmil](/molmil-images/mine/5uqw) | Crystal structure of human KRAS G12V mutant in complex with GDP | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | Authors: | Huang, C.S, Kaplan, A, Stockwell, B.R, Tong, L. | Deposit date: | 2017-02-08 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Multivalent Small-Molecule Pan-RAS Inhibitors. Cell, 168, 2017
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1AYP
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![BU of 1ayp by Molmil](/molmil-images/mine/1ayp) | |
1BOI
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![BU of 1boi by Molmil](/molmil-images/mine/1boi) | N-TERMINALLY TRUNCATED RHODANESE | Descriptor: | RHODANESE | Authors: | Gliubich, F, Berni, R, Cianci, M, Trevino, R.J, Horowitz, P.M, Zanotti, G. | Deposit date: | 1998-08-04 | Release date: | 1999-04-27 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | NH2-terminal sequence truncation decreases the stability of bovine rhodanese, minimally perturbs its crystal structure, and enhances interaction with GroEL under native conditions. J.Biol.Chem., 274, 1999
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1BOH
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![BU of 1boh by Molmil](/molmil-images/mine/1boh) | SULFUR-SUBSTITUTED RHODANESE (ORTHORHOMBIC FORM) | Descriptor: | RHODANESE | Authors: | Gliubich, F, Berni, R, Cianci, M, Trevino, R.J, Horowitz, P.M, Zanotti, G. | Deposit date: | 1998-08-04 | Release date: | 1999-04-27 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | NH2-terminal sequence truncation decreases the stability of bovine rhodanese, minimally perturbs its crystal structure, and enhances interaction with GroEL under native conditions. J.Biol.Chem., 274, 1999
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3IK3
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![BU of 3ik3 by Molmil](/molmil-images/mine/3ik3) | |
5MAR
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![BU of 5mar by Molmil](/molmil-images/mine/5mar) | Structure of human SIRT2 in complex with 1,2,4-Oxadiazole inhibitor and ADP ribose. | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol, ACETATE ION, ... | Authors: | Moniot, S, Steegborn, C. | Deposit date: | 2016-11-04 | Release date: | 2017-03-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Development of 1,2,4-Oxadiazoles as Potent and Selective Inhibitors of the Human Deacetylase Sirtuin 2: Structure-Activity Relationship, X-ray Crystal Structure, and Anticancer Activity. J. Med. Chem., 60, 2017
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3JZP
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![BU of 3jzp by Molmil](/molmil-images/mine/3jzp) | |
3JZO
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![BU of 3jzo by Molmil](/molmil-images/mine/3jzo) | Human MDMX liganded with a 12mer peptide (pDI) | Descriptor: | POTASSIUM ION, Protein Mdm4, pDI peptide (12mer) | Authors: | Schonbrunn, E, Phan, J. | Deposit date: | 2009-09-23 | Release date: | 2009-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based design of high affinity peptides inhibiting the interaction of p53 with MDM2 and MDMX. J.Biol.Chem., 285, 2010
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3JZQ
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![BU of 3jzq by Molmil](/molmil-images/mine/3jzq) | |
2YER
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![BU of 2yer by Molmil](/molmil-images/mine/2yer) | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | Descriptor: | 1,2-ETHANEDIOL, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A, Otterbein, L. | Deposit date: | 2011-03-30 | Release date: | 2012-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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3C4C
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![BU of 3c4c by Molmil](/molmil-images/mine/3c4c) | B-Raf Kinase in Complex with PLX4720 | Descriptor: | B-Raf proto-oncogene serine/threonine-protein kinase, N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide | Authors: | Zhang, K.Y.J, Wang, W. | Deposit date: | 2008-01-29 | Release date: | 2008-02-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity Proc.Natl.Acad.Sci.Usa, 105, 2008
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2Z3Y
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![BU of 2z3y by Molmil](/molmil-images/mine/2z3y) | Crystal structure of Lysine-specific demethylase1 | Descriptor: | Lysine-specific histone demethylase 1, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE | Authors: | Mimasu, S, Sengoku, T, Umehara, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2007-06-08 | Release date: | 2008-01-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structure of histone demethylase LSD1 and tranylcypromine at 2.25A Biochem.Biophys.Res.Commun., 366, 2008
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4WDX
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![BU of 4wdx by Molmil](/molmil-images/mine/4wdx) | 17beta-HSD5 in complex with [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone | Descriptor: | Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone | Authors: | Amano, Y, Yamaguchi, T. | Deposit date: | 2014-09-09 | Release date: | 2015-04-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Structures of complexes of type 5 17 beta-hydroxysteroid dehydrogenase with structurally diverse inhibitors: insights into the conformational changes upon inhibitor binding. Acta Crystallogr.,Sect.D, 71, 2015
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4WDW
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![BU of 4wdw by Molmil](/molmil-images/mine/4wdw) | 17beta-HSD5 in complex with 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone | Descriptor: | 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Amano, Y, Yamaguchi, T. | Deposit date: | 2014-09-09 | Release date: | 2015-04-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structures of complexes of type 5 17 beta-hydroxysteroid dehydrogenase with structurally diverse inhibitors: insights into the conformational changes upon inhibitor binding. Acta Crystallogr.,Sect.D, 71, 2015
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2V2W
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![BU of 2v2w by Molmil](/molmil-images/mine/2v2w) | T CELL CROSS-REACTIVITY AND CONFORMATIONAL CHANGES DURING TCR ENGAGEMENT | Descriptor: | BETA-2 MICROGLOBULIN, HIV P17, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | Authors: | Lee, J.K, Stewart-Jones, G, Dong, T, Harlos, K, Di Gleria, K, Dorrell, L, Douek, D.C, Van Der Merwe, P.A, Jones, E.Y, Mcmichael, A.J. | Deposit date: | 2007-06-07 | Release date: | 2007-11-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | T Cell Cross-Reactivity and Conformational Changes During Tcr Engagement. J.Exp.Med., 200, 2004
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2V2X
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![BU of 2v2x by Molmil](/molmil-images/mine/2v2x) | T cell cross-reactivity and conformational changes during TCR engagement. | Descriptor: | BETA-2 MICROGLOBULIN, HIV P17, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | Authors: | Lee, J.K, Stewart-Jones, G, Dong, T, harlos, K, Di Gleria, K, Dorrell, L, Douek, D.C, van der Merwe, P.A, Jones, E.Y, McMichael, A.J. | Deposit date: | 2007-06-07 | Release date: | 2007-11-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | T Cell Cross-Reactivity and Conformational Changes During Tcr Engagement. J.Exp.Med., 200, 2004
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3F9N
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![BU of 3f9n by Molmil](/molmil-images/mine/3f9n) | Crystal structure of chk1 kinase in complex with inhibitor 38 | Descriptor: | 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one, SULFATE ION, Serine/threonine-protein kinase Chk1 | Authors: | Yan, Y, Munshi, S, Ikuta, M. | Deposit date: | 2008-11-14 | Release date: | 2009-01-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Development of thioquinazolinones, allosteric Chk1 kinase inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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2UWE
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![BU of 2uwe by Molmil](/molmil-images/mine/2uwe) | Large CDR3a loop alteration as a function of MHC mutation | Descriptor: | AHIII TCR ALPHA CHAIN, AHIII TCR BETA CHAIN, BETA-2-MICROGLOBULIN, ... | Authors: | Miller, P.J, Pazy, Y, Conti, B, Riddle, D, Biddison, W.E, Appella, E, Collins, E.J. | Deposit date: | 2007-03-20 | Release date: | 2007-09-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Single Mhc Mutation Eliminates Enthalpy Associated with T Cell Receptor Binding. J.Mol.Biol., 373, 2007
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