3HA6
| Crystal structure of aurora A in complex with TPX2 and compound 10 | Descriptor: | N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine, Serine/threonine-protein kinase 6, Targeting protein for Xklp2 | Authors: | Zhao, B, Clark, M.A. | Deposit date: | 2009-05-01 | Release date: | 2009-08-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Design, synthesis and selection of DNA-encoded small-molecule libraries. Nat.Chem.Biol., 5, 2009
|
|
3HA8
| THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b | Descriptor: | Mitogen-activated protein kinase 14, N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide | Authors: | Zhao, B, Clark, M.A. | Deposit date: | 2009-05-01 | Release date: | 2009-08-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Design, synthesis and selection of DNA-encoded small-molecule libraries. Nat.Chem.Biol., 5, 2009
|
|
5JJM
| |
6HPV
| Crystal structure of mouse fetuin-B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, Fetuin-B | Authors: | Fahrenkamp, D, Dietzel, E, de Sanctis, D, Jovine, L. | Deposit date: | 2018-09-22 | Release date: | 2019-02-20 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of mammalian plasma fetuin-B and its mechanism of selective metallopeptidase inhibition. Iucrj, 6, 2019
|
|
5KMZ
| |
7AEL
| alpha 1-antitrypsin (C232S) complexed with GSK716 | Descriptor: | Alpha-1-antitrypsin, SULFATE ION, ~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide | Authors: | Chung, C. | Deposit date: | 2020-09-17 | Release date: | 2021-03-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Development of a small molecule that corrects misfolding and increases secretion of Z alpha 1 -antitrypsin. Embo Mol Med, 13, 2021
|
|
5NL6
| |
1GT0
| Crystal structure of a POU/HMG/DNA ternary complex | Descriptor: | 5'-D(*AP*TP*CP*CP*CP*AP*TP*TP*AP*GP* CP*AP*TP*CP*CP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3', 5'-D(*TP*TP*CP*TP*TP*TP*GP*TP*TP*TP* GP*GP*AP* TP*GP*CP*TP*AP*AP*TP*GP*GP*GP*A)-3', OCTAMER-BINDING TRANSCRIPTION FACTOR 1, ... | Authors: | Remenyi, A, Wilmanns, M. | Deposit date: | 2002-01-09 | Release date: | 2003-01-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal Structure of a POU/Hmg/DNA Ternary Complex Suggests Differential Assembly of Oct4 and Sox2 on Two Enhancers Genes Dev., 17, 2003
|
|
6NTD
| Crystal Structure of G12V HRas-GppNHp bound in complex with the engineered RBD variant 12 of CRAF Kinase protein | Descriptor: | GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Maisonneuve, P, Kurinov, I, Wiechmann, S, Ernst, A, Sicheri, F. | Deposit date: | 2019-01-28 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Conformation-specific inhibitors of activated Ras GTPases reveal limited Ras dependency of patient-derived cancer organoids. J.Biol.Chem., 295, 2020
|
|
6NTC
| Crystal Structure of G12V HRas-GppNHp bound in complex with the engineered RBD variant 1 of CRAF Kinase protein | Descriptor: | GLYCEROL, GTPase HRas, MAGNESIUM ION, ... | Authors: | Maisonneuve, P, Kurinov, I, Wiechmann, S, Ernst, A, Sicheri, F. | Deposit date: | 2019-01-28 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Conformation-specific inhibitors of activated Ras GTPases reveal limited Ras dependency of patient-derived cancer organoids. J.Biol.Chem., 295, 2020
|
|
5NL7
| The crystal structure of the Actin Binding Domain (ABD) of alpha actinin from Entamoeba histolytica | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Calponin homology domain protein putative | Authors: | Pinotsis, N, Djinovic-Carugo, K, Khan, M.B. | Deposit date: | 2017-04-04 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Calcium modulates the domain flexibility and function of an alpha-actinin similar to the ancestral alpha-actinin. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
4JRG
| The 1.9A crystal structure of humanized Xenopus MDM2 with RO5313109 - a pyrrolidine MDM2 inhibitor | Descriptor: | (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide, E3 ubiquitin-protein ligase Mdm2 | Authors: | Graves, B.J, Janson, C.A, Lukacs, C. | Deposit date: | 2013-03-21 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of RG7388, a Potent and Selective p53-MDM2 Inhibitor in Clinical Development. J.Med.Chem., 56, 2013
|
|
6SL3
| |
4JSC
| The 2.5A crystal structure of humanized Xenopus MDM2 with RO5316533 - a pyrrolidine MDM2 inhibitor | Descriptor: | (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide, E3 ubiquitin-protein ligase Mdm2 | Authors: | Janson, C.A, Lukacs, C, Graves, B. | Deposit date: | 2013-03-22 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of RG7388, a Potent and Selective p53-MDM2 Inhibitor in Clinical Development. J.Med.Chem., 56, 2013
|
|
8FOX
| AbeH (Tryptophan-5-halogenase) | Descriptor: | SULFATE ION, Tryptophan 5-halogenase | Authors: | Ashaduzzaman, M, Bellizzi, J.J. | Deposit date: | 2023-01-03 | Release date: | 2023-08-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystallographic and thermodynamic evidence of negative cooperativity of flavin and tryptophan binding in the flavin-dependent halogenases AbeH and BorH. Biorxiv, 2023
|
|
8FOV
| AbeH (Tryptophan-5-halogenase) bound to FAD and Cl | Descriptor: | ACETATE ION, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Ashaduzzaman, M, Bellizzi, J.J. | Deposit date: | 2023-01-03 | Release date: | 2023-08-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Crystallographic and thermodynamic evidence of negative cooperativity of flavin and tryptophan binding in the flavin-dependent halogenases AbeH and BorH. Biorxiv, 2023
|
|
6SL2
| ALPHA-ACTININ FROM ENTAMOEBA HISTOLYTICA | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Calponin homology domain protein putative, ... | Authors: | Pinotsis, N, Khan, M.B, Djinovic-Carugo, K. | Deposit date: | 2019-08-18 | Release date: | 2020-08-26 | Last modified: | 2020-11-04 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Calcium modulates the domain flexibility and function of an alpha-actinin similar to the ancestral alpha-actinin. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6SL7
| |
7NPL
| ALPHA-1 ANTITRYPSIN (C232S) COMPLEXED WITH cmpd 11 | Descriptor: | Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl)-2-oxoindoline-4-carboxamide | Authors: | Chung, C. | Deposit date: | 2021-02-27 | Release date: | 2021-04-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding. Bioorg.Med.Chem.Lett., 41, 2021
|
|
7NPK
| ALPHA-1 ANTITRYPSIN C232S COMPLEXED WITH CMPD3 | Descriptor: | Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide | Authors: | Chung, C. | Deposit date: | 2021-02-27 | Release date: | 2021-04-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding. Bioorg.Med.Chem.Lett., 41, 2021
|
|
6PEY
| MTHFR with mutation Asp120Ala | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate reductase | Authors: | Gallagher, E.L, Gurney, L.A, Frasco, F.G, Trimmer, E, Bolen, R.L, Collins, K, Garland, E, Halloran, J, Handley-Pendelton, J, Hernandez, V, Leffler, S, Perez, A, Soares, A, Stojanoff, V, Williams, D. | Deposit date: | 2019-06-21 | Release date: | 2019-09-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Examination of Asp120Ala a Chemically Important Novel Mutation in the Enzyme Mthylenetetrahydrofolate Reductase To be published
|
|
4J7D
| The 1.25A crystal structure of humanized Xenopus MDM2 with a nutlin fragment, RO5045331 | Descriptor: | (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Janson, C, Lukacs, C, Graves, B. | Deposit date: | 2013-02-13 | Release date: | 2013-08-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Deconstruction of a nutlin: dissecting the binding determinants of a potent protein-protein interaction inhibitor. ACS Med Chem Lett, 4, 2013
|
|
4YNB
| Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with pyrazinylthio-DADMe-Immucillin-A | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | Deposit date: | 2015-03-09 | Release date: | 2015-11-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | New Antibiotic Candidates against Helicobacter pylori. J.Am.Chem.Soc., 137, 2015
|
|
4YO8
| Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)(hexyl)amino)methanol | Descriptor: | Aminodeoxyfutalosine nucleosidase, ZINC ION, {[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol | Authors: | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | Deposit date: | 2015-03-11 | Release date: | 2015-11-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New Antibiotic Candidates against Helicobacter pylori. J.Am.Chem.Soc., 137, 2015
|
|
4WKN
| Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with methylthio-DADMe-Immucillin-A | Descriptor: | (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL, Aminodeoxyfutalosine nucleosidase | Authors: | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | Deposit date: | 2014-10-02 | Release date: | 2015-11-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | New Antibiotic Candidates against Helicobacter pylori. J.Am.Chem.Soc., 137, 2015
|
|