6TWW
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![BU of 6tww by Molmil](/molmil-images/mine/6tww) | Variant W229D/F290W-19 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) | Descriptor: | ACETATE ION, Beta-Lactamase (GNCA4), FORMIC ACID, ... | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L. | Deposit date: | 2020-01-13 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Enhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening. Chem Sci, 11, 2020
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6U8K
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![BU of 6u8k by Molmil](/molmil-images/mine/6u8k) | Crystal structure of hepatitis C virus IRES junction IIIabc in complex with Fab HCV3 | Descriptor: | Heavy chain of Fab HCV3, JIIIabc RNA (68-MER), Light chain of Fab HCV3 | Authors: | Koirala, D, Lewicka, A, Koldobskaya, Y, Huang, H, Piccirilli, J.A. | Deposit date: | 2019-09-05 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Synthetic Antibody Binding to a Preorganized RNA Domain of Hepatitis C Virus Internal Ribosome Entry Site Inhibits Translation. Acs Chem.Biol., 15, 2020
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3K82
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![BU of 3k82 by Molmil](/molmil-images/mine/3k82) | Crystal Structure of the third PDZ domain of PSD-95 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Disks large homolog 4, GLYCEROL, ... | Authors: | Camara-Artigas, A, Gavira, J.A. | Deposit date: | 2009-10-13 | Release date: | 2010-04-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Novel conformational aspects of the third PDZ domain of the neuronal post-synaptic density-95 protein revealed from two 1.4A X-ray structures J.Struct.Biol., 170, 2010
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6U63
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![BU of 6u63 by Molmil](/molmil-images/mine/6u63) | Mcl-1 bound to compound 17 | Descriptor: | 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Stuckey, J.A. | Deposit date: | 2019-08-29 | Release date: | 2020-03-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins. J.Med.Chem., 63, 2020
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6U9K
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![BU of 6u9k by Molmil](/molmil-images/mine/6u9k) | MLL1 SET N3861I/Q3867L bound to inhibitor 18 (TC-5153) | Descriptor: | 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2019-09-09 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
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6TXD
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![BU of 6txd by Molmil](/molmil-images/mine/6txd) | Variant W229D/F290W-12 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) | Descriptor: | ACETATE ION, Beta lactamase (GNCA4-12), FORMIC ACID, ... | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L. | Deposit date: | 2020-01-14 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Enhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening. Chem Sci, 11, 2020
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3JZU
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![BU of 3jzu by Molmil](/molmil-images/mine/3jzu) | Crystal structure of Dipeptide Epimerase from Enterococcus faecalis V583 complexed with Mg and dipeptide L-Leu-L-Tyr | Descriptor: | Dipeptide Epimerase, LEUCINE, MAGNESIUM ION, ... | Authors: | Fedorov, A.A, Fedorov, E.V, Imker, H.J, Sakai, A, Gerlt, J.A, Almo, S.C. | Deposit date: | 2009-09-24 | Release date: | 2010-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Homology models guide discovery of diverse enzyme specificities among dipeptide epimerases in the enolase superfamily. Proc.Natl.Acad.Sci.USA, 109, 2012
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5LB8
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![BU of 5lb8 by Molmil](/molmil-images/mine/5lb8) | Crystal structure of human RECQL5 helicase APO form. | Descriptor: | ATP-dependent DNA helicase Q5, ZINC ION | Authors: | Newman, J.A, Aitkenhead, H, Savitsky, P, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-15 | Release date: | 2016-07-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Insights into the RecQ helicase mechanism revealed by the structure of the helicase domain of human RECQL5. Nucleic Acids Res., 45, 2017
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3K90
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![BU of 3k90 by Molmil](/molmil-images/mine/3k90) | The Abscisic acid receptor PYR1 in complex with Abscisic Acid | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ACETIC ACID, GLYCEROL, ... | Authors: | Dupeux, F.D, Santiago, J, Rodriguez, P.L, Marquez, J.A. | Deposit date: | 2009-10-15 | Release date: | 2009-11-10 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The abscisic acid receptor PYR1 in complex with abscisic acid. Nature, 462, 2009
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5LB5
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![BU of 5lb5 by Molmil](/molmil-images/mine/5lb5) | Crystal structure of human RECQL5 helicase in complex with ADP/Mg (tricilinc form). | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent DNA helicase Q5, DIMETHYL SULFOXIDE, ... | Authors: | Newman, J.A, Aitkenhead, H, Savitsky, P, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-15 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insights into the RecQ helicase mechanism revealed by the structure of the helicase domain of human RECQL5. Nucleic Acids Res., 45, 2017
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6ST8
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![BU of 6st8 by Molmil](/molmil-images/mine/6st8) | Crystal structure of the strawberry pathogenesis-related 10 (PR-10) Fra a 1.02 protein | Descriptor: | Major strawberry allergen Fra a 1-2 | Authors: | Orozco-Navarrete, B, Kaczmarska, Z, Dupeux, F, Pott, D, Diaz Perales, A, Casanal, A, Marquez, J.A, Valpuesta, V, Merchante, C. | Deposit date: | 2019-09-10 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Structural Bases for the Allergenicity of Fra a 1.02 in Strawberry Fruits. J.Agric.Food Chem., 68, 2020
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3KBK
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![BU of 3kbk by Molmil](/molmil-images/mine/3kbk) | Epi-isozizaene synthase complexed with Hg | Descriptor: | CHLORIDE ION, Epi-isozizaene synthase, MERCURY (II) ION, ... | Authors: | Aaron, J.A, Lin, X, Cane, D.E, Christianson, D.W. | Deposit date: | 2009-10-20 | Release date: | 2010-02-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of Epi-Isozizaene Synthase from Streptomyces coelicolor A3(2), a Platform for New Terpenoid Cyclization Templates Biochemistry, 49, 2010
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5JFT
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![BU of 5jft by Molmil](/molmil-images/mine/5jft) | Zebra Fish Caspase-3 | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ACE-ASP-GLU-VAL-ASK, ... | Authors: | Tucker, M.B, MacKenzie, S.H, Maciag, J.J, Dirscherl, H, Swartz, P.D, Yoder, J.A, Hamilton, P.T, Clark, A.C. | Deposit date: | 2016-04-19 | Release date: | 2016-10-26 | Last modified: | 2016-11-02 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Phage display and structural studies reveal plasticity in substrate specificity of caspase-3a from zebrafish. Protein Sci., 25, 2016
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6SG4
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![BU of 6sg4 by Molmil](/molmil-images/mine/6sg4) | Structure of CDK2/cyclin A M246Q, S247EN | Descriptor: | Cyclin-A2, Cyclin-dependent kinase 2 | Authors: | Salamina, M, Basle, A, Massa, B, Noble, M.E.M, Endicott, J.A. | Deposit date: | 2019-08-02 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discriminative SKP2 Interactions with CDK-Cyclin Complexes Support a Cyclin A-Specific Role in p27KIP1 Degradation. J.Mol.Biol., 433, 2021
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6SMA
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![BU of 6sma by Molmil](/molmil-images/mine/6sma) | Crystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2019-08-21 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
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6RFK
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![BU of 6rfk by Molmil](/molmil-images/mine/6rfk) | |
3MP4
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![BU of 3mp4 by Molmil](/molmil-images/mine/3mp4) | Crystal structure of Human lyase R41M mutant | Descriptor: | Hydroxymethylglutaryl-CoA lyase | Authors: | Fu, Z, Runquist, J.A, Montgomery, C, Miziorko, H.M, Kim, J.-J.P. | Deposit date: | 2010-04-24 | Release date: | 2010-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Functional insights into human HMG-CoA lyase from structures of Acyl-CoA-containing ternary complexes. J.Biol.Chem., 285, 2010
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6S4S
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![BU of 6s4s by Molmil](/molmil-images/mine/6s4s) | |
6S2X
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![BU of 6s2x by Molmil](/molmil-images/mine/6s2x) | Crystal structure of the Legionella pneumophila ChiA C-terminal domain | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ChiA | Authors: | Garnett, J.A, Shaw, R. | Deposit date: | 2019-06-23 | Release date: | 2020-04-22 | Last modified: | 2020-05-13 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structure and functional analysis of the Legionella pneumophila chitinase ChiA reveals a novel mechanism of metal-dependent mucin degradation. Plos Pathog., 16, 2020
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6U6F
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![BU of 6u6f by Molmil](/molmil-images/mine/6u6f) | The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 | Descriptor: | 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Yang, Y, Stuckey, J.A, Nikolovska-Coleska, Z. | Deposit date: | 2019-08-29 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins. J.Med.Chem., 63, 2020
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3MVV
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![BU of 3mvv by Molmil](/molmil-images/mine/3mvv) | Crystal structure of Staphylococcal nuclease variant Delta+PHS F34A at cryogenic temperature | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Caro, J.A, Schlessman, J.L, Garcia-Moreno, E.B, Heroux, A. | Deposit date: | 2010-05-04 | Release date: | 2011-03-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Cavities determine the pressure unfolding of proteins. Proc.Natl.Acad.Sci.USA, 109, 2012
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6UEB
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![BU of 6ueb by Molmil](/molmil-images/mine/6ueb) | |
5J03
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![BU of 5j03 by Molmil](/molmil-images/mine/5j03) | |
3MZN
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![BU of 3mzn by Molmil](/molmil-images/mine/3mzn) | Crystal structure of probable glucarate dehydratase from chromohalobacter salexigens dsm 3043 | Descriptor: | ACETATE ION, GLYCEROL, Glucarate dehydratase, ... | Authors: | Patskovsky, Y, Toro, R, Rutter, M, Sauder, J.M, Gerlt, J.A, Almo, S.C, Burley, S.K, New York Structural GenomiX Research Consortium (NYSGXRC), New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2010-05-12 | Release date: | 2010-05-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of Glucarate Dehydratase from Chromohalobacter Salexigens To be Published
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5JOB
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![BU of 5job by Molmil](/molmil-images/mine/5job) | Crystal structure of Staphylococcal nuclease variant Delta+PHS L25K/I92A at cryogenic temperature | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Skerritt, L.A, Caro, J.A, Heroux, A, Schlessman, J.L, Garcia-Moreno E, B. | Deposit date: | 2016-05-02 | Release date: | 2016-05-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structure of Staphylococcal nuclease variant Delta+PHS L25K/I92A at cryogenic temperature To be Published
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