6X4E
 
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor | | Descriptor: | Reverse transcriptase/ribonuclease H, SULFATE ION, methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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3LTP
 | | Crystal structure of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with inhibitor BMP | | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, Orotidine 5'-phosphate decarboxylase | | Authors: | Fedorov, A.A, Fedorov, E.V, Wood, B.M, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2010-02-16 | | Release date: | 2010-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Conformational changes in orotidine 5'-monophosphate decarboxylase: "remote" residues that stabilize the active conformation.
Biochemistry, 49, 2010
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2FQQ
 | | Crystal structure of human caspase-1 (Cys285->Ala, Cys362->Ala, Cys364->Ala, Cys397->Ala) in complex with 1-methyl-3-trifluoromethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (2-mercapto-ethyl)-amide | | Descriptor: | 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE, Caspase-1 | | Authors: | Scheer, J.M, Wells, J.A, Romanowski, M.J. | | Deposit date: | 2006-01-18 | | Release date: | 2006-05-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | A common allosteric site and mechanism in caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
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6X49
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor | | Descriptor: | 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.745 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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6X4F
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor | | Descriptor: | Reverse transcriptase/ribonuclease H, SULFATE ION, methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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5LRB
 | | Plastidial phosphorylase from Barley in complex with acarbose | | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Alpha-1,4 glucan phosphorylase, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Cuesta-Seijo, J.A, Ruzanski, C, Kruzewicz, K, Palcic, M.M. | | Deposit date: | 2016-08-18 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Functional and structural characterization of plastidic starch phosphorylase during barley endosperm development.
PLoS ONE, 12, 2017
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6WPL
 | | Structure of Cytochrome P450tcu | | Descriptor: | 5-EXO-HYDROXYCAMPHOR, Cytochrome P-450cam, subunit of camphor 5-monooxygenase system, ... | | Authors: | Murarka, V.C, Batabyal, D, Amaya, J.A, Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2020-04-27 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Unexpected Differences between Two Closely Related Bacterial P450 Camphor Monooxygenases.
Biochemistry, 59, 2020
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3LQ5
 | | Structure of CDK9/CyclinT in complex with S-CR8 | | Descriptor: | (2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol, Cell division protein kinase 9, Cyclin-T1 | | Authors: | Hole, A.J, Endicott, J.A, Baumli, S. | | Deposit date: | 2010-02-08 | | Release date: | 2011-01-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | CDK Inhibitors Roscovitine and CR8 Trigger Mcl-1 Down-Regulation and Apoptotic Cell Death in Neuroblastoma Cells
Genes Cancer, 1, 2010
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7P3J
 | | EED in complex with compound 4 | | Descriptor: | 8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one, MAGNESIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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5M9N
 | | Crystal structure of human TDRD1 extended Tudor domain in complex with a symmetrically dimethylated E2F peptide | | Descriptor: | 1,2-ETHANEDIOL, E2F peptide, N3, ... | | Authors: | Tallant, C, Savitsky, P, Moehlenbrink, J, Chan, C, Nunez-Alonso, G, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, La Thangue, N.B, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-11-01 | | Release date: | 2016-11-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of human TDRD1 extended Tudor domain in complex with a symmetrically
dimethylated E2F peptide
To Be Published
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3LTY
 | | Crystal structure of the mutant V182A,I218A of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with inhibitor BMP | | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, Orotidine 5'-phosphate decarboxylase | | Authors: | Fedorov, A.A, Fedorov, E.V, Wood, B.M, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2010-02-16 | | Release date: | 2010-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Conformational changes in orotidine 5'-monophosphate decarboxylase: "remote" residues that stabilize the active conformation.
Biochemistry, 49, 2010
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2FSY
 | | Bacteriophage HK97 Pepsin-treated Expansion Intermediate IV | | Descriptor: | major capsid protein | | Authors: | Gan, L, Speir, J.A, Conway, J.F, Lander, G, Cheng, N, Firek, B.A, Hendrix, R.W, Duda, R.L, Liljas, L, Johnson, J.E. | | Deposit date: | 2006-01-23 | | Release date: | 2006-02-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Capsid Conformational Sampling in HK97 Maturation Visualized by X-Ray Crystallography and Cryo-EM.
Structure, 14, 2006
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7P3C
 | | EED in complex with compound 4 | | Descriptor: | N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide, Polycomb protein EED | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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1JCV
 | | REDUCED BRIDGE-BROKEN YEAST CU/ZN SUPEROXIDE DISMUTASE LOW TEMPERATURE (-180C) STRUCTURE | | Descriptor: | COPPER (II) ION, CU/ZN SUPEROXIDE DISMUTASE, ZINC ION | | Authors: | Ogihara, N.L, Parge, H.E, Hart, P.J, Weiss, M.S, Valentine, J.S, Eisenberg, D.S, Tainer, J.A. | | Deposit date: | 1995-12-07 | | Release date: | 1996-03-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Unusual trigonal-planar copper configuration revealed in the atomic structure of yeast copper-zinc superoxide dismutase.
Biochemistry, 35, 1996
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7P3G
 | | EED in complex with compound 4 | | Descriptor: | N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine, Polycomb protein EED | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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4P5J
 | | Crystal structure of the tRNA-like structure from Turnip Yellow Mosaic Virus (TYMV), a tRNA mimicking RNA | | Descriptor: | IRIDIUM HEXAMMINE ION, MAGNESIUM ION, SPERMINE, ... | | Authors: | Colussi, T.M, Costantino, D.A, Hammond, J.A, Ruehle, G.M, Nix, J.C, Kieft, J.S. | | Deposit date: | 2014-03-17 | | Release date: | 2014-06-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9912 Å) | | Cite: | The structural basis of transfer RNA mimicry and conformational plasticity by a viral RNA.
Nature, 511, 2014
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2FZL
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5MEZ
 | | Crystal structure of Smad4-MH1 bound to the GGCT site. | | Descriptor: | CHLORIDE ION, DNA (5'-D(P*GP*CP*AP*GP*GP*CP*TP*AP*GP*CP*CP*TP*GP*CP*A)-3'), MH1 domain of human Smad4, ... | | Authors: | Kaczmarska, Z, Freier, R, Marquez, J.A, Macias, M.J. | | Deposit date: | 2016-11-16 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Structural basis for genome wide recognition of 5-bp GC motifs by SMAD transcription factors.
Nat Commun, 8, 2017
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7MRJ
 | | Crystal structure of a novel ubiquitin-like TINCR | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Forouhar, F, Morgado-Palacin, L, Brown, J.A, Martinez, T, Pedrero, J.M.G, Reglero, C, Chaudhry, I, Vaughan, J, Rodriguez-Perales, S, Allonca, E, Granda-Diaz, R, Quinn, S.A, Fernandez, A.F, Fraga, M.F, Kim, A.L, Santos-Juanes, J, Owens, D.M, Rodrigo, J.P, Saghatelian, A, Ferrando, A.A. | | Deposit date: | 2021-05-07 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | The TINCR ubiquitin-like microprotein is a tumor suppressor in squamous cell carcinoma.
Nat Commun, 14, 2023
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3LG5
 | | F198A Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate and benzyl triethyl ammonium cation | | Descriptor: | Epi-isozizaene synthase, MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium, ... | | Authors: | Aaron, J.A, Lin, X, Cane, D.E, Christianson, D.W. | | Deposit date: | 2010-01-19 | | Release date: | 2010-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.641 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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2FWR
 | | Structure of Archaeoglobus Fulgidis XPB | | Descriptor: | DNA repair protein RAD25, ISOPROPYL ALCOHOL, PHOSPHATE ION | | Authors: | Fan, L, Arvai, A.S, Tainer, J.A. | | Deposit date: | 2006-02-02 | | Release date: | 2006-04-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Conserved XPB Core Structure and Motifs for DNA Unwinding: Implications for Pathway Selection of Transcription or Excision Repair
Mol.Cell, 22, 2006
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2FRP
 | | Bacteriophage HK97 Expansion Intermediate IV | | Descriptor: | Major capsid protein | | Authors: | Gan, L, Speir, J.A, Conway, J.F, Lander, G, Cheng, N, Firek, B.A, Hendrix, R.W, Duda, R.L, Liljas, L, Johnson, J.E. | | Deposit date: | 2006-01-19 | | Release date: | 2006-02-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (7.5 Å) | | Cite: | Capsid Conformational Sampling in HK97 Maturation Visualized by X-Ray Crystallography and Cryo-EM.
Structure, 14, 2006
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5EVF
 | | Crystal structure of a Francisella virulence factor FvfA in the hexagonal form | | Descriptor: | CHLORIDE ION, Francisella virulence factor, GLYCEROL | | Authors: | Kolappan, S, Lo, K.Y, Shen, C.L.J, Guttman, J.A, Craig, L. | | Deposit date: | 2015-11-19 | | Release date: | 2016-10-26 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (1.762 Å) | | Cite: | Structure of the conserved Francisella virulence protein FvfA.
Acta Crystallogr D Struct Biol, 73, 2017
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7MGQ
 | | AICAR transformylase/IMP cyclohydrolase (ATIC) is essential for de novo purine biosynthesis and infection by Cryptococcus neoformans | | Descriptor: | 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase, MAGNESIUM ION | | Authors: | Wizrah, M.S, Chua, S.M.H, Luo, Z, Manik, M.K, Pan, M, Whyte, J.M, Robertson, A.B, Kappler, U, Kobe, B, Fraser, J.A. | | Deposit date: | 2021-04-13 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | AICAR transformylase/IMP cyclohydrolase (ATIC) is essential for de novo purine biosynthesis and infection by Cryptococcus neoformans.
J.Biol.Chem., 298, 2022
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6X1Y
 | | Mre11 dimer in complex with small molecule modulator PFMI | | Descriptor: | (5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclease SbcCD subunit D | | Authors: | Arvai, A.S, Moiani, D, Tainer, J.A. | | Deposit date: | 2020-05-19 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fragment- and structure-based drug discovery for developing therapeutic agents targeting the DNA Damage Response.
Prog.Biophys.Mol.Biol., 163, 2021
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