6A7A
| AKR1C1 complexed with new inhibitor with novel scaffold | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | Deposit date: | 2018-07-02 | Release date: | 2019-07-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg.Med.Chem., 26, 2018
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6A7B
| AKR1C3 complexed with new inhibitor with novel scaffold | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C3, DIMETHYLFORMAMIDE, ... | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | Deposit date: | 2018-07-02 | Release date: | 2019-07-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg.Med.Chem., 26, 2018
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5I1W
| Crystal structure of CrmK, a flavoenzyme involved in the shunt product recycling mechanism in caerulomycin biosynthesis | Descriptor: | 4-hydroxy[2,2'-bipyridine]-6-carbaldehyde, 6-(hydroxymethyl)[2,2'-bipyridin]-4-ol, CrmK, ... | Authors: | Picard, M.-E, Barma, J, Shi, R. | Deposit date: | 2016-02-07 | Release date: | 2017-02-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Biochemical and structural insights into flavoenzyme CrmK reveals a shunt product recycling mechanism in caerulomycin biosynthesis to be published
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3FM9
| Analysis of the Structural Determinants Underlying Discrimination between Substrate and Solvent in beta-Phosphoglucomutase Catalysis | Descriptor: | Beta-phosphoglucomutase, MAGNESIUM ION | Authors: | Finci, L, Lahiri, S, Peisach, E, Allen, K.N. | Deposit date: | 2008-12-19 | Release date: | 2009-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Analysis of the structural determinants underlying discrimination between substrate and solvent in beta-phosphoglucomutase catalysis. Biochemistry, 48, 2009
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6A3N
| Crystal structure of the PDE9 catalytic domain in complex with inhibitor 2 | Descriptor: | 1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Wu, Y.N, Zhou, Q, Chen, Y.P, Luo, H.B. | Deposit date: | 2018-06-15 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors against Phosphodiesterase-9, a Novel Target for the Treatment of Vascular Dementia. J. Med. Chem., 62, 2019
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6ASG
| Crystal structure of Thermus thermophilus RNA polymerase core enzyme | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | Authors: | Liu, Y, Lin, W, Ying, R, Ebright, R.H. | Deposit date: | 2017-08-24 | Release date: | 2018-04-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Structural Basis of Transcription Inhibition by Fidaxomicin (Lipiarmycin A3). Mol. Cell, 70, 2018
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5H25
| EED in complex with PRC2 allosteric inhibitor compound 11 | Descriptor: | 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-14 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy J. Med. Chem., 60, 2017
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5H19
| EED in complex with PRC2 allosteric inhibitor EED162 | Descriptor: | 5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-08 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED PLoS ONE, 12, 2017
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6X9I
| Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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6X9K
| Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3685032A | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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6X9J
| Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830052 | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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5H24
| EED in complex with PRC2 allosteric inhibitor compound 8 | Descriptor: | 5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-14 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy J. Med. Chem., 60, 2017
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5Y10
| SFTSV Gn head domain | Descriptor: | Membrane glycoprotein polyprotein, alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Wu, Y, Gao, F, Qi, J.X, Chai, Y, Gao, G.F. | Deposit date: | 2017-07-19 | Release date: | 2017-09-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of phlebovirus glycoprotein Gn and identification of a neutralizing antibody epitope Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5Y0Y
| RVFV GN-AU | Descriptor: | GOLD ION, NSmGnGc | Authors: | Wu, Y, Gao, F, Qi, J.X, Chai, Y, Gao, G.F. | Deposit date: | 2017-07-19 | Release date: | 2017-09-13 | Last modified: | 2017-09-20 | Method: | X-RAY DIFFRACTION (3.398 Å) | Cite: | Structures of phlebovirus glycoprotein Gn and identification of a neutralizing antibody epitope Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5Y11
| SFTSV GN with neutralizing antibody MAb4-5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MAb 4-5 heavy chain, MAb 4-5 light chain, ... | Authors: | Wu, Y, Gao, F, Qi, J.X, Chai, Y, Gao, G.F. | Deposit date: | 2017-07-19 | Release date: | 2017-09-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of phlebovirus glycoprotein Gn and identification of a neutralizing antibody epitope Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5Y0W
| The structure of RVFV Gn head domain | Descriptor: | NSmGnGc | Authors: | Wu, Y, Gao, F, Qi, J.X, Chai, Y, Gao, G.F. | Deposit date: | 2017-07-19 | Release date: | 2017-09-13 | Last modified: | 2017-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of phlebovirus glycoprotein Gn and identification of a neutralizing antibody epitope Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6SCF
| A viral anti-CRISPR subverts type III CRISPR immunity by rapid degradation of cyclic oligoadenylate | Descriptor: | Uncharacterized protein, cyclic oligoadenylate | Authors: | McMahon, S.A, Athukoralage, J.S, Graham, S, White, M.F, Gloster, T.M. | Deposit date: | 2019-07-24 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | An anti-CRISPR viral ring nuclease subverts type III CRISPR immunity. Nature, 577, 2020
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6KIN
| Crystal structure of the tri-functional malyl-CoA lyase from Roseiflexus castenholzii | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HpcH/HpaI aldolase | Authors: | Tang, W.R, Zhang, C.Y, Wang, C, Xu, X.L. | Deposit date: | 2019-07-19 | Release date: | 2019-09-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.527 Å) | Cite: | The C-terminal domain conformational switch revealed by the crystal structure of malyl-CoA lyase from Roseiflexus castenholzii. Biochem.Biophys.Res.Commun., 518, 2019
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7P1K
| Cryo EM structure of bison NHA2 in nano disc structure | Descriptor: | CHOLESTEROL HEMISUCCINATE, Phosphatidylinositol, mitochondrial sodium/hydrogen exchanger 9B2 | Authors: | Matsuoka, R, Fudim, R, Jung, S, Drew, D. | Deposit date: | 2021-07-01 | Release date: | 2022-01-26 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.64 Å) | Cite: | Structure, mechanism and lipid-mediated remodeling of the mammalian Na + /H + exchanger NHA2. Nat.Struct.Mol.Biol., 29, 2022
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7P1J
| Cryo EM structure of bison NHA2 in detergent structure | Descriptor: | mitochondrial sodium/hydrogen exchanger 9B2 | Authors: | Matsuoka, R, Fudim, R, Jung, S, Drew, D. | Deposit date: | 2021-07-01 | Release date: | 2022-01-26 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.04 Å) | Cite: | Structure, mechanism and lipid-mediated remodeling of the mammalian Na + /H + exchanger NHA2. Nat.Struct.Mol.Biol., 29, 2022
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7P1I
| Cryo EM structure of bison NHA2 in detergent and N-terminal extension helix | Descriptor: | mitochondrial sodium/hydrogen exchanger 9B2 | Authors: | Matsuoka, R, Fudim, R, Jung, S, Drew, D. | Deposit date: | 2021-07-01 | Release date: | 2022-01-26 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.15 Å) | Cite: | Structure, mechanism and lipid-mediated remodeling of the mammalian Na + /H + exchanger NHA2. Nat.Struct.Mol.Biol., 29, 2022
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5GSA
| EED in complex with an allosteric PRC2 inhibitor | Descriptor: | Histone-lysine N-methyltransferase EZH2, N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-08-15 | Release date: | 2017-02-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of Nat. Chem. Biol., 13, 2017
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6KKH
| Crystal structure of the oxalate bound malyl-CoA lyase from Roseiflexus castenholzii | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HpcH/HpaI aldolase, MAGNESIUM ION, ... | Authors: | Tang, W.R, Wang, Z.G, Zhang, C.Y, Wang, C. | Deposit date: | 2019-07-25 | Release date: | 2019-09-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | The C-terminal domain conformational switch revealed by the crystal structure of malyl-CoA lyase from Roseiflexus castenholzii. Biochem.Biophys.Res.Commun., 518, 2019
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4GJT
| complex structure of nectin-4 bound to MV-H | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin glycoprotein, Poliovirus receptor-related protein 4 | Authors: | Zhang, X, Lu, G, Qi, J, Li, Y, He, Y, Xu, X, Shi, J, Zhang, C, Yan, J, Gao, G.F. | Deposit date: | 2012-08-10 | Release date: | 2012-10-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.1001 Å) | Cite: | Structure of measles virus hemagglutinin bound to its epithelial receptor nectin-4 Nat.Struct.Mol.Biol., 20, 2013
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5ITA
| Crystal Structure of BRAF Kinase Domain Bound to AZ-VEM | Descriptor: | N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | Authors: | Wu, Y, Gavathiotis, E. | Deposit date: | 2016-03-16 | Release date: | 2016-08-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An integrated model of RAF inhibitor action predicts inhibitor activity against oncogenic BRAF signaling Cancer Cell, 30, 2016
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