1C8J
 
 | | CRYSTAL STRUCTURE OF CYTOCHROME P450CAM MUTANT (F87W/Y96F) | | Descriptor: | CYTOCHROME P450-CAM, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Liu, Y, Jiang, F, Guo, Q, Chen, X, Jin, J, Sun, Y, Rao, Z. | | Deposit date: | 2000-05-31 | | Release date: | 2001-05-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Cytochrome P450cam mutant (F87W/Y96F)
To be Published
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5V9J
 | | Crystal structure of catalytic domain of GLP with MS0105 | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase EHMT1, ... | | Authors: | Dong, A, Zeng, H, Liu, J, Xiong, Y, Babault, N, Jin, J, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Wu, H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-03-23 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal structure of catalytic domain of GLP with MS0105
to be published
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7LIH
 | | CryoEM structure of Mayaro virus icosahedral subunit | | Descriptor: | Capsid protein, E1 protein, E2 protein | | Authors: | Chmielewski, D, Kaelber, J.T, Jin, J, Weaver, S, Auguste, A.J, Chiu, W. | | Deposit date: | 2021-01-27 | | Release date: | 2022-02-09 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Near-atomic resolution Cryo-EM structure of Mayaro virus identifies key structural determinants of alphavirus particle formation
To Be Published
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5VSC
 | | Structure of human G9a SET-domain (EHMT2) in complex with inhibitor 13 | | Descriptor: | 6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine, Histone-lysine N-methyltransferase EHMT2, S-ADENOSYLMETHIONINE, ... | | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | | Deposit date: | 2017-05-11 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Bioorg. Med. Chem., 25, 2017
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5VSF
 | | Structure of human GLP SET-domain (EHMT1) in complex with inhibitor 17 | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, GLYCEROL, Histone-lysine N-methyltransferase EHMT1, ... | | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | | Deposit date: | 2017-05-11 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Bioorg. Med. Chem., 25, 2017
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5VSE
 | | Structure of human G9a SET-domain (EHMT2) in complex with inhibitor 17: N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine | | Descriptor: | Histone-lysine N-methyltransferase EHMT2, N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine, S-ADENOSYLMETHIONINE, ... | | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | | Deposit date: | 2017-05-11 | | Release date: | 2017-07-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Bioorg. Med. Chem., 25, 2017
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5VSD
 | | Structure of human GLP SET-domain (EHMT1) in complex with inhibitor 13 | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine, GLYCEROL, ... | | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | | Deposit date: | 2017-05-11 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Bioorg. Med. Chem., 25, 2017
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3FVL
 | | Crystallogic studies on the Complex of Carboxypeptidase A with inhibitors using alpha-hydroxy ketone as zinc-binding group | | Descriptor: | (2R)-2-benzyl-5-hydroxy-4-oxopentanoic acid, Carboxypeptidase A1, ZINC ION | | Authors: | Wang, S.F, Jin, J.-Y, Tian, G.R. | | Deposit date: | 2009-01-16 | | Release date: | 2010-01-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Optical 2-benzyl-5-hydroxy4oxopentanoic acids against carboxypeptidase A: Synthesis, kinetic evaluation and X-ray crystallographic study
CHIN.CHEM.LETT., 21, 2010
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3FX6
 | | X-RAY crystallographic studies on the complex of carboxypeptidase A with the inhibitor using alpha-nitro ketone as the zinc-binding group | | Descriptor: | (2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid, Carboxypeptidase A1, ZINC ION | | Authors: | Wang, S.F, Jin, J.Y, Tian, G.R. | | Deposit date: | 2009-01-20 | | Release date: | 2009-08-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.851 Å) | | Cite: | Characterization of alpha-nitromethyl ketone as a new zinc-binding group based on structural analysis of its complex with carboxypeptidase A
Bioorg.Med.Chem.Lett., 19, 2009
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6CHH
 | | Structure of human NNMT in complex with bisubstrate inhibitor MS2756 | | Descriptor: | (2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid, 1,2-ETHANEDIOL, Nicotinamide N-methyltransferase | | Authors: | Babault, N, Liu, J, Jin, J. | | Deposit date: | 2018-02-22 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT).
J. Med. Chem., 61, 2018
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6BOZ
 | | Structure of human SETD8 in complex with covalent inhibitor MS4138 | | Descriptor: | 1,2-ETHANEDIOL, N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide, N-lysine methyltransferase KMT5A | | Authors: | Babault, N, Anqi, M, Jin, J. | | Deposit date: | 2017-11-21 | | Release date: | 2019-05-01 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The dynamic conformational landscape of the protein methyltransferase SETD8.
Elife, 8, 2019
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6DRZ
 | | Structural Determinants of Activation and Biased Agonism at the 5-HT2B Receptor | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide, 5HT2B receptor, ... | | Authors: | McCorvy, J.D, Wacker, D, Wang, S, Agegnehu, B, Liu, J, Lansu, K, Tribo, A.R, Olsen, R.H.J, Che, T, Jin, J, Roth, B.L. | | Deposit date: | 2018-06-13 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.102 Å) | | Cite: | Structural determinants of 5-HT2Breceptor activation and biased agonism.
Nat. Struct. Mol. Biol., 25, 2018
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6DRY
 | | Structural Determinants of Activation and Biased Agonism at the 5-HT2B Receptor | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide, 5HT2B receptor, ... | | Authors: | McCorvy, J.D, Wacker, D, Wang, S, Agegnehu, B, Liu, J, Lansu, K, Tribo, A.R, Olsen, R.H.J, Che, T, Jin, J, Roth, B.L. | | Deposit date: | 2018-06-13 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.918 Å) | | Cite: | Structural determinants of 5-HT2Breceptor activation and biased agonism.
Nat. Struct. Mol. Biol., 25, 2018
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6DRX
 | | Structural Determinants of Activation and Biased Agonism at the 5-HT2B Receptor | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5HT2B receptor, BRIL chimera, ... | | Authors: | McCorvy, J.D, Wacker, D, Wang, S, Agegnehu, B, Liu, J, Lansu, K, Tribo, A.R, Olsen, R.H.J, Che, T, Jin, J, Roth, B.L. | | Deposit date: | 2018-06-13 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural determinants of 5-HT2Breceptor activation and biased agonism.
Nat. Struct. Mol. Biol., 25, 2018
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6DS0
 | | Structural Determinants of Activation and Biased Agonism at the 5-HT2B Receptor | | Descriptor: | (1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5HT2B receptor, ... | | Authors: | McCorvy, J.D, Wacker, D, Wang, S, Agegnehu, B, Liu, J, Lansu, K, Tribo, A.R, Olsen, R.H.J, Che, T, Jin, J, Roth, B.L. | | Deposit date: | 2018-06-13 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.188 Å) | | Cite: | Structural determinants of 5-HT2Breceptor activation and biased agonism.
Nat. Struct. Mol. Biol., 25, 2018
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3PEQ
 | | PPARd complexed with a phenoxyacetic acid partial agonist | | Descriptor: | IODIDE ION, Peroxisome proliferator-activated receptor delta, [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid, ... | | Authors: | Lambert, M.H, Evans, K.A, Shearer, B.G, Wisnoski, D.D, Shi, D, Jin, J, Rivero, R.A, Sparks, S.M, Winegar, D.A, Billin, A.N, Britt, C, Way, J.M, Leesnitzer, L.M, Merrihew, R.V. | | Deposit date: | 2010-10-27 | | Release date: | 2011-10-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Phenoxyacetic acid PPARd partial agonists for the treatment of type 2 diabetes: synthesis, optimization, and in vivo efficacy
Bioorg.Med.Chem.Lett., 21, 2011
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4HSG
 | | Crystal structure of human PRMT3 in complex with an allosteric inhibitor (PRMT3- KTD) | | Descriptor: | 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea, PRMT3 protein, UNKNOWN ATOM OR ION | | Authors: | Dobrovetsky, E, Dong, A, Liu, F, Li, F, Tempel, W, Siarheyeva, A, Hajian, T, Smil, D, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Schapira, M, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-10-30 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Exploiting an allosteric binding site of PRMT3 yields potent and selective inhibitors.
J. Med. Chem., 56, 2013
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8FCG
 | | Cryo-EM structure of Chikungunya virus asymmetric unit | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Capsid protein, E1 glycoprotein, ... | | Authors: | Su, G.C, Chmielewsk, D, Kaelber, J, Pintilie, G, Chen, M, Jin, J, Auguste, A, Chiu, W. | | Deposit date: | 2022-12-01 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-03 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Cryogenic electron microscopy and tomography reveal imperfect icosahedral symmetry in alphaviruses.
Pnas Nexus, 3, 2024
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3FOR
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3RJW
 | | Crystal structure of histone lysine methyltransferase g9a with an inhibitor | | Descriptor: | 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, Histone-lysine N-methyltransferase EHMT2, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Dong, A, Wasney, G.A, Tempel, W, Liu, F, Barsyte, D, Allali-Hassani, A, Chen, X, Chau, I, Hajian, T, Senisterra, G, Chavda, N, Arora, K, Siarheyeva, A, Kireev, D.B, Herold, J.M, Bochkarev, A, Bountra, C, Weigelt, J, Edwards, A.M, Frye, S.V, Arrowsmith, C.H, Brown, P.J, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-04-15 | | Release date: | 2011-05-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | A chemical probe selectively inhibits G9a and GLP methyltransferase activity in cells.
Nat.Chem.Biol., 7, 2011
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7FH0
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7KIP
 | | A 3.4 Angstrom cryo-EM structure of the human coronavirus spike trimer computationally derived from vitrified NL63 virus particles | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Zhang, K, Li, S, Pintilie, G, Chmielewski, D, Schmid, M, Simmons, G, Jin, J, Chiu, W. | | Deposit date: | 2020-10-24 | | Release date: | 2020-11-11 | | Method: | ELECTRON MICROSCOPY (3.39 Å) | | Cite: | A 3.4- angstrom cryo-EM structure of the human coronavirus spike trimer computationally derived from vitrified NL63 virus particles.
Biorxiv, 2020
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4P0E
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4P0U
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5EMQ
 | | Transcription factor GRDBD and GRE complex | | Descriptor: | DNA (5'-D(*CP*CP*AP*GP*AP*AP*CP*AP*TP*CP*AP*TP*GP*TP*TP*CP*TP*G)-3'), DNA (5'-D(*CP*CP*AP*GP*AP*AP*CP*AP*TP*GP*AP*TP*GP*TP*TP*CP*TP*G)-3'), Glucocorticoid receptor, ... | | Authors: | Lian, T, Jin, J, Su, X. | | Deposit date: | 2015-11-06 | | Release date: | 2016-06-29 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The effects of cytosine methylation on general transcription factors
To Be Published
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