1JDG
 
 | | Solution Structure of a Trans-Opened (10S)-dA Adduct of (+)-(7S,8R,9S,10R)-7,8-Dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a fully Complementary DNA Duplex | | Descriptor: | 5'-D(*CP*CP*TP*CP*GP*TP*GP*AP*CP*CP*G)-3', 5'-D(*CP*GP*GP*TP*CP*(BPA)AP*CP*GP*AP*GP*G)-3', 7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE | | Authors: | Pradhan, P, Tirumala, S, Liu, X, Sayer, J.M, Jerina, D.M, Yeh, H.J.C. | | Deposit date: | 2001-06-13 | | Release date: | 2001-07-04 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a trans-opened (10S)-dA adduct of (+)-(7S,8R,9S,10R)-7,8-dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a fully complementary DNA duplex: evidence for a major syn conformation.
Biochemistry, 40, 2001
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1BPS
 | | MINOR CONFORMER OF A BENZO[A]PYRENE DIOL EPOXIDE ADDUCT OF DA IN DUPLEX DNA | | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, DNA (5'-D(*CP*TP*CP*GP*GP*GP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*CP*(BAP)AP*CP*GP*AP*G)-3') | | Authors: | Schwartz, J.S, Rice, J.S, Luxon, B.A, Sayer, J.M, Xie, G, Yeh, H.J.C, Liu, X, Jerina, D.M, Gorenstein, D.G. | | Deposit date: | 1998-08-06 | | Release date: | 1998-08-19 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the minor conformer of a DNA duplex containing a dG mismatch opposite a benzo[a]pyrene diol epoxide/dA adduct: glycosidic rotation from syn to anti at the modified deoxyadenosine.
Biochemistry, 36, 1997
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8JU0
 | | hOCT1 in complex with spironolactone in inward facing occluded conformation | | Descriptor: | SPIRONOLACTONE, Solute carrier family 22 member 1 | | Authors: | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | | Deposit date: | 2023-06-23 | | Release date: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Structural insights into human organic cation transporter 1 transport and inhibition.
Cell Discov, 10, 2024
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8JTV
 | | hOCT1 in complex with metformin in inward occluded conformation | | Descriptor: | Metformin, Solute carrier family 22 member 1 | | Authors: | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | | Deposit date: | 2023-06-22 | | Release date: | 2024-03-27 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.77 Å) | | Cite: | Structural insights into human organic cation transporter 1 transport and inhibition.
Cell Discov, 10, 2024
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8JTT
 | | hOCT1 in complex with metformin in outward occluded conformation | | Descriptor: | Metformin, Solute carrier family 22 member 1 | | Authors: | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | | Deposit date: | 2023-06-22 | | Release date: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.87 Å) | | Cite: | Structural insights into human organic cation transporter 1 transport and inhibition.
Cell Discov, 10, 2024
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7WZB
 | | lipopolysaccharide assembly protein LapB (open) | | Descriptor: | Lipopolysaccharide assembly protein B, TRIETHYLENE GLYCOL, ZINC ION | | Authors: | Yan, L, Dong, H, Li, H, Liu, X, Deng, Z, Dong, C, Zhang, Z. | | Deposit date: | 2022-02-17 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | lipopolysaccharide assembly protein LapB (open)
To Be Published
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8INW
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8INY
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir | | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2023-03-10 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir
To Be Published
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8INU
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8INX
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor ensitrelvir | | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2023-03-10 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor ensitrelvir
To Be Published
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4RRO
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4RRS
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4RS4
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4RRN
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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6VVO
 | | Structure of the human clamp loader (Replication Factor C, RFC) bound to the sliding clamp (Proliferating Cell Nuclear Antigen, PCNA) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ... | | Authors: | Gaubitz, C, Liu, X, Stone, N.P, Kelch, B.A. | | Deposit date: | 2020-02-18 | | Release date: | 2020-02-26 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure of the human clamp loader bound to the sliding clamp: a further twist on AAA+ mechanism
Biorxiv, 2020
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5EGN
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3JCU
 | | Cryo-EM structure of spinach PSII-LHCII supercomplex at 3.2 Angstrom resolution | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | Authors: | Wei, X.P, Zhang, X.Z, Su, X.D, Cao, P, Liu, X.Y, Li, M, Chang, W.R, Liu, Z.F. | | Deposit date: | 2016-03-10 | | Release date: | 2016-05-25 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structure of spinach photosystem II-LHCII supercomplex at 3.2 A resolution
Nature, 534, 2016
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5JPU
 | | Structure of limonene epoxide hydrolase mutant - H-2-H5 complex with (S,S)-cyclohexane-1,2-diol | | Descriptor: | (1S,2S)-cyclohexane-1,2-diol, limonene epoxide hydrolase | | Authors: | Li, G, Zhang, H, Sun, Z, Liu, X, Reetz, M.T. | | Deposit date: | 2016-05-04 | | Release date: | 2016-06-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Multi-Parameter Optimization in Directed Evolution: Engineering Thermostability, Enantioselectivity and Activity of an Epoxide Hydrolase
To be published
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5JPP
 | | Structure of limonene epoxide hydrolase mutant - H-2-H5 | | Descriptor: | limonene epoxide hydrolase | | Authors: | Li, G, Zhang, H, Sun, Z, Liu, X, Reetz, M.T. | | Deposit date: | 2016-05-04 | | Release date: | 2016-06-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Multi-Parameter Optimization in Directed Evolution: Engineering Thermostability, Enantioselectivity and Activity of an Epoxide Hydrolase
To be published
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8B56
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | | Descriptor: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | | Authors: | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | | Deposit date: | 2022-09-21 | | Release date: | 2023-08-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.823 Å) | | Cite: | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors.
J.Med.Chem., 65, 2022
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7MVV
 | | Single particle cryo-EM structure of the Chaetomium thermophilum Nup192-Nic96-Nup53-Nup145N complex (Nup192 residues 1-1756; Nic96 residues 240-301; Nup53 31-67; Nup145N 616-683) | | Descriptor: | Nucleoporin NIC96, Nucleoporin NUP145N, Nucleoporin NUP192, ... | | Authors: | Petrovic, S, Samanta, D, Perriches, T, Bley, C.J, Thierbach, K, Brown, B, Nie, S, Mobbs, G.W, Stevens, T.A, Liu, X, Tomaleri, G.P, Schaus, L, Hoelz, A. | | Deposit date: | 2021-05-15 | | Release date: | 2022-06-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Architecture of the linker-scaffold in the nuclear pore.
Science, 376, 2022
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7MVZ
 | | Single particle cryo-EM structure of the Chaetomium thermophilum Nup188-Nic96-Nup145N complex (Nup188 residues 1-1858; Nic96 residues 240-301; Nup145N residues 640-732) | | Descriptor: | Nucleoporin NIC96, Nucleoporin NUP145N, Nucleoporin NUP188 | | Authors: | Petrovic, S, Samanta, D, Perriches, T, Bley, C.J, Thierbach, K, Brown, B, Nie, S, Mobbs, G.W, Stevens, T.A, Liu, X, Tomaleri, G.P, Schaus, L, Hoelz, A. | | Deposit date: | 2021-05-15 | | Release date: | 2022-06-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.81 Å) | | Cite: | Architecture of the linker-scaffold in the nuclear pore.
Science, 376, 2022
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7MVU
 | | Single particle cryo-EM structure of the Chaetomium thermophilum Nup192-Nic96 complex (Nup192 residues 1-1756; Nic96 residues 240-301) | | Descriptor: | Nucleoporin NIC96, Nucleoporin NUP192 | | Authors: | Petrovic, S, Samanta, D, Perriches, T, Bley, C.J, Thierbach, K, Brown, B, Nie, S, Mobbs, G.W, Stevens, T.A, Liu, X, Tomaleri, G.P, Schaus, L, Hoelz, A. | | Deposit date: | 2021-05-15 | | Release date: | 2022-06-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.77 Å) | | Cite: | Architecture of the linker-scaffold in the nuclear pore.
Science, 376, 2022
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7MVY
 | | Single particle cryo-EM structure of the Chaetomium thermophilum Nup188-Nic96 complex (Nup188 residues 1-1858; Nic96 residues 240-301) | | Descriptor: | Nucleoporin NIC96, Nucleoporin NUP188 | | Authors: | Petrovic, S, Samanta, D, Perriches, T, Bley, C.J, Thierbach, K, Brown, B, Nie, S, Mobbs, G.W, Stevens, T.A, Liu, X, Tomaleri, G.P, Schaus, L, Hoelz, A. | | Deposit date: | 2021-05-15 | | Release date: | 2022-06-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.39 Å) | | Cite: | Architecture of the linker-scaffold in the nuclear pore.
Science, 376, 2022
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5KJH
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