1BPS
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![BU of 1bps by Molmil](/molmil-images/mine/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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8ACL
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![BU of 8acl by Molmil](/molmil-images/mine/8acl) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GC-14 | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-pyridin-3-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | Deposit date: | 2022-07-05 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J.Med.Chem., 65, 2022
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8ACD
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![BU of 8acd by Molmil](/molmil-images/mine/8acd) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GA-17S | Descriptor: | (2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C.E, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | Deposit date: | 2022-07-05 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J.Med.Chem., 65, 2022
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8B56
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![BU of 8b56 by Molmil](/molmil-images/mine/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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8ILR
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![BU of 8ilr by Molmil](/molmil-images/mine/8ilr) | Cryo-EM structure of PI3Kalpha in complex with compound 16 | Descriptor: | N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | Deposit date: | 2023-03-04 | Release date: | 2023-08-30 | Method: | ELECTRON MICROSCOPY (3.05 Å) | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha. Proc.Natl.Acad.Sci.USA, 120, 2023
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8ILV
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![BU of 8ilv by Molmil](/molmil-images/mine/8ilv) | Cryo-EM structure of PI3Kalpha in complex with compound 18 | Descriptor: | N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | Deposit date: | 2023-03-04 | Release date: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (3.19 Å) | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha. Proc.Natl.Acad.Sci.USA, 120, 2023
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8ILS
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![BU of 8ils by Molmil](/molmil-images/mine/8ils) | Cryo-EM structure of PI3Kalpha in complex with compound 17 | Descriptor: | N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | Deposit date: | 2023-03-04 | Release date: | 2023-09-13 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha. Proc.Natl.Acad.Sci.USA, 120, 2023
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7TD5
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![BU of 7td5 by Molmil](/molmil-images/mine/7td5) | Structure of human PRC2-EZH1 containing phosphorylated SUZ12 | Descriptor: | Histone-lysine N-methyltransferase EZH1, Polycomb protein EED, Polycomb protein SUZ12, ... | Authors: | Gong, L, Jiao, L, Liu, X. | Deposit date: | 2021-12-30 | Release date: | 2022-11-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.994 Å) | Cite: | CK2-mediated phosphorylation of SUZ12 promotes PRC2 function by stabilizing enzyme active site. Nat Commun, 13, 2022
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6NQ3
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![BU of 6nq3 by Molmil](/molmil-images/mine/6nq3) | Crystal Structure of a SUZ12-RBBP4-PHF19-JARID2 Heterotetrameric Complex | Descriptor: | Histone-binding protein RBBP4, PHD finger protein 19, Polycomb protein SUZ12, ... | Authors: | Chen, S, Jiao, L, Liu, X. | Deposit date: | 2019-01-19 | Release date: | 2020-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | A Dimeric Structural Scaffold for PRC2-PCL Targeting to CpG Island Chromatin. Mol.Cell, 77, 2020
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5GWE
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![BU of 5gwe by Molmil](/molmil-images/mine/5gwe) | cytochrome P450 CREJ | Descriptor: | (4-methylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Dong, S, liu, X, Wang, X, Feng, Y. | Deposit date: | 2016-09-11 | Release date: | 2017-07-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Selective oxidation of aliphatic C-H bonds in alkylphenols by a chemomimetic biocatalytic system Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1JDG
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![BU of 1jdg by Molmil](/molmil-images/mine/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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2VAS
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![BU of 2vas by Molmil](/molmil-images/mine/2vas) | Myosin VI (MD-insert2-CaM, Delta-Insert1) Post-rigor state | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, CALCIUM ION, ... | Authors: | Menetrey, J, Llinas, P, Cicolari, J, Squires, G, Liu, X, Li, A, Sweeney, H.L, Houdusse, A. | Deposit date: | 2007-09-04 | Release date: | 2007-12-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The Post-Rigor Structure of Myosin Vi and Implications for the Recovery Stroke. Embo J., 27, 2008
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3TOE
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![BU of 3toe by Molmil](/molmil-images/mine/3toe) | Structure of Mth10b | Descriptor: | DNA/RNA-binding protein Alba | Authors: | Pan, X.M, Zhang, N, Liu, Y.F, Liu, X. | Deposit date: | 2011-09-05 | Release date: | 2012-04-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.197 Å) | Cite: | Molecular mechanism underlying the interaction of typical Sac10b family proteins with DNA. Plos One, 7, 2012
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2VB6
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![BU of 2vb6 by Molmil](/molmil-images/mine/2vb6) | Myosin VI (MD-insert2-CaM, Delta Insert1) Post-rigor state (crystal form 2) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, CALCIUM ION, ... | Authors: | Menetrey, J, Llinas, P, Cicolari, J, Squires, G, Liu, X, Li, A, Sweeney, H.L, Houdusse, A. | Deposit date: | 2007-09-06 | Release date: | 2007-12-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Post-Rigor Structure of Myosin Vi and Implications for the Recovery Stroke. Embo J., 27, 2008
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1Q2S
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![BU of 1q2s by Molmil](/molmil-images/mine/1q2s) | Chemical trapping and crystal structure of a catalytic tRNA guanine transglycosylase covalent intermediate | Descriptor: | 5'-R(*AP*GP*CP*AP*CP*GP*GP*CP*UP*(PQ1)P*UP*AP*AP*AP*CP*CP*GP*UP*GP*C)-3', 9-DEAZAGUANINE, Queuine tRNA-ribosyltransferase, ... | Authors: | Xie, W, Liu, X, Huang, R.H. | Deposit date: | 2003-07-25 | Release date: | 2003-09-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Chemical trapping and crystal structure of a catalytic tRNA guanine transglycosylase covalent intermediate Nat.Struct.Biol., 10, 2003
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3HTK
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![BU of 3htk by Molmil](/molmil-images/mine/3htk) | Crystal structure of Mms21 and Smc5 complex | Descriptor: | E3 SUMO-protein ligase MMS21, Structural maintenance of chromosomes protein 5, ZINC ION | Authors: | Duan, X, Sarangi, P, Liu, X, Rangi, G.K, Zhao, X, Ye, H. | Deposit date: | 2009-06-11 | Release date: | 2009-10-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structural and functional insights into the roles of the Mms21 subunit of the Smc5/6 complex. Mol.Cell, 35, 2009
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5HLG
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![BU of 5hlg by Molmil](/molmil-images/mine/5hlg) | Structure of reduced AbfR bound to DNA | Descriptor: | DNA (5'-D(*TP*AP*AP*CP*TP*CP*AP*AP*TP*CP*GP*CP*GP*CP*GP*CP*GP*AP*TP*TP*GP*AP*GP*T)-3'), MarR family transcriptional regulator | Authors: | Liu, G, Liu, X, Gan, J, Yang, C.G. | Deposit date: | 2016-01-15 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Insights into the Redox-Sensing Mechanism of MarR-Type Regulator AbfR. J. Am. Chem. Soc., 139, 2017
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1Q2R
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![BU of 1q2r by Molmil](/molmil-images/mine/1q2r) | Chemical trapping and crystal structure of a catalytic tRNA guanine transglycosylase covalent intermediate | Descriptor: | 9-DEAZAGUANINE, Queuine tRNA-ribosyltransferase, RNA (5'-R(*AP*GP*CP*AP*CP*GP*GP*CP*UP*(N)P*UP*AP*AP*AP*CP*CP*GP*UP*GP*C)-3'), ... | Authors: | Xie, W, Liu, X, Huang, R.H. | Deposit date: | 2003-07-25 | Release date: | 2003-09-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Chemical trapping and crystal structure of a catalytic tRNA guanine transglycosylase covalent intermediate Nat.Struct.Biol., 10, 2003
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5HLI
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![BU of 5hli by Molmil](/molmil-images/mine/5hli) | Structure of Disulfide formed AbfR | Descriptor: | CHLORIDE ION, COPPER (II) ION, MarR family transcriptional regulator | Authors: | Liu, G, Liu, X, Gan, J, Yang, C.-G. | Deposit date: | 2016-01-15 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Insights into the Redox-Sensing Mechanism of MarR-Type Regulator AbfR. J. Am. Chem. Soc., 139, 2017
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1PUY
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![BU of 1puy by Molmil](/molmil-images/mine/1puy) | 1.5 A resolution structure of a synthetic DNA hairpin with a stilbenediether linker | Descriptor: | 5'-D(*GP*TP*TP*TP*TP*GP*(S02)P*CP*AP*AP*AP*AP*C)-3', MAGNESIUM ION | Authors: | Egli, M, Tereshko, V, Murshudov, G, Sanishvili, R, Liu, X, Lewis, F.D. | Deposit date: | 2003-06-25 | Release date: | 2003-10-14 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Face-to-face and edge-to-face pi-pi interactions in a synthetic DNA hairpin with a stilbenediether linker J.Am.Chem.Soc., 125, 2003
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5HLH
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![BU of 5hlh by Molmil](/molmil-images/mine/5hlh) | Crystal structure of the overoxidized AbfR bound to DNA | Descriptor: | DNA (5'-D(*TP*AP*AP*CP*TP*CP*AP*AP*TP*CP*GP*CP*GP*CP*GP*CP*GP*AP*TP*TP*GP*AP*GP*T)-3'), MarR family transcriptional regulator | Authors: | Liu, G, Liu, X, Gan, J, Yang, C.-G. | Deposit date: | 2016-01-15 | Release date: | 2017-01-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Insights into the Redox-Sensing Mechanism of MarR-Type Regulator AbfR. J. Am. Chem. Soc., 139, 2017
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3TG2
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![BU of 3tg2 by Molmil](/molmil-images/mine/3tg2) | Crystal structure of the ISC domain of VibB in complex with isochorismate | Descriptor: | (5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid, TRIETHYLENE GLYCOL, Vibriobactin-specific isochorismatase | Authors: | Liu, S, Zhang, C, Niu, B, Li, N, Liu, X, Liu, M, Wei, T, Zhu, D, Huang, Y, Xu, S, Gu, L. | Deposit date: | 2011-08-17 | Release date: | 2012-08-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.101 Å) | Cite: | Structural insight into the ISC domain of VibB from Vibrio cholerae at atomic resolution: a snapshot just before the enzymatic reaction Acta Crystallogr.,Sect.D, 68, 2012
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3PFT
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![BU of 3pft by Molmil](/molmil-images/mine/3pft) | Crystal Structure of Untagged C54A Mutant Flavin Reductase (DszD) in Complex with FMN From Mycobacterium goodii | Descriptor: | FLAVIN MONONUCLEOTIDE, Flavin reductase | Authors: | Li, Q, Xu, P, Ma, C, Gu, L, Liu, X, Zhang, C, Li, N, Su, J, Li, B, Liu, S. | Deposit date: | 2010-10-29 | Release date: | 2011-11-02 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | The flavin reductase DSZD from a desulfurizing mycobacterium goodii strain: systemic manipulation and investigation based on the crystal structure To be Published
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8IQ6
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![BU of 8iq6 by Molmil](/molmil-images/mine/8iq6) | Cryo-EM structure of Latanoprost-bound prostaglandin-F2-alpha receptor-miniGq-Nb35 complex | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | Authors: | Lv, X, Gao, K, Nie, J, Zhang, X, Zhang, S, Ren, Y, Li, Q, Huang, J, Liu, L, Zhang, X, Sun, X, Zhang, W, Liu, X. | Deposit date: | 2023-03-15 | Release date: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structures of human prostaglandin F 2 alpha receptor reveal the mechanism of ligand and G protein selectivity. Nat Commun, 14, 2023
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8IQ4
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![BU of 8iq4 by Molmil](/molmil-images/mine/8iq4) | Cryo-EM structure of Carboprost-bound prostaglandin-F2-alpha receptor-miniGq-Nb35 complex | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | Authors: | Lv, X, Gao, K, Nie, J, Zhang, X, Zhang, S, Ren, Y, Li, Q, Huang, J, Liu, L, Zhang, X, Sun, X, Zhang, W, Liu, X. | Deposit date: | 2023-03-15 | Release date: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Structures of human prostaglandin F 2 alpha receptor reveal the mechanism of ligand and G protein selectivity. Nat Commun, 14, 2023
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