6QNG
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7XRS
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![BU of 7xrs by Molmil](/molmil-images/mine/7xrs) | Crystal structure of SARS-Cov-2 main protease in complex with inhibitor YH-53 | Descriptor: | N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, Replicase polyprotein 1a | Authors: | Zhou, X.L, Zhong, F.L, Lin, C, Zeng, P, Zhang, J, Li, J. | Deposit date: | 2022-05-11 | Release date: | 2022-12-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor. Viruses, 14, 2022
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7YGQ
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![BU of 7ygq by Molmil](/molmil-images/mine/7ygq) | Crystal structure of SARS main protease in complex with inhibitor YH-53 | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Lin, C, Zhong, F.L, Zhou, X.L, Zeng, P, Zhang, J, Li, J. | Deposit date: | 2022-07-12 | Release date: | 2022-12-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor. Viruses, 14, 2022
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6L75
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![BU of 6l75 by Molmil](/molmil-images/mine/6l75) | Crystal structure of d(GTGGGCCGAC)2 DNA duplex | Descriptor: | DNA (5'-D(P*GP*TP*GP*GP*GP*CP*CP*GP*AP*C)-3') | Authors: | Hou, M.H, Satange, R.B, Zeng, J.Y. | Deposit date: | 2019-10-31 | Release date: | 2021-01-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.578 Å) | Cite: | Targeting the ALS/FTD-associated A-DNA kink with anthracene-based metal complex causes DNA backbone straightening and groove contraction. Nucleic Acids Res., 49, 2021
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5KRL
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![BU of 5krl by Molmil](/molmil-images/mine/5krl) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2-chloro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol | Descriptor: | (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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2YNV
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![BU of 2ynv by Molmil](/molmil-images/mine/2ynv) | Cys221 oxidized, Mono zinc GIM-1 - GIM-1-Ox. Crystal structures of Pseudomonas aeruginosa GIM-1: active site plasticity in metallo-beta- lactamases | Descriptor: | GIM-1 PROTEIN, MAGNESIUM ION, ZINC ION | Authors: | Borra, P.S, Samuelsen, O, Spencer, J, Lorentzen, M.S, Leiros, H.-K.S. | Deposit date: | 2012-10-18 | Release date: | 2013-07-24 | Last modified: | 2018-06-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal Structures of Pseudomonas Aeruginosa Gim-1: Active-Site Plasticity in Metallo-Beta-Lactamases. Antimicrob.Agents Chemother., 57, 2013
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2YFT
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![BU of 2yft by Molmil](/molmil-images/mine/2yft) | Crystal structure of inulosucrase from Lactobacillus johnsonii NCC533 in complex with 1-kestose | Descriptor: | ACETATE ION, CALCIUM ION, LEVANSUCRASE, ... | Authors: | Pijning, T, Anwar, M.A, Leemhuis, H, Kralj, S, Dijkhuizen, L, Dijkstra, B.W. | Deposit date: | 2011-04-07 | Release date: | 2011-08-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of Inulosucrase from Lactobacillus: Insights Into the Substrate Specificity and Product Specificity of Gh68 Fructansucrases. J.Mol.Biol., 412, 2011
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5KRM
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![BU of 5krm by Molmil](/molmil-images/mine/5krm) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2,5-difluoro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol | Descriptor: | (1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5KR9
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![BU of 5kr9 by Molmil](/molmil-images/mine/5kr9) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Coumestrol | Descriptor: | Coumestrol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-02-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5KRK
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![BU of 5krk by Molmil](/molmil-images/mine/5krk) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-((5-bromo-2,3-dihydro-1H-inden-1-ylidene)methylene)diphenol | Descriptor: | 4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.391 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5KRJ
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![BU of 5krj by Molmil](/molmil-images/mine/5krj) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an a-naphthyl Substituted OBHS derivative | Descriptor: | Estrogen receptor, NCOA2, naphthalen-1-yl (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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6L6S
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![BU of 6l6s by Molmil](/molmil-images/mine/6l6s) | The structure of the UdgX mutant H109E crosslinked to single-stranded DNA | Descriptor: | DNA (5'-D(P*TP*GP*(ORP)P*AP*GP*GP*CP*AP*TP*GP*C)-3'), IRON/SULFUR CLUSTER, Phage SPO1 DNA polymerase-related protein | Authors: | Xie, W, Tu, J, Zeng, H. | Deposit date: | 2019-10-29 | Release date: | 2020-11-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.06425953 Å) | Cite: | Structural insights into an MsmUdgX mutant capable of both crosslinking and uracil excision capability. DNA Repair (Amst), 97, 2021
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6L5B
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![BU of 6l5b by Molmil](/molmil-images/mine/6l5b) | The structure of the UdgX mutant H109E at a post-excision state | Descriptor: | IRON/SULFUR CLUSTER, Uracil DNA glycosylase superfamily protein | Authors: | Xie, W, Tu, J, Zeng, H. | Deposit date: | 2019-10-22 | Release date: | 2020-10-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.00004983 Å) | Cite: | Structural insights into an MsmUdgX mutant capable of both crosslinking and uracil excision capability. DNA Repair (Amst), 97, 2021
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4FIK
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![BU of 4fik by Molmil](/molmil-images/mine/4fik) | Human carbonic anhydrase II H64A complexed with thioxolone hydrolysis products | Descriptor: | 2,4-dihydroxybenzenesulfenic acid, 4,4'-disulfanediyldibenzene-1,3-diol, 4-MERCAPTOBENZENE-1,3-DIOL, ... | Authors: | Sippel, K.H, Genis, C, Govindasamy, L, Agbandje-McKenna, M, Tripp, B.C, McKenna, R. | Deposit date: | 2012-06-08 | Release date: | 2012-06-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Synchrotron Radiation Provides a Plausible Explanation for the Generation of a Free Radical Adduct of Thioxolone in Mutant Carbonic Anhydrase II. J Phys Chem Lett, 1, 2010
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7QYF
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![BU of 7qyf by Molmil](/molmil-images/mine/7qyf) | Structure of the transaminase PluriZyme variant (TR2E2) | Descriptor: | Aminotransferase TR2 | Authors: | Roda, S, Fernandez-Lopez, L, Benedens, M, Bollinger, A, Thies, S, Schumacher, J, Coscolin, C, Kazemi, M, Santiago, G, Gertzen, C.G, Gonzalez-Alfonso, J, Plou, F.J, Jaeger, K.E, Smits, S.H, Ferrer, M, Guallar, V. | Deposit date: | 2022-01-28 | Release date: | 2023-07-26 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions. Angew Chem Int Ed Engl, 61, 2022
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7QX3
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![BU of 7qx3 by Molmil](/molmil-images/mine/7qx3) | Structure of the transaminase TR2E2 with EOS | Descriptor: | 2-azanylethyl hydrogen sulfate, Aminotransferase TR2 | Authors: | Roda, S, Fernandez-Lopez, L, Benedens, M, Bollinger, A, Thies, S, Schumacher, J, Coscolin, C, Kazemi, M, Santiago, G, Gertzen, C.G, Gonzalez-Alfonso, J, Plou, F.J, Jaeger, K.E, Smits, S.H, Ferrer, M, Guallar, V. | Deposit date: | 2022-01-26 | Release date: | 2023-08-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions. Angew.Chem.Int.Ed.Engl., 61, 2022
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7QX0
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![BU of 7qx0 by Molmil](/molmil-images/mine/7qx0) | Transaminase Structure of Plurienzyme (Tr2E2) in complex with PLP | Descriptor: | Aminotransferase TR2, PYRIDOXAL-5'-PHOSPHATE | Authors: | Roda, S, Fernandez-Lopez, L, Benedens, M, Bollinger, A, Thies, S, Schumacher, J, Coscolin, C, Kazemi, M, Santiago, G, Gertzen, C.G, Gonzalez-Alfonso, J, Plou, F.J, Jaeger, K.E, Smits, S.H, Ferrer, M, Guallar, V. | Deposit date: | 2022-01-26 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions. Angew Chem Int Ed Engl, 61, 2022
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7QYG
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![BU of 7qyg by Molmil](/molmil-images/mine/7qyg) | Structure of the transaminase TR2 | Descriptor: | Aminotransferase TR2 | Authors: | Roda, S, Fernandez-Lopez, L, Benedens, M, Bollinger, A, Thies, S, Schumacher, J, Coscolin, C, Kazemi, M, Santiago, G, Gertzen, C.G, Gonzalez-Alfonso, J, Plou, F.J, Jaeger, K.E, Smits, S.H, Ferrer, M, Guallar, V. | Deposit date: | 2022-01-28 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions. Angew Chem Int Ed Engl, 61, 2022
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5LL9
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![BU of 5ll9 by Molmil](/molmil-images/mine/5ll9) | Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2016-07-27 | Release date: | 2017-08-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases Chemistryselect, 2017
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3JVT
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![BU of 3jvt by Molmil](/molmil-images/mine/3jvt) | Calcium-bound Scallop Myosin Regulatory Domain (Lever Arm) with Reconstituted Complete Light Chains | Descriptor: | CALCIUM ION, MAGNESIUM ION, Myosin essential light chain, ... | Authors: | Himmel, D.M, Mui, S, O'Neall-Hennessey, E, Szent-Gyorgyi, A, Cohen, C. | Deposit date: | 2009-09-17 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The on-off switch in regulated myosins: different triggers but related mechanisms. J.Mol.Biol., 394, 2009
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5DI7
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![BU of 5di7 by Molmil](/molmil-images/mine/5di7) | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with an methyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol | Descriptor: | (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-08-31 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.241 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5D0Q
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![BU of 5d0q by Molmil](/molmil-images/mine/5d0q) | BamACDE complex, outer membrane beta-barrel assembly machinery (BAM) complex | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamC, Outer membrane protein assembly factor BamD, ... | Authors: | Gu, Y, Paterson, N, Zeng, Y, Dong, H, Wang, W, Dong, C. | Deposit date: | 2015-08-03 | Release date: | 2016-03-09 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural basis of outer membrane protein insertion by the BAM complex. Nature, 531, 2016
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5DIG
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![BU of 5dig by Molmil](/molmil-images/mine/5dig) | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoromethyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol | Descriptor: | (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-01 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5D0O
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![BU of 5d0o by Molmil](/molmil-images/mine/5d0o) | BamABCDE complex, outer membrane beta barrel assembly machinery entire complex | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | Authors: | Gu, Y, Paterson, N, Zeng, Y, Dong, H, Wang, W, Dong, C. | Deposit date: | 2015-08-03 | Release date: | 2016-03-09 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis of outer membrane protein insertion by the BAM complex. Nature, 531, 2016
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5DKE
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![BU of 5dke by Molmil](/molmil-images/mine/5dke) | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 3-naphthyl-substituted, methyl, cis-diaryl-ethylene compound 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol | Descriptor: | 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-03 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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