5BUY
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5BUX
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5BUW
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1I1E
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![BU of 1i1e by Molmil](/molmil-images/mine/1i1e) | CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH DOXORUBICIN | Descriptor: | BOTULINUM NEUROTOXIN TYPE B, DOXORUBICIN, SULFATE ION, ... | Authors: | Eswaramoorthy, S, Kumaran, D, Swaminathan, S. | Deposit date: | 2001-02-01 | Release date: | 2001-11-21 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystallographic evidence for doxorubicin binding to the receptor-binding site in Clostridium botulinum neurotoxin B. Acta Crystallogr.,Sect.D, 57, 2001
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7MHF
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![BU of 7mhf by Molmil](/molmil-images/mine/7mhf) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 100 K | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | Authors: | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | Deposit date: | 2021-04-15 | Release date: | 2021-05-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj, 9, 2022
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7MHG
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![BU of 7mhg by Molmil](/molmil-images/mine/7mhg) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 240 K | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | Authors: | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | Deposit date: | 2021-04-15 | Release date: | 2021-05-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5302 Å) | Cite: | The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj, 9, 2022
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7MHL
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![BU of 7mhl by Molmil](/molmil-images/mine/7mhl) | Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 100 K | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | Authors: | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | Deposit date: | 2021-04-15 | Release date: | 2021-05-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj, 9, 2022
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7MHM
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![BU of 7mhm by Molmil](/molmil-images/mine/7mhm) | Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 240 K | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | Authors: | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | Deposit date: | 2021-04-15 | Release date: | 2021-05-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5302 Å) | Cite: | The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj, 9, 2022
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3K85
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3JY6
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![BU of 3jy6 by Molmil](/molmil-images/mine/3jy6) | Crystal structure of LacI Transcriptional regulator from Lactobacillus brevis | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Transcriptional regulator, ... | Authors: | Syed Ibrahim, B, Kumaran, D, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-09-21 | Release date: | 2009-10-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Crystal structure of LacI Transcriptional regulator from Lactobacillus brevis To be Published
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3KZH
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3KSM
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![BU of 3ksm by Molmil](/molmil-images/mine/3ksm) | Crystal structure of ABC-type sugar transport system, periplasmic component from Hahella chejuensis | Descriptor: | ABC-type sugar transport system, periplasmic component, beta-D-ribofuranose | Authors: | Bagaria, A, Kumaran, D, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-11-23 | Release date: | 2009-12-15 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of ABC-type sugar transport system, periplasmic component from Hahella chejuensis To be Published
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3LM4
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![BU of 3lm4 by Molmil](/molmil-images/mine/3lm4) | Crystal Structure of 2,3-Dihydroxy Biphenyl dioxygenase from Rhodococcus sp. (strain RHA1) | Descriptor: | (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID, Catechol 2,3-dioxygenase, FE (III) ION, ... | Authors: | Syed Ibrahim, B, Kumaran, D, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2010-01-29 | Release date: | 2010-02-23 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of 2,3-Dihydroxy Biphenyl dioxygenase from Rhodococcus sp. (strain RHA1) To be Published
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3IBQ
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![BU of 3ibq by Molmil](/molmil-images/mine/3ibq) | Crystal structure of pyridoxal kinase from Lactobacillus plantarum in complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Pyridoxal kinase | Authors: | Bagaria, A, Kumaran, D, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-07-16 | Release date: | 2009-07-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of pyridoxal kinase from Lactobacillus plantarum in complex with ATP To be Published
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3BZW
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![BU of 3bzw by Molmil](/molmil-images/mine/3bzw) | Crystal structure of a putative lipase from Bacteroides thetaiotaomicron | Descriptor: | ACETATE ION, Putative lipase, SULFATE ION | Authors: | Palani, K, Kumaran, D, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2008-01-18 | Release date: | 2008-02-05 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Crystal structure of a putative lipase from Bacteroides thetaiotaomicron. To be Published
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3HYO
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![BU of 3hyo by Molmil](/molmil-images/mine/3hyo) | Crystal structure of pyridoxal kinase from Lactobacillus plantarum in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Pyridoxal kinase | Authors: | Bagaria, A, Kumaran, D, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-06-22 | Release date: | 2009-06-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of pyridoxal kinase from Lactobacillus plantarum in complex with ADP To be Published
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1YYN
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![BU of 1yyn by Molmil](/molmil-images/mine/1yyn) | A common binding site for disialyllactose and a tri-peptide in the C-fragment of tetanus neurotoxin | Descriptor: | N-acetyl-alpha-neuraminic acid-(2-8)-N-acetyl-alpha-neuraminic acid-(2-3)-alpha-D-galactopyranose-(1-4)-beta-D-glucopyranose, Tetanus toxin | Authors: | Seetharaman, J, Eswaramoorthy, S, Kumaran, D, Swaminathan, S. | Deposit date: | 2005-02-25 | Release date: | 2005-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Common binding site for disialyllactose and tri-peptide in C-fragment of tetanus neurotoxin Proteins, 61, 2005
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3BCV
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3GBV
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![BU of 3gbv by Molmil](/molmil-images/mine/3gbv) | Crystal structure of a putative LacI transcriptional regulator from Bacteroides fragilis | Descriptor: | 1,2-ETHANEDIOL, Putative LacI-family transcriptional regulator, SODIUM ION | Authors: | Syed Ibrahim, B, Kumaran, D, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-02-20 | Release date: | 2009-03-10 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of a putative LacI transcriptional regulator from Bacteroides fragilis To be Published
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3GRA
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![BU of 3gra by Molmil](/molmil-images/mine/3gra) | Crystal structure of AraC family transcriptional regulator from Pseudomonas putida | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, SULFATE ION, ... | Authors: | Bagaria, A, Kumaran, D, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-03-25 | Release date: | 2009-04-14 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of AraC family transcriptional regulator from Pseudomonas putida To be Published
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3GVX
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7K6E
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![BU of 7k6e by Molmil](/molmil-images/mine/7k6e) | SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.63 A Resolution (Direct Vitrification) | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Kreitler, D.F, Andi, B, Kumaran, D, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-19 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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7JYC
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![BU of 7jyc by Molmil](/molmil-images/mine/7jyc) | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir | Descriptor: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | Authors: | Andi, B, Kumaran, D, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-08-30 | Release date: | 2020-09-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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7K6D
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![BU of 7k6d by Molmil](/molmil-images/mine/7k6d) | SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.48 A Resolution (Cryo-protected) | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Kreitler, D.F, Andi, B, Kumaran, D, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-19 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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7MNG
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![BU of 7mng by Molmil](/molmil-images/mine/7mng) | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) | Descriptor: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name), 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2021-04-30 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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