4MME
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![BU of 4mme by Molmil](/molmil-images/mine/4mme) | Crystal structure of LeuBAT (delta6 mutant) in complex with mazindol | Descriptor: | (5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol, SODIUM ION, Transporter, ... | Authors: | Wang, H, Gouaux, E. | Deposit date: | 2013-09-08 | Release date: | 2013-10-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for action by diverse antidepressants on biogenic amine transporters. Nature, 503, 2013
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2CW4
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![BU of 2cw4 by Molmil](/molmil-images/mine/2cw4) | Crystal structure of TTHA0137 from Thermus Thermophilus HB8 | Descriptor: | translation initiation inhibitor | Authors: | Wang, H, Murayama, K, Terada, T, Shirouzu, M, Kuramitsu, S, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2005-06-16 | Release date: | 2005-12-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of TTHA0137 from Thermus Thermophilus HB8 TO BE PUBLISHED
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3ECN
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![BU of 3ecn by Molmil](/molmil-images/mine/3ecn) | Crystal structure of PDE8A catalytic domain in complex with IBMX | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | Authors: | Wang, H, Yan, Z, Yang, S, Cai, J, Robinson, H, Ke, H. | Deposit date: | 2008-09-01 | Release date: | 2008-11-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Kinetic and structural studies of phosphodiesterase-8A and implication on the inhibitor selectivity Biochemistry, 47, 2008
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1WWS
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![BU of 1wws by Molmil](/molmil-images/mine/1wws) | Crystal structure of ttk003001566 from Thermus Thermophilus HB8 | Descriptor: | CALCIUM ION, hypothetical protein TTHA1479 | Authors: | Wang, H, Murayama, K, Terada, T, Shirouzu, M, Kuramitsu, S, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2005-01-18 | Release date: | 2006-01-24 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of ttk003001566 from Thermus Thermophilus HB8 to be published
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4QBS
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8H3G
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![BU of 8h3g by Molmil](/molmil-images/mine/8h3g) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant in Complex with Inhibitor Enstrelvir | Descriptor: | 3C-like proteinase nsp5, 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, GLYCEROL | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
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8H3L
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![BU of 8h3l by Molmil](/molmil-images/mine/8h3l) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir | Descriptor: | 3C-like proteinase nsp5, 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: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
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8H3K
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![BU of 8h3k by Molmil](/molmil-images/mine/8h3k) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, 3C-like proteinase nsp5, 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: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
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5YQN
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![BU of 5yqn by Molmil](/molmil-images/mine/5yqn) | Crystal structure of Sirt2 in complex with selective inhibitor L55 | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[3-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide, NAD-dependent protein deacetylase sirtuin-2, ... | Authors: | Wang, H, Yu, Y, Li, G, Chen, Q. | Deposit date: | 2017-11-07 | Release date: | 2018-10-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells. Eur J Med Chem, 155, 2018
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8HEI
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![BU of 8hei by Molmil](/molmil-images/mine/8hei) | Crystal structure of CTSB in complex with E64d | Descriptor: | Cathepsin B, GLYCEROL, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HET
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![BU of 8het by Molmil](/molmil-images/mine/8het) | Crystal structure of CTSL in complex with E64d | Descriptor: | Procathepsin L, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | Authors: | Wang, H, Shao, M, Sun, L, Yang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HE9
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![BU of 8he9 by Molmil](/molmil-images/mine/8he9) | Crystal structure of CTSB in complex with K777 | Descriptor: | Cathepsin B, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | Deposit date: | 2022-11-07 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HEN
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![BU of 8hen by Molmil](/molmil-images/mine/8hen) | Crystal structure of CTSB in complex with 212-148 | Descriptor: | 2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate, Cathepsin B, DIMETHYL SULFOXIDE, ... | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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4I15
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![BU of 4i15 by Molmil](/molmil-images/mine/4i15) | Crystal structure of TbrPDEB1 | Descriptor: | Class 1 phosphodiesterase PDEB1, MAGNESIUM ION, ZINC ION | Authors: | Wang, H, Ke, H. | Deposit date: | 2012-11-20 | Release date: | 2013-03-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of Novel Trypanosoma brucei Phosphodiesterase B1 Inhibitors by Virtual Screening against the Unliganded TbrPDEB1 Crystal Structure. J.Med.Chem., 56, 2013
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5J0F
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![BU of 5j0f by Molmil](/molmil-images/mine/5j0f) | Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form, circular permutant P4/5 | Descriptor: | GLYCEROL, Superoxide dismutase [Cu-Zn],OXIDOREDUCTASE,Superoxide dismutase [Cu-Zn] | Authors: | Wang, H, Lang, L, Logan, D, Danielsson, J, Oliveberg, M. | Deposit date: | 2016-03-28 | Release date: | 2017-02-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Tricking a Protein To Swap Strands. J. Am. Chem. Soc., 138, 2016
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6FLH
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![BU of 6flh by Molmil](/molmil-images/mine/6flh) | Monomeric Human Cu,Zn Superoxide dismutase, SOD1 7+7, apo form | Descriptor: | GLYCEROL, SULFATE ION, Superoxide dismutase [Cu-Zn] | Authors: | Wang, H, Yang, F, Logan, D, Oliveberg, M. | Deposit date: | 2018-01-25 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | The Cost of Long Catalytic Loops in Folding and Stability of the ALS-Associated Protein SOD1. J.Am.Chem.Soc., 140, 2018
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1CGM
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2OUP
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![BU of 2oup by Molmil](/molmil-images/mine/2oup) | crystal structure of PDE10A | Descriptor: | MAGNESIUM ION, ZINC ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Authors: | Wang, H.C, Liu, Y.D, Hou, J, Zheng, M.Y, Robinson, H. | Deposit date: | 2007-02-12 | Release date: | 2007-03-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | From the Cover: Structural insight into substrate specificity of phosphodiesterase 10. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2OUN
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![BU of 2oun by Molmil](/molmil-images/mine/2oun) | crystal structure of PDE10A2 in complex with AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, ZINC ION, ... | Authors: | Wang, H.C, Liu, Y.D, Hou, J, Zheng, M.Y, Robinson, H, Ke, H.M. | Deposit date: | 2007-02-12 | Release date: | 2007-03-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | From the Cover: Structural insight into substrate specificity of phosphodiesterase 10. Proc.Natl.Acad.Sci.Usa, 104, 2007
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5YQO
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![BU of 5yqo by Molmil](/molmil-images/mine/5yqo) | Crystal structure of Sirt2 in complex with selective inhibitor L5C | Descriptor: | N-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide, NAD-dependent protein deacetylase sirtuin-2, ZINC ION | Authors: | Wang, H, Yu, Y, Li, G, Chen, Q. | Deposit date: | 2017-11-07 | Release date: | 2018-10-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.483 Å) | Cite: | X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells. Eur J Med Chem, 155, 2018
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2OUQ
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![BU of 2ouq by Molmil](/molmil-images/mine/2ouq) | crystal structure of PDE10A2 in complex with GMP | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, MAGNESIUM ION, ZINC ION, ... | Authors: | Wang, H.C, Liu, Y.D, Hou, J, Zheng, M.Y, Robinson, H. | Deposit date: | 2007-02-12 | Release date: | 2007-03-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | From the Cover: Structural insight into substrate specificity of phosphodiesterase 10. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2OUV
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![BU of 2ouv by Molmil](/molmil-images/mine/2ouv) | crystal structure of pde10a2 mutant of D564N | Descriptor: | MAGNESIUM ION, ZINC ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Authors: | Wang, H.C, Liu, Y.D, Hou, J, Zheng, M.Y, Robinson, H. | Deposit date: | 2007-02-12 | Release date: | 2007-03-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | From the Cover: Structural insight into substrate specificity of phosphodiesterase 10. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2OUY
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![BU of 2ouy by Molmil](/molmil-images/mine/2ouy) | crystal structure of pde10a2 mutant D564A in complex with cAMP. | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, MAGNESIUM ION, ZINC ION, ... | Authors: | Wang, H.C, Liu, Y.D, Hou, J, Zheng, M.Y, Robinson, H. | Deposit date: | 2007-02-12 | Release date: | 2007-03-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | From the Cover: Structural insight into substrate specificity of phosphodiesterase 10. Proc.Natl.Acad.Sci.Usa, 104, 2007
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8B59
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![BU of 8b59 by Molmil](/molmil-images/mine/8b59) | |
8B4Z
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![BU of 8b4z by Molmil](/molmil-images/mine/8b4z) | |