5Z1T
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![BU of 5z1t by Molmil](/molmil-images/mine/5z1t) | Crystal Structure Analysis of the BRD4(1) | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | Deposit date: | 2017-12-28 | Release date: | 2019-01-02 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer. Acs Med.Chem.Lett., 9, 2018
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6BXK
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![BU of 6bxk by Molmil](/molmil-images/mine/6bxk) | Crystal structure of Pyrococcus horikoshii Dph2 with 4Fe-4S cluster and MTA | Descriptor: | 2-(3-amino-3-carboxypropyl)histidine synthase, 5'-DEOXY-5'-METHYLTHIOADENOSINE, IRON/SULFUR CLUSTER, ... | Authors: | Torelli, A.T, Fenwick, M.K, Zhang, Y, Dong, M, Kathiresan, V, Carantoa, J.D, Dzikovski, B, Lancaster, K.M, Freed, J.H, Hoffman, B.M, Lin, H, Ealick, S.E. | Deposit date: | 2017-12-18 | Release date: | 2018-04-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.347 Å) | Cite: | Organometallic and radical intermediates reveal mechanism of diphthamide biosynthesis. Science, 359, 2018
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6BXM
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![BU of 6bxm by Molmil](/molmil-images/mine/6bxm) | Crystal structure of Candidatus Methanoperedens nitroreducens Dph2 with 4Fe-4S cluster and SAM/cleaved SAM | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, ALPHA-AMINOBUTYRIC ACID, Diphthamide biosynthesis enzyme Dph2, ... | Authors: | Fenwick, M.K, Torelli, A.T, Zhang, Y, Dong, M, Kathiresan, V, Carantoa, J.D, Dzikovski, B, Lancaster, K.M, Freed, J.H, Hoffman, B.M, Lin, H, Ealick, S.E. | Deposit date: | 2017-12-18 | Release date: | 2018-04-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.252 Å) | Cite: | Organometallic and radical intermediates reveal mechanism of diphthamide biosynthesis. Science, 359, 2018
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6DJ2
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![BU of 6dj2 by Molmil](/molmil-images/mine/6dj2) | HIV-1 protease with single mutation L76V in complex with Lopinavir | Descriptor: | CHLORIDE ION, HIV-1 protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, ... | Authors: | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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6DJ1
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![BU of 6dj1 by Molmil](/molmil-images/mine/6dj1) | Wild-type HIV-1 protease in complex with Lopinavir | Descriptor: | CHLORIDE ION, HIV-1 protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, ... | Authors: | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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6DDE
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![BU of 6dde by Molmil](/molmil-images/mine/6dde) | Mu Opioid Receptor-Gi Protein Complex | Descriptor: | DAMGO, 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, ... | Authors: | Koehl, A, Hu, H, Maeda, S, Manglik, A, Zhang, Y, Kobilka, B.K, Skiniotis, G, Weis, W.I. | Deposit date: | 2018-05-10 | Release date: | 2018-06-13 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structure of the mu-opioid receptor-Giprotein complex. Nature, 558, 2018
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6BQ1
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![BU of 6bq1 by Molmil](/molmil-images/mine/6bq1) | Human PI4KIIIa lipid kinase complex | Descriptor: | 5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide, Phosphatidylinositol 4-kinase III alpha (PI4KA), Protein FAM126A, ... | Authors: | Lees, J.A, Zhang, Y, Oh, M, Schauder, C.M, Yu, X, Baskin, J, Dobbs, K, Notarangelo, L.D, Camilli, P.D, Walz, T, Reinisch, K.M. | Deposit date: | 2017-11-27 | Release date: | 2017-12-13 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Architecture of the human PI4KIII alpha lipid kinase complex. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7NHF
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![BU of 7nhf by Molmil](/molmil-images/mine/7nhf) | Crystal structure of Arabidopsis thaliana Pdx1K166R | Descriptor: | PHOSPHATE ION, Pyridoxal 5'-phosphate synthase subunit PDX1.3 | Authors: | Rodrigues, M.J, Zhang, Y, Bolton, R, Evans, G, Giri, N, Royant, A, Begley, T, Ealick, S.E, Tews, I. | Deposit date: | 2021-02-10 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Trapping and structural characterisation of a covalent intermediate in vitamin B 6 biosynthesis catalysed by the Pdx1 PLP synthase. Rsc Chem Biol, 3, 2022
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7NHE
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![BU of 7nhe by Molmil](/molmil-images/mine/7nhe) | Crystal structure of Arabidopsis thaliana Pdx1K166R-I333 complex | Descriptor: | PHOSPHATE ION, Pyridoxal 5'-phosphate synthase subunit PDX1.3, [(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate | Authors: | Rodrigues, M.J, Zhang, Y, Bolton, R, Evans, G, Giri, N, Royant, A, Begley, T, Ealick, S.E, Tews, I. | Deposit date: | 2021-02-10 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Trapping and structural characterisation of a covalent intermediate in vitamin B 6 biosynthesis catalysed by the Pdx1 PLP synthase. Rsc Chem Biol, 3, 2022
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7N4Z
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![BU of 7n4z by Molmil](/molmil-images/mine/7n4z) | Complex structure of NOS4 with noscapine | Descriptor: | NOS4, SULFATE ION, noscapine | Authors: | Kim, W, Zhang, Y. | Deposit date: | 2021-06-04 | Release date: | 2022-06-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Using fungible biosensors to evolve improved alkaloid biosyntheses. Nat.Chem.Biol., 18, 2022
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7N53
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![BU of 7n53 by Molmil](/molmil-images/mine/7n53) | Complex structure of PAP4 with papaverine | Descriptor: | 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, GLYCEROL, PAP4, ... | Authors: | Kim, W, Zhang, Y. | Deposit date: | 2021-06-04 | Release date: | 2022-06-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Using fungible biosensors to evolve improved alkaloid biosyntheses. Nat.Chem.Biol., 18, 2022
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7N54
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![BU of 7n54 by Molmil](/molmil-images/mine/7n54) | Complex structure of GLAU4 with glaucine | Descriptor: | GLAU4, SULFATE ION, glaucine | Authors: | Kim, W, Zhang, Y. | Deposit date: | 2021-06-04 | Release date: | 2022-06-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Using fungible biosensors to evolve improved alkaloid biosyntheses. Nat.Chem.Biol., 18, 2022
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7NTH
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![BU of 7nth by Molmil](/molmil-images/mine/7nth) | Structure of TAK1 in complex with compound 54 | Descriptor: | 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | Deposit date: | 2021-03-09 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7NTI
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![BU of 7nti by Molmil](/molmil-images/mine/7nti) | Structure of TAK1 in complex with compound 22 | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, ... | Authors: | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | Deposit date: | 2021-03-09 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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3NR9
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![BU of 3nr9 by Molmil](/molmil-images/mine/3nr9) | Structure of human CDC2-like kinase 2 (CLK2) | Descriptor: | (5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one, Dual specificity protein kinase CLK2 | Authors: | Chaikuad, A, Savitsky, P, Krojer, T, Muniz, J.R.C, Filippakopoulos, P, Rellos, P, Keates, T, Fedorov, O, Pike, A.C.W, Eswaran, J, Berridge, G, Phillips, C, Zhang, Y, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2010-06-30 | Release date: | 2010-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Structure of human CDC2-like kinase 2 (CLK2) To be Published
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3NPR
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![BU of 3npr by Molmil](/molmil-images/mine/3npr) | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from S. aureus complexed with Presqualene diphosphate (PSPP) | Descriptor: | Dehydrosqualene synthase, MAGNESIUM ION, {(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate | Authors: | Lin, F.-Y, Liu, C.-I, Liu, Y.-L, Wang, K, Zhang, Y, Oldfield, E. | Deposit date: | 2010-06-28 | Release date: | 2010-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mechanism of action and inhibition of dehydrosqualene synthase. Proc.Natl.Acad.Sci.USA, 107, 2010
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3NRI
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![BU of 3nri by Molmil](/molmil-images/mine/3nri) | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from S. aureus complexed with dehydrosqualene (DHS) | Descriptor: | (6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene, Dehydrosqualene synthase | Authors: | Lin, F.-Y, Liu, C.-I, Liu, Y.-L, Wang, K, Zhang, Y, Oldfield, E. | Deposit date: | 2010-06-30 | Release date: | 2010-12-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Mechanism of action and inhibition of dehydrosqualene synthase. Proc.Natl.Acad.Sci.USA, 107, 2010
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7KOJ
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![BU of 7koj by Molmil](/molmil-images/mine/7koj) | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide, ACETATE ION, ... | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-11-09 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 to be published
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7KRX
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![BU of 7krx by Molmil](/molmil-images/mine/7krx) | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder441 inhibitor | Descriptor: | 3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, CHLORIDE ION, ... | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-11-20 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder441 to be published
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7KOL
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![BU of 7kol by Molmil](/molmil-images/mine/7kol) | The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder496 inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, CHLORIDE ION, ... | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-11-09 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder496 to be published
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7KOK
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![BU of 7kok by Molmil](/molmil-images/mine/7kok) | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder496 inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, ... | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-11-09 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder496 to be published
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7JN2
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![BU of 7jn2 by Molmil](/molmil-images/mine/7jn2) | The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder441 inhibitor | Descriptor: | 3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, CHLORIDE ION, ... | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-08-03 | Release date: | 2020-08-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder441 to be published
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3QH6
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![BU of 3qh6 by Molmil](/molmil-images/mine/3qh6) | 1.8A resolution structure of CT296 from Chlamydia trachomatis | Descriptor: | CT296, TETRAETHYLENE GLYCOL | Authors: | Kemege, K, Hickey, J, Lovell, S, Battaile, K.P, Zhang, Y, Hefty, P.S. | Deposit date: | 2011-01-25 | Release date: | 2011-10-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ab initio structural modeling of and experimental validation for Chlamydia trachomatis protein CT296 reveal structural similarity to Fe(II) 2-oxoglutarate-dependent enzymes. J.Bacteriol., 193, 2011
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3RYW
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![BU of 3ryw by Molmil](/molmil-images/mine/3ryw) | Crystal structure of P. vivax geranylgeranyl diphosphate synthase complexed with BPH-811 | Descriptor: | Farnesyl pyrophosphate synthase, MAGNESIUM ION, SULFATE ION, ... | Authors: | No, J.H, Liu, Y.-L, Zhang, Y, Oldfield, E. | Deposit date: | 2011-05-11 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Lipophilic analogs of zoledronate and risedronate inhibit Plasmodium geranylgeranyl diphosphate synthase (GGPPS) and exhibit potent antimalarial activity. Proc.Natl.Acad.Sci.USA, 109, 2012
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3QH7
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![BU of 3qh7 by Molmil](/molmil-images/mine/3qh7) | 2.5 A resolution structure of Se-Met labeled CT296 from Chlamydia trachomatis | Descriptor: | CT296 | Authors: | Kemege, K, Hickey, J, Lovell, S, Battaile, K.P, Zhang, Y, Hefty, P.S. | Deposit date: | 2011-01-25 | Release date: | 2011-10-05 | Last modified: | 2018-10-10 | Method: | X-RAY DIFFRACTION (2.497 Å) | Cite: | Ab initio structural modeling of and experimental validation for Chlamydia trachomatis protein CT296 reveal structural similarity to Fe(II) 2-oxoglutarate-dependent enzymes. J. Bacteriol., 193, 2011
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