7VX2
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![BU of 7vx2 by Molmil](/molmil-images/mine/7vx2) | Crystal Structure of the Y53F/N55A/I80F/L114V/I116V mutant of LEH | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Qu, G, Li, X, Sun, Z.T, Han, X, Liu, W.D. | Deposit date: | 2021-11-12 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.485 Å) | Cite: | Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles. Nat Commun, 13, 2022
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7VWD
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![BU of 7vwd by Molmil](/molmil-images/mine/7vwd) | Crystal Structure of the Y53F/N55A mutant of LEH | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Qu, G, Li, X, Sun, Z.T, Han, X, Liu, W.D. | Deposit date: | 2021-11-10 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.153 Å) | Cite: | Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles. Nat Commun, 13, 2022
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7VWM
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![BU of 7vwm by Molmil](/molmil-images/mine/7vwm) | Crystal Structure of the Y53F/N55A/I116V mutant of LEH | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Qu, G, Li, X, Sun, Z.T, Han, X, Liu, W.D. | Deposit date: | 2021-11-11 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles. Nat Commun, 13, 2022
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4KZ0
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![BU of 4kz0 by Molmil](/molmil-images/mine/4kz0) | Structure of PI3K gamma with Imidazopyridine inhibitors | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate | Authors: | Knapp, M.S, Elling, R.A. | Deposit date: | 2013-05-29 | Release date: | 2013-07-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K. Bioorg.Med.Chem.Lett., 23, 2013
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4KZC
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![BU of 4kzc by Molmil](/molmil-images/mine/4kzc) | Structure of PI3K gamma with Imidazopyridine inhibitors | Descriptor: | N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Knapp, M.S, Elling, E.A. | Deposit date: | 2013-05-29 | Release date: | 2013-07-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K. Bioorg.Med.Chem.Lett., 23, 2013
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4N70
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![BU of 4n70 by Molmil](/molmil-images/mine/4n70) | Pim1 Complexed with a pyridylcarboxamide | Descriptor: | N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | Deposit date: | 2013-10-14 | Release date: | 2013-11-06 | Last modified: | 2014-07-02 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors. ACS Med Chem Lett, 4, 2013
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4N6Y
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![BU of 4n6y by Molmil](/molmil-images/mine/4n6y) | Pim1 Complexed with a phenylcarboxamide | Descriptor: | 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | Deposit date: | 2013-10-14 | Release date: | 2013-11-06 | Last modified: | 2014-07-02 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors. ACS Med Chem Lett, 4, 2013
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4N6Z
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![BU of 4n6z by Molmil](/molmil-images/mine/4n6z) | Pim1 Complexed with a pyridylcarboxamide | Descriptor: | 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | Deposit date: | 2013-10-14 | Release date: | 2013-11-06 | Last modified: | 2014-07-02 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors. ACS Med Chem Lett, 4, 2013
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7SCP
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![BU of 7scp by Molmil](/molmil-images/mine/7scp) | The crystal structure of ScoE in complex with intermediate | Descriptor: | (3R)-3-(oxaloamino)butanoic acid, 1,2-ETHANEDIOL, FE (II) ION, ... | Authors: | Cha, L, Chen, J, Zhou, J, Chang, W. | Deposit date: | 2021-09-28 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Deciphering the Reaction Pathway of Mononuclear Iron Enzyme-Catalyzed N-C Triple Bond Formation in Isocyanide Lipopeptide and Polyketide Biosynthesis Acs Catalysis, 12, 2022
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8Q79
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![BU of 8q79 by Molmil](/molmil-images/mine/8q79) | Structure of mBaoJin at pH 6.5 | Descriptor: | CHLORIDE ION, mBaoJin | Authors: | Samygina, V.R, Subach, O.M, Vlaskina, A.V, Nikolaeva, A.Y, Borshchevsky, V, Qin, W, Subach, F.V. | Deposit date: | 2023-08-15 | Release date: | 2023-12-27 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Bright and stable monomeric green fluorescent protein derived from StayGold. Nat.Methods, 21, 2024
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4ANM
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![BU of 4anm by Molmil](/molmil-images/mine/4anm) | Complex of CK2 with a CDC7 inhibitor | Descriptor: | 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE, CASEIN KINASE II SUBUNIT ALPHA | Authors: | Stout, T.J. | Deposit date: | 2012-03-20 | Release date: | 2012-05-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Xl413, a Potent and Selective Cdc7 Inhibitor. Bioorg.Med.Chem.Lett., 22, 2012
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8QBJ
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![BU of 8qbj by Molmil](/molmil-images/mine/8qbj) | Structure of mBaoJin at pH 4.6 | Descriptor: | CHLORIDE ION, mBaoJin | Authors: | Samygina, V.R, Vlaskina, A.V, Gabdulkhakov, A, Subach, O.M, Subach, F.V. | Deposit date: | 2023-08-24 | Release date: | 2023-12-27 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bright and stable monomeric green fluorescent protein derived from StayGold. Nat.Methods, 21, 2024
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8QDD
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![BU of 8qdd by Molmil](/molmil-images/mine/8qdd) | Structure of mBaoJin at pH 8.5 | Descriptor: | CHLORIDE ION, SULFATE ION, mBaoJin | Authors: | Samygina, V.R, Vlaskina, A.V, Gabdulkhakov, A, Subach, O.M, Subach, F.V. | Deposit date: | 2023-08-28 | Release date: | 2023-12-27 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bright and stable monomeric green fluorescent protein derived from StayGold. Nat.Methods, 21, 2024
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8GRY
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![BU of 8gry by Molmil](/molmil-images/mine/8gry) | Cryo-EM structure of SARS-CoV-2 Omicron BA.2 RBD in complex with rat ACE2 (local refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike protein S1, ... | Authors: | Zhao, Z.N, Xie, Y.F, Chai, Y, Qi, J.X, Gao, G.F. | Deposit date: | 2022-09-03 | Release date: | 2023-07-19 | Last modified: | 2023-08-02 | Method: | ELECTRON MICROSCOPY (3.29 Å) | Cite: | Structural basis for receptor binding and broader interspecies receptor recognition of currently circulating Omicron sub-variants. Nat Commun, 14, 2023
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3BXV
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![BU of 3bxv by Molmil](/molmil-images/mine/3bxv) | |
6KRE
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![BU of 6kre by Molmil](/molmil-images/mine/6kre) | TRiC at 0.05 mM ADP-AlFx, Conformation 2, 0.05-C2 | Descriptor: | T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, T-complex protein 1 subunit delta, ... | Authors: | Jin, M, Cong, Y. | Deposit date: | 2019-08-21 | Release date: | 2019-09-18 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (4.45 Å) | Cite: | An ensemble of cryo-EM structures of TRiC reveal its conformational landscape and subunit specificity. Proc.Natl.Acad.Sci.USA, 116, 2019
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6KS8
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![BU of 6ks8 by Molmil](/molmil-images/mine/6ks8) | TRiC at 0.1 mM ADP-AlFx, Conformation 4, 0.1-C4 | Descriptor: | T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, T-complex protein 1 subunit delta, ... | Authors: | Jin, M, Cong, Y. | Deposit date: | 2019-08-23 | Release date: | 2019-09-18 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (4.69 Å) | Cite: | An ensemble of cryo-EM structures of TRiC reveal its conformational landscape and subunit specificity. Proc.Natl.Acad.Sci.USA, 116, 2019
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6KRD
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![BU of 6krd by Molmil](/molmil-images/mine/6krd) | TRiC at 0.05 mM ADP-AlFx, Conformation 4, 0.05-C4 | Descriptor: | T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, T-complex protein 1 subunit delta, ... | Authors: | Jin, M, Cong, Y. | Deposit date: | 2019-08-21 | Release date: | 2019-09-18 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (4.38 Å) | Cite: | An ensemble of cryo-EM structures of TRiC reveal its conformational landscape and subunit specificity. Proc.Natl.Acad.Sci.USA, 116, 2019
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7C8U
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![BU of 7c8u by Molmil](/molmil-images/mine/7c8u) | The crystal structure of COVID-19 main protease in complex with GC376 | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Luan, X, Shang, W, Wang, Y, Yin, W, Jiang, Y, Feng, S, Wang, Y, Liu, M, Zhou, R, Zhang, Z, Wang, F, Cheng, W, Gao, M, Wang, H, Wu, W, Tian, R, Tian, Z, Jin, Y, Jiang, H.W, Zhang, L, Xu, H.E, Zhang, S. | Deposit date: | 2020-06-03 | Release date: | 2020-06-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The crystal structure of COVID-19 main protease in complex with GC376 To Be Published
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7O70
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![BU of 7o70 by Molmil](/molmil-images/mine/7o70) | KRasG12C ligand complex | Descriptor: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | Authors: | Phillips, C. | Deposit date: | 2021-04-12 | Release date: | 2022-04-20 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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7O83
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![BU of 7o83 by Molmil](/molmil-images/mine/7o83) | KRasG12C ligand complex | Descriptor: | 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C, Breed, J. | Deposit date: | 2021-04-14 | Release date: | 2022-04-20 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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6PWW
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![BU of 6pww by Molmil](/molmil-images/mine/6pww) | Cryo-EM structure of MLL1 in complex with RbBP5 and WDR5 bound to the nucleosome | Descriptor: | DNA (146-MER), Histone H2A type 1, Histone H2B 1.1, ... | Authors: | Park, S.H, Ayoub, A, Lee, Y.T, Xu, J, Zhang, W, Zhang, B, Zhang, Y, Cianfrocco, M.A, Su, M, Dou, Y, Cho, U. | Deposit date: | 2019-07-23 | Release date: | 2019-12-18 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Cryo-EM structure of the human MLL1 core complex bound to the nucleosome. Nat Commun, 10, 2019
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6PWX
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![BU of 6pwx by Molmil](/molmil-images/mine/6pwx) | Cryo-EM structure of RbBP5 bound to the nucleosome | Descriptor: | DNA (146-MER), Histone H2A type 1, Histone H2B 1.1, ... | Authors: | Park, S.H, Ayoub, A, Lee, Y.T, Xu, J, Zhang, W, Zhang, B, Zhang, Y, Cianfrocco, M.A, Su, M, Dou, Y, Cho, U. | Deposit date: | 2019-07-23 | Release date: | 2019-12-18 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Cryo-EM structure of the human MLL1 core complex bound to the nucleosome. Nat Commun, 10, 2019
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6XO3
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![BU of 6xo3 by Molmil](/molmil-images/mine/6xo3) | ScoE with alpha-ketoglutarate in an off-site | Descriptor: | 2-OXOGLUTARIC ACID, CHLORIDE ION, FE (II) ION, ... | Authors: | Jonnalagadda, R, Drennan, C.L. | Deposit date: | 2020-07-06 | Release date: | 2021-01-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Biochemical and crystallographic investigations into isonitrile formation by a nonheme iron-dependent oxidase/decarboxylase. J.Biol.Chem., 296, 2021
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6XOJ
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![BU of 6xoj by Molmil](/molmil-images/mine/6xoj) | |