5Q0F
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![BU of 5q0f by Molmil](/molmil-images/mine/5q0f) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5Q0G
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![BU of 5q0g by Molmil](/molmil-images/mine/5q0g) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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7CM9
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![BU of 7cm9 by Molmil](/molmil-images/mine/7cm9) | DMSP lyase DddX | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DMSP lyase, SULFATE ION | Authors: | Li, C.Y, Zhang, Y.Z. | Deposit date: | 2020-07-25 | Release date: | 2021-05-19 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.249 Å) | Cite: | A novel ATP dependent dimethylsulfoniopropionate lyase in bacteria that releases dimethyl sulfide and acryloyl-CoA. Elife, 10, 2021
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5KSJ
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![BU of 5ksj by Molmil](/molmil-images/mine/5ksj) | Crystal structure of deoxygenated hemoglobin in complex with Sphingosine phosphate | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Ahmed, M.H, Safo, M.K, Xia, Y. | Deposit date: | 2016-07-08 | Release date: | 2017-07-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and Functional Insight of Sphingosine 1-Phosphate-Mediated Pathogenic Metabolic Reprogramming in Sickle Cell Disease. Sci Rep, 7, 2017
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7C80
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![BU of 7c80 by Molmil](/molmil-images/mine/7c80) | E30 F-particle in complex with 4B10 | Descriptor: | Heavy chain, Light chain, SPHINGOSINE, ... | Authors: | Wang, K, Zheng, B, Zhang, L, Cui, L, Su, X, Zhang, Q, Guo, Y, Zhu, L, Zhu, F, Rao, Z, Wang, X. | Deposit date: | 2020-05-28 | Release date: | 2020-07-29 | Last modified: | 2020-09-16 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Serotype specific epitopes identified by neutralizing antibodies underpin immunogenic differences in Enterovirus B. Nat Commun, 11, 2020
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7DBI
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![BU of 7dbi by Molmil](/molmil-images/mine/7dbi) | Crystal structure of the peroxisomal acyl-CoA hydrolase MpaH | Descriptor: | acyl-CoA hydrolase MpaH' | Authors: | Li, S.Y, You, C. | Deposit date: | 2020-10-20 | Release date: | 2021-04-28 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structural basis for substrate specificity of the peroxisomal acyl-CoA hydrolase MpaH' involved in mycophenolic acid biosynthesis. Febs J., 288, 2021
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7DBL
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![BU of 7dbl by Molmil](/molmil-images/mine/7dbl) | Acyl-CoA hydrolase MpaH' mutant S139A in complex with MPA | Descriptor: | MYCOPHENOLIC ACID, acyl-CoA hydrolase MpaH' | Authors: | Li, S.Y, You, C. | Deposit date: | 2020-10-20 | Release date: | 2021-04-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structural basis for substrate specificity of the peroxisomal acyl-CoA hydrolase MpaH' involved in mycophenolic acid biosynthesis. Febs J., 288, 2021
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7WL9
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![BU of 7wl9 by Molmil](/molmil-images/mine/7wl9) | Mouse Pendrin in chloride and bicarbonate in asymmetric state | Descriptor: | CHLORIDE ION, Pendrin | Authors: | Liu, Q.Y, Zhang, X, Sun, L, Chen, Z.G. | Deposit date: | 2022-01-12 | Release date: | 2023-04-12 | Last modified: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (3.78 Å) | Cite: | Asymmetric pendrin homodimer reveals its molecular mechanism as anion exchanger. Nat Commun, 14, 2023
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7WLA
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7WL2
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![BU of 7wl2 by Molmil](/molmil-images/mine/7wl2) | |
7WLE
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7WK1
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![BU of 7wk1 by Molmil](/molmil-images/mine/7wk1) | Mouse Pendrin bound chloride in inward state | Descriptor: | CHLORIDE ION, Pendrin | Authors: | Liu, Q.Y, Zhang, X, Sun, L, Chen, Z.G. | Deposit date: | 2022-01-08 | Release date: | 2023-04-12 | Last modified: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (3.25 Å) | Cite: | Asymmetric pendrin homodimer reveals its molecular mechanism as anion exchanger. Nat Commun, 14, 2023
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7WL7
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![BU of 7wl7 by Molmil](/molmil-images/mine/7wl7) | |
7WK7
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![BU of 7wk7 by Molmil](/molmil-images/mine/7wk7) | Mouse Pendrin bound bicarbonate in inward state | Descriptor: | BICARBONATE ION, Pendrin | Authors: | Liu, Q.Y, Zhang, X, Sun, L, Chen, Z.G. | Deposit date: | 2022-01-08 | Release date: | 2023-05-17 | Last modified: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (3.49 Å) | Cite: | Asymmetric pendrin homodimer reveals its molecular mechanism as anion exchanger. Nat Commun, 14, 2023
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7WLB
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7WL8
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![BU of 7wl8 by Molmil](/molmil-images/mine/7wl8) | |
7CCF
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![BU of 7ccf by Molmil](/molmil-images/mine/7ccf) | Mechanism insights on steroselective oxidation of phosphorylated ethylphenols with cytochrome P450 CreJ | Descriptor: | (3-ethylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Dong, S, Du, L, Li, S.Y, Feng, Y.G. | Deposit date: | 2020-06-17 | Release date: | 2021-03-17 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Basis for Selective Oxidation of Phosphorylated Ethylphenols by Cytochrome P450 Monooxygenase CreJ. Appl.Environ.Microbiol., 87, 2021
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5DWR
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![BU of 5dwr by Molmil](/molmil-images/mine/5dwr) | Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies | Descriptor: | N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C, Bussiere, D, Burger, M. | Deposit date: | 2015-09-22 | Release date: | 2015-11-11 | Last modified: | 2015-11-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1, 2, and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies. J.Med.Chem., 58, 2015
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7DMX
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7DNB
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![BU of 7dnb by Molmil](/molmil-images/mine/7dnb) | Crystal structure of PhoCl barrel | Descriptor: | PhoCl Barrel, SODIUM ION | Authors: | Wen, Y, Lemieux, J.M. | Deposit date: | 2020-12-09 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Photocleavable proteins that undergo fast and efficient dissociation. Chem Sci, 12, 2021
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6P86
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![BU of 6p86 by Molmil](/molmil-images/mine/6p86) | E.coli LpxD in complex with compound 4.1 | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide, ... | Authors: | Ma, X, Shia, S. | Deposit date: | 2019-06-06 | Release date: | 2019-08-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis. Acs Infect Dis., 6, 2020
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7DNA
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6P88
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![BU of 6p88 by Molmil](/molmil-images/mine/6p88) | E.coli LpxD in complex with compound 6 | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-{3-[(furan-2-carbonyl)amino]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide, ... | Authors: | Ma, X, Shia, S. | Deposit date: | 2019-06-06 | Release date: | 2019-08-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis. Acs Infect Dis., 6, 2020
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6P85
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![BU of 6p85 by Molmil](/molmil-images/mine/6p85) | E.coli LpxD in complex with compound 3 | Descriptor: | 1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine, 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, ... | Authors: | Ma, X, Shia, S. | Deposit date: | 2019-06-06 | Release date: | 2019-08-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis. Acs Infect Dis., 6, 2020
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6P89
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![BU of 6p89 by Molmil](/molmil-images/mine/6p89) | E.coli LpxD in complex with compound 7 | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide, ... | Authors: | Ma, X, Shia, S. | Deposit date: | 2019-06-06 | Release date: | 2019-08-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis. Acs Infect Dis., 6, 2020
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