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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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7WLE
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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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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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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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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