7Y9G
 
 | | Crystal structure of diterpene synthase VenA from Streptomyces venezuelae ATCC 15439 in complex with pyrophosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Zhang, L.L, Xie, Z.Z, Huang, J.-W, Hu, Y.C, Liu, W.D, Yang, Y, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2022-06-24 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Molecular insights into the catalytic promiscuity of a bacterial diterpene synthase.
Nat Commun, 14, 2023
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7Y9H
 | | Crystal structure of diterpene synthase VenA from Streptomyces venezuelae ATCC 15439 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Diterpene synthase VenA, ... | | Authors: | Zhang, L.L, Xie, Z.Z, Huang, J.-W, Hu, Y.C, Liu, W.D, Yang, Y, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2022-06-24 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Molecular insights into the catalytic promiscuity of a bacterial diterpene synthase.
Nat Commun, 14, 2023
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4IA0
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Ren, J, Chen, T, Xu, Y. | | Deposit date: | 2012-12-05 | | Release date: | 2014-01-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
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3BQJ
 | | VA387 polypeptide | | Descriptor: | va387 polypeptide | | Authors: | Bu, W, Mamedova, A, Tan, M, Jiang, J, Hegde, R. | | Deposit date: | 2007-12-20 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for the receptor binding specificity of Norwalk virus.
J.Virol., 82, 2008
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6M3C
 | | hAPC-h1573 Fab complex | | Descriptor: | Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, h1573 Fab H chain, ... | | Authors: | Wang, X, Wang, D, Zhao, X, Egner, U. | | Deposit date: | 2020-03-03 | | Release date: | 2020-07-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia.
Nat Commun, 11, 2020
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6M3B
 | | hAPC-c25k23 Fab complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, ... | | Authors: | Wang, X, Li, L, Zhao, X, Egner, U. | | Deposit date: | 2020-03-03 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia.
Nat Commun, 11, 2020
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6IWI
 | | Crystal structure of PDE5A in complex with a novel inhibitor | | Descriptor: | MAGNESIUM ION, N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide, ZINC ION, ... | | Authors: | Zhang, X.L, Xu, Y.C. | | Deposit date: | 2018-12-05 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.155 Å) | | Cite: | Pharmacokinetics-Driven Optimization of 4(3 H)-Pyrimidinones as Phosphodiesterase Type 5 Inhibitors Leading to TPN171, a Clinical Candidate for the Treatment of Pulmonary Arterial Hypertension.
J.Med.Chem., 62, 2019
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4G2Y
 | | Crystal structure of PDE5A complexed with its inhibitor | | Descriptor: | 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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4G2W
 | | Crystal structure of PDE5A in complex with its inhibitor | | Descriptor: | 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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5JDR
 | | Structure of PD-L1 | | Descriptor: | Programmed cell death 1 ligand 1 | | Authors: | Zhou, A, Wei, H. | | Deposit date: | 2016-04-17 | | Release date: | 2017-04-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of a novel PD-L1 nanobody for immune checkpoint blockade.
Cell Discov, 3, 2017
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5JDS
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5WBU
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5MUC
 | | Crystal structure of the FimH lectin domain in complex with 1,5-Anhydromannitol | | Descriptor: | 1-deoxy-alpha-D-mannopyranose, Protein FimH | | Authors: | Jakob, R.P, Rabbani, S, Ernst, B, Maier, T. | | Deposit date: | 2017-01-13 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | KinITC-One Method Supports both Thermodynamic and Kinetic SARs as Exemplified on FimH Antagonists.
Chemistry, 24, 2018
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5WBY
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2F3I
 | | Solution Structure of a Subunit of RNA Polymerase II | | Descriptor: | DNA-directed RNA polymerases I, II, and III 17.1 kDa polypeptide | | Authors: | Kang, X, Jin, C. | | Deposit date: | 2005-11-21 | | Release date: | 2006-05-02 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structural, biochemical, and dynamic characterizations of the hRPB8 subunit of human RNA polymerases
J.Biol.Chem., 281, 2006
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6R9X
 | | Human Cyclophilin D in complex with N-cyclopentyl-N'-pyridin-2-ylmethyl-oxalamide | | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide | | Authors: | Graedler, U. | | Deposit date: | 2019-04-04 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
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6R8L
 | | Human Cyclophilin D in complex with 1-((1S,9S,10S)-10-Hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ylmethyl)-3- {2-[(R)-2-(2-methylsulfanyl-phenyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-urea | | Descriptor: | 1-[2-[(2~{R})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-3-[[(1~{S},9~{S},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Graedler, U. | | Deposit date: | 2019-04-02 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
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6R8O
 | | Human Cyclophilin D in complex with 1-(((2R,3S,6R)-3-hydroxy-2,3,4,6-tetrahydro-1H-2,6-methanobenzo[c][1,5]oxazocin-8-yl)methyl)-3-(2-((R)-2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxoethyl)urea | | Descriptor: | 1-(((2R,3S,6R)-3-hydroxy-2,3,4,6-tetrahydro-1H-2,6-methanobenzo[c][1,5]oxazocin-8-yl)methyl)-3-(2-((R)-2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxoethyl)urea, PHOSPHATE ION, Peptidyl-prolyl cis-trans isomerase F, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-02 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
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6R8W
 | | Human Cyclophilin D in complex with 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide, HEXAETHYLENE GLYCOL, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-02 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
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6R9S
 | | Human Cyclophilin D in complex with bicyclic fragment | | Descriptor: | (1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol, PENTAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase F, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-04 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
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6R9U
 | | Human Cyclophilin D in complex with fragment | | Descriptor: | 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one, Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-04 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
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5H25
 | | EED in complex with PRC2 allosteric inhibitor compound 11 | | Descriptor: | 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-10-14 | | Release date: | 2017-01-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017
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5H24
 | | EED in complex with PRC2 allosteric inhibitor compound 8 | | Descriptor: | 5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-10-14 | | Release date: | 2017-01-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017
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6RA1
 | | Human Cyclophilin D in complex with norbornane fragment derivative | | Descriptor: | 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one, 2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-05 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
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4Q77
 | | Crystal structure of Rot, a global regulator of virulence genes in Staphylococcus aureus | | Descriptor: | GLYCEROL, HTH-type transcriptional regulator rot | | Authors: | Zhu, Y, Fan, X, Li, X, Teng, M. | | Deposit date: | 2014-04-24 | | Release date: | 2014-09-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure of Rot, a global regulator of virulence genes in Staphylococcus aureus.
Acta Crystallogr.,Sect.D, 70, 2014
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