4YC3
| CDK1/CyclinB1/CKS2 Apo | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, ... | Authors: | Brown, N.R, Korolchuk, S, Martin, M.P, Stanley, W, Moukhametzianov, R, Noble, M.E.M, Endicott, J.A. | Deposit date: | 2015-02-19 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | CDK1 structures reveal conserved and unique features of the essential cell cycle CDK. Nat Commun, 6, 2015
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7WRP
| Crystal Structure of pks13-ACP domain from Corynebacterium diphtheriae | Descriptor: | 4'-PHOSPHOPANTETHEINE, Polyketide synthase involved in mycolic acid biosynthesis | Authors: | Liu, X. | Deposit date: | 2022-01-27 | Release date: | 2022-02-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.794 Å) | Cite: | Crystal structures of FadD32 and pks13-ACP domain from Corynebacterium diphtheriae. Biochem.Biophys.Res.Commun., 590, 2022
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4D3O
| Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-(3-(2-(1H-Pyrrolo(2,3-b)pyridin-6-yl)ethyl)-5-(aminomethyl) phenethyl)-4-methylpyridin-2-amine | Descriptor: | 6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine, CHLORIDE ION, GLYCEROL, ... | Authors: | Holden, J.K, Poulos, T.L. | Deposit date: | 2014-10-23 | Release date: | 2015-01-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors. J.Med.Chem., 58, 2015
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4CU1
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2014-03-15 | Release date: | 2014-05-07 | Last modified: | 2014-06-04 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
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4CTP
| Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl) ethyl)phenyl)ethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2014-03-15 | Release date: | 2014-05-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
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4CU0
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with (R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl) ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine | Descriptor: | (R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2014-03-15 | Release date: | 2014-05-07 | Last modified: | 2014-06-04 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
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4CTR
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 2-(6-Amino-4-methylpyridin-2-yl)-1-(3-(2-(6-amino-4- methylpyridin-2-yl)ethyl )phenyl)ethan-1-ol | Descriptor: | (1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2014-03-15 | Release date: | 2014-05-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
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4CTU
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl) phenyl)propyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[(2R)-3-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}propyl]-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2014-03-15 | Release date: | 2014-05-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
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6KIK
| Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with inhibitor tolrestat | Descriptor: | Oxidoreductase, aldo/keto reductase family, TOLRESTAT | Authors: | Zhang, C.Y, Liu, X.M, Wang, C, Tang, W.R. | Deposit date: | 2019-07-18 | Release date: | 2019-09-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
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7K1V
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6KY6
| Crystal structure of a thermostable aldo-keto reductase Tm1743 in complexs with inhibitor epalrestat in space group P3221cc | Descriptor: | 2,5-diketo-D-gluconic acid reductase, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Zhang, C.Y, Min, Z.Z, Liu, X.M, Wang, C, Tang, W.R. | Deposit date: | 2019-09-16 | Release date: | 2019-10-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
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1EVW
| L116A MUTANT OF THE HOMING ENDONUCLEASE I-PPOI COMPLEXED TO HOMING SITE DNA. | Descriptor: | DNA (5'-D(*TP*GP*AP*CP*TP*CP*TP*CP*TP*TP*AP*A)-3'), DNA (5'-D(*TP*GP*GP*CP*TP*AP*CP*CP*TP*TP*AP*A)-3'), DNA (5'-D(P*GP*AP*GP*AP*GP*TP*CP*A)-3'), ... | Authors: | Galburt, E.A, Jurica, M.S, Chevalier, B.S, Erho, D, Stoddard, B.L. | Deposit date: | 2000-04-20 | Release date: | 2000-08-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Conformational changes and cleavage by the homing endonuclease I-PpoI: a critical role for a leucine residue in the active site. J.Mol.Biol., 300, 2000
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1EVX
| APO CRYSTAL STRUCTURE OF THE HOMING ENDONUCLEASE, I-PPOI | Descriptor: | INTRON-ENCODED HOMING ENDONUCLEASE I-PPOI, SULFATE ION, ZINC ION | Authors: | Galburt, E.A, Jurica, M.S, Chevalier, B.S, Erho, D, Stoddard, B.L. | Deposit date: | 2000-04-20 | Release date: | 2000-08-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Conformational changes and cleavage by the homing endonuclease I-PpoI: a critical role for a leucine residue in the active site. J.Mol.Biol., 300, 2000
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6K0Y
| Study of the interactions of a novel monoclonal antibody, mAb059c, with the hPD-1 receptor | Descriptor: | 1,2-ETHANEDIOL, Antibody Heavy Chain, Antibody Light Chain, ... | Authors: | Liu, J.X, Wang, G.Q. | Deposit date: | 2019-05-08 | Release date: | 2019-12-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Study of the interactions of a novel monoclonal antibody, mAb059c, with the hPD-1 receptor. Sci Rep, 9, 2019
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7CBQ
| Crystal structure of PDE4D catalytic domain in complex with Apremilast | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide, ... | Authors: | Zhang, X.L, Xu, Y.C. | Deposit date: | 2020-06-13 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment. Eur.J.Med.Chem., 211, 2021
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6KIY
| Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with inhibitor Epalrestat | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Oxidoreductase, aldo/keto reductase family, ... | Authors: | Zhang, C.Y, Liu, X.M, Wang, C, Min, Z.Z, Xu, X.L. | Deposit date: | 2019-07-20 | Release date: | 2019-09-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
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4CTZ
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine | Descriptor: | (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2014-03-15 | Release date: | 2014-05-07 | Last modified: | 2014-12-03 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
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7CBJ
| Crystal structure of PDE4D catalytic domain in complex with compound 36 | Descriptor: | (1S)-1-[(7-chloranyl-1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | Authors: | Zhang, X.L, Xu, Y.C. | Deposit date: | 2020-06-12 | Release date: | 2021-06-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment. Eur.J.Med.Chem., 211, 2021
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4CTY
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with (R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl) ethyl)phenyl)ethyl)-4-methylpyridin-2-amine | Descriptor: | (R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2014-03-15 | Release date: | 2014-05-07 | Last modified: | 2014-06-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
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4CTV
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl) pyridin-2-yl)propyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)propyl)-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2014-03-15 | Release date: | 2014-05-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
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4CTT
| Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine | Descriptor: | (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2014-03-15 | Release date: | 2014-05-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
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1QCZ
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6LRM
| Crystal structure of PDE4D catalytic domain in complex with arctigenin | Descriptor: | 1,2-ETHANEDIOL, Arctigenin, MAGNESIUM ION, ... | Authors: | Zhang, X.L, Li, M.J, Xu, Y.C. | Deposit date: | 2020-01-16 | Release date: | 2021-04-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Identification of phosphodiesterase-4 as the therapeutic target of arctigenin in alleviating psoriatic skin inflammation. J Adv Res, 33, 2021
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6M2N
| SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor | Descriptor: | 3C-like proteinase, 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one | Authors: | Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C. | Deposit date: | 2020-02-28 | Release date: | 2020-04-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.198 Å) | Cite: | Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients. Acta Pharmacol.Sin., 41, 2020
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6M2Q
| SARS-CoV-2 3CL protease (3CL pro) apo structure (space group C21) | Descriptor: | 3C-like proteinase | Authors: | Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C. | Deposit date: | 2020-02-28 | Release date: | 2020-04-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients. Acta Pharmacol.Sin., 41, 2020
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