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8XGT	Crystal structure of human secretory glutaminyl cyclase in complex with (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-hydroxyindolin-2-one Descriptor: (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-oxidanyl-1~{H}-indol-2-one, Glutaminyl-peptide cyclotransferase, ZINC ION Authors: Li, G.-B, Wang, X.-Y. Deposit date: 2023-12-15 Release date: 2024-06-12 Last modified: 2024-06-26 Method: X-RAY DIFFRACTION (2.813 Å) Cite: X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model. J.Med.Chem., 67, 2024
8XGB	Crystal structure of human secretory glutaminyl cyclase in complex with (S)-1-(1H-benzo[d]imidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one Descriptor: (5~{S})-1-(3~{H}-benzimidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one, Glutaminyl-peptide cyclotransferase, ZINC ION Authors: Li, G.-B, Wang, X.-Y. Deposit date: 2023-12-15 Release date: 2024-06-12 Last modified: 2024-06-26 Method: X-RAY DIFFRACTION (3.24 Å) Cite: X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model. J.Med.Chem., 67, 2024
8XGA	Crystal structure of human Golgi resident glutaminyl cyclase in complex with (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-((tetrahydro-2H-pyran-4-yl)oxy)indolin-2-one Descriptor: (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-(oxan-4-yloxy)-1~{H}-indol-2-one, Glutaminyl-peptide cyclotransferase-like protein, ZINC ION Authors: Li, G.-B, Wang, X.-Y. Deposit date: 2023-12-15 Release date: 2024-06-12 Last modified: 2024-06-26 Method: X-RAY DIFFRACTION (3.537 Å) Cite: X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model. J.Med.Chem., 67, 2024
8XFV	Crystal structure of human Golgi resident glutaminyl cyclase in complex with (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-(piperidin-4-yloxy)indolin-2-one Descriptor: 3-(1~{H}-benzimidazol-5-ylmethylidene)-4-piperidin-4-yloxy-1~{H}-indol-2-one, Glutaminyl-peptide cyclotransferase-like protein, ZINC ION Authors: Li, G.-B, Wang, X.-Y. Deposit date: 2023-12-14 Release date: 2024-06-12 Last modified: 2024-06-26 Method: X-RAY DIFFRACTION (3.13 Å) Cite: X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model. J.Med.Chem., 67, 2024
7AJR	Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors Descriptor: 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic acid, Keratinase KP2, SULFATE ION, ... Authors: Leiris, S, Davies, D.T, Sprinsky, N, Castandet, J, Behria, L, Bodnarchuk, M.S, Sutton, J.M, Mullins, T.M.G, Jones, M.W, Forrest, A.K, Pallin, T.D, Karunakar, P, Martha, S.K, Parusharamulu, B, Ramula, R, Kotha, V, Pottabathini, N, Pothukanuri, S, Lemonnier, M, Everett, M. Deposit date: 2020-09-29 Release date: 2021-02-10 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Virtual Screening Approach to Identifying a Novel and Tractable Series of Pseudomonas aeruginosa Elastase Inhibitors. Acs Med.Chem.Lett., 12, 2021
1UBH	Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), CARBON MONOXIDE, ... Authors: Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. Deposit date: 2003-04-04 Release date: 2003-04-29 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
1UBU	Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F Descriptor: (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... Authors: Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. Deposit date: 2003-04-04 Release date: 2003-04-29 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
7L1X	Structure of human CK2 alpha kinase (catalytic subunit) with the inhibitor 108600. Descriptor: (2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one, Casein kinase II subunit alpha, GLYCEROL, ... Authors: Rechkoblit, O, Aggarwal, A.K. Deposit date: 2020-12-15 Release date: 2021-08-11 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Simultaneous CK2/TNIK/DYRK1 inhibition by 108600 suppresses triple negative breast cancer stem cells and chemotherapy-resistant disease. Nat Commun, 12, 2021
1UBO	Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F Descriptor: (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), CARBON MONOXIDE, FE3-S4 CLUSTER, ... Authors: Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. Deposit date: 2003-04-04 Release date: 2003-04-29 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
1UBT	Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F Descriptor: (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... Authors: Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. Deposit date: 2003-04-04 Release date: 2003-04-29 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.34 Å) Cite: Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
1UBL	Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), CARBON MONOXIDE, ... Authors: Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. Deposit date: 2003-04-04 Release date: 2003-04-29 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
1UBR	Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F Descriptor: (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), CARBON MONOXIDE, FE3-S4 CLUSTER, ... Authors: Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. Deposit date: 2003-04-04 Release date: 2003-04-29 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.34 Å) Cite: Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
1UBK	Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), CARBON MONOXIDE, ... Authors: Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. Deposit date: 2003-04-04 Release date: 2003-04-29 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.18 Å) Cite: Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
1UBJ	Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F Descriptor: (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), CARBON MONOXIDE, FE3-S4 CLUSTER, ... Authors: Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. Deposit date: 2003-04-04 Release date: 2003-04-29 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
6J98	Crystal structure of P8 from Lactobacillus rhamnosus Descriptor: 1,2-ETHANEDIOL, GLYCEROL, P8, ... Authors: Cha, Y.J, Cho, H.S. Deposit date: 2019-01-22 Release date: 2020-03-04 Method: X-RAY DIFFRACTION (1.56 Å) Cite: Crystal structure of P8 from Lactobacillus rhamnosus To Be Published
1UBM	Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), FE3-S4 CLUSTER, ... Authors: Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. Deposit date: 2003-04-04 Release date: 2003-04-29 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
4C13	x-ray crystal structure of Staphylococcus aureus MurE with UDP-MurNAc- Ala-Glu-Lys Descriptor: CHLORIDE ION, MAGNESIUM ION, PHOSPHATE ION, ... Authors: Ruane, K.M, Roper, D.I, Fulop, V, Barreteau, H, Boniface, A, Dementin, S, Blanot, D, Mengin-Lecreulx, D, Gobec, S, Dessen, A, Dowson, C.G, Lloyd, A.J. Deposit date: 2013-08-09 Release date: 2013-10-02 Last modified: 2021-03-17 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Discovery of a first-in-class CDK2 selective degrader for AML differentiation therapy. Nat.Chem.Biol., 2021
4FYO	Crystal structure of spleen tyrosine kinase complexed with N-{(S)-1-[7-(3,4-Dimethoxy-phenylamino)-thiazolo[5,4-d]pyrimidin-5-yl]-pyrrolidin-3-yl}-terephthalamic acid Descriptor: 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid, Tyrosine-protein kinase SYK Authors: Kuglstatter, A, Slade, M. Deposit date: 2012-07-05 Release date: 2013-01-30 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Rational design of highly selective spleen tyrosine kinase inhibitors. J.Med.Chem., 55, 2012
4FZ6	Crystal structure of spleen tyrosine kinase complexed with [6-((S)-2-Methyl-pyrrolidin-1-yl)-pyridin-2-yl]-(6-phenyl-imidazo[1,2-b]pyridazin-8-yl)-amine Descriptor: N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine, Tyrosine-protein kinase SYK Authors: Kuglstatter, A, Slade, M. Deposit date: 2012-07-06 Release date: 2013-01-30 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Rational design of highly selective spleen tyrosine kinase inhibitors. J.Med.Chem., 55, 2012
4FYN	Crystal structure of spleen tyrosine kinase complexed with 3-(8-{4-[Ethyl-(2-hydroxy-ethyl)-amino]-phenylamino}-imidazo[1,2-a]pyrazin-5-yl)-phenol Descriptor: 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol, Tyrosine-protein kinase SYK Authors: Kuglstatter, A, Villasenor, A.G. Deposit date: 2012-07-05 Release date: 2013-01-30 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.318 Å) Cite: Rational design of highly selective spleen tyrosine kinase inhibitors. J.Med.Chem., 55, 2012
4ZXT	Complex of ERK2 with catechol Descriptor: AMMONIUM ION, CATECHOL, Mitogen-activated protein kinase 1, ... Authors: Kurinov, I, Malakhova, M. Deposit date: 2015-05-20 Release date: 2016-05-25 Last modified: 2016-10-05 Method: X-RAY DIFFRACTION (2 Å) Cite: A natural small molecule, catechol, induces c-Myc degradation by directly targeting ERK2 in lung cancer. Oncotarget, 7, 2016
7CAM	SARS-CoV-2 main protease (Mpro) apo structure (space group P212121) Descriptor: 3C-like proteinase Authors: Wang, Y.C, Yang, C.S, Hou, M.H, Tsai, C.L, Chou, Y.Z, Chen, Y. Deposit date: 2020-06-09 Release date: 2021-05-05 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.85 Å) Cite: Structural basis of SARS-CoV-2 main protease inhibition by a broad-spectrum anti-coronaviral drug. Am J Cancer Res, 10, 2020
7CB7	1.7A resolution structure of SARS-CoV-2 main protease (Mpro) in complex with broad-spectrum coronavirus protease inhibitor GC376 Descriptor: (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (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: Wang, Y.C, Yang, C.S, Hou, M.H, Tsai, C.L, Chou, Y.Z, Chen, Y, Hung, M.C. Deposit date: 2020-06-10 Release date: 2021-05-05 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.69 Å) Cite: Structural basis of SARS-CoV-2 main protease inhibition by a broad-spectrum anti-coronaviral drug. Am J Cancer Res, 10, 2020
7U0S	Crystal Structure of FK506-binding protein 1A from Aspergillus fumigatus Bound to Ascomycin Descriptor: (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone, ACETATE ION, FK506-binding protein 1A, ... Authors: DeBouver, N.D, Fox III, D, Hoy, M.J, Heitman, J, Lorimer, D.D, Horanyi, P.S, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2022-02-18 Release date: 2022-07-27 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus. Mbio, 13, 2022
7U0T	Crystal Structure of a human Calcineurin A - Calcineurin B fusion bound to FKBP12 and FK-520 Descriptor: (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 1,2-ETHANEDIOL, CALCIUM ION, ... Authors: Fox III, D, Mayclin, S.J, DeBouver, N.D, Hoy, M.J, Heitman, J, Lorimer, D.D, Horanyi, P.S, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2022-02-18 Release date: 2022-08-03 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.45 Å) Cite: Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus. Mbio, 13, 2022

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