5XUW
 
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6RA6
 | | Ferric murine neuroglobin Gly-loop44-47/F106A mutant | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Exertier, C, Freda, I, Montemiglio, L.C, Savino, C, Vallone, B. | | Deposit date: | 2019-04-05 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Lack of orientation selectivity of the heme insertion in murine neuroglobin revealed by resonance Raman spectroscopy.
Febs J., 287, 2020
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7TEF
 | | Cytochrome P450 14 alpha-sterol demethylase CYP51 from Mycobacterium marinum | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cytochrome P450 51B1 Cyp51B1, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Mohamed, H.A, Bruning, J.B, Bell, S.G. | | Deposit date: | 2022-01-04 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | A comparison of the bacterial CYP51 cytochrome P450 enzymes from Mycobacterium marinum and Mycobacterium tuberculosis.
J.Steroid Biochem.Mol.Biol., 221, 2022
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8SV9
 | | Crystal structure of ULK1 kinase domain with inhibitor MR-2088 | | Descriptor: | (4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Schonbrunn, E, Sun, L. | | Deposit date: | 2023-05-15 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of potent and selective ULK1/2 inhibitors based on 7-azaindole scaffold with favorable in vivo properties.
Eur.J.Med.Chem., 266, 2024
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5BQB
 | | Crystal structure of Norrin, a Wnt signalling activator, Crystal Form III | | Descriptor: | CHLORIDE ION, CITRIC ACID, Norrin | | Authors: | Chang, T.-H, Hsieh, F.-L, Harlos, K, Jones, E.Y. | | Deposit date: | 2015-05-28 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure and functional properties of Norrin mimic Wnt for signalling with Frizzled4, Lrp5/6, and proteoglycan.
Elife, 4, 2015
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7T1F
 | | Crystal structure of GDP-bound T50I mutant of human KRAS4B | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION | | Authors: | Zhang, Y, Zhang, C. | | Deposit date: | 2021-12-01 | | Release date: | 2022-12-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and functional analyses of a germline KRAS T50I mutation provide insights into Raf activation.
JCI Insight, 8, 2023
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6R5H
 | | Major aspartyl peptidase 1 from C. neoformans | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | Deposit date: | 2019-03-25 | | Release date: | 2021-04-07 | | Last modified: | 2021-06-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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8SWL
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4Q1N
 | | Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors | | Descriptor: | (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Schiering, N, D'Arcy, A, Irie, O, Yokokawa, F. | | Deposit date: | 2014-04-04 | | Release date: | 2014-08-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors.
ACS Med Chem Lett, 5, 2014
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4PYV
 | | Crystal structure of renin in complex with compound4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Renin, ... | | Authors: | Ostermann, N, Zink, F. | | Deposit date: | 2014-03-28 | | Release date: | 2014-10-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors.
ACS Med Chem Lett, 5, 2014
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6AV9
 | | CryoEM structure of Mical Oxidized Actin (Class 1) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle | | Authors: | Grintsevich, E.E, Ge, P, Sawaya, M.R, Yesilyurt, H.G, Terman, J.R, Zhou, Z.H, Reisler, E. | | Deposit date: | 2017-09-01 | | Release date: | 2018-01-17 | | Last modified: | 2019-11-27 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Catastrophic disassembly of actin filaments via Mical-mediated oxidation.
Nat Commun, 8, 2017
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5B2W
 | | Crystal Structure of P450BM3 with N-perfluorododecanoyl-L-tryptophan | | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosakis(fluoranyl)dodecanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2016-02-03 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of P450BM3 with decoy molecules
to be published
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7SZ8
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5BUE
 | | ERK2 complexed with N-benzylpyridone tetrahydroazaindazole | | Descriptor: | 1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one, Mitogen-activated protein kinase 1, NICKEL (II) ION | | Authors: | Bellamacina, C.R, Shu, W, Bussiere, D.E, Bagdanoff, J.T. | | Deposit date: | 2015-06-03 | | Release date: | 2015-07-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
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7T1E
 | | Structure of monomeric and dimeric human CCL20 | | Descriptor: | C-C motif chemokine 20, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Peterson, F.C, Riutta, S.J, Volkman, B.F. | | Deposit date: | 2021-12-01 | | Release date: | 2022-12-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.459 Å) | | Cite: | The Chemokine, CCL20, and Its Receptor, CCR6, in the Pathogenesis and Treatment of Psoriasis and Psoriatic Arthritis
J Psoriasis Psoriatic Arthritis, 8, 2023
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6R61
 | | Major aspartyl peptidase 1 from C. neoformans in complex with Inhibitor LP258 | | Descriptor: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | Deposit date: | 2019-03-26 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Major aspartyl peptidase 1 from C. neoformans in complex with Inhibitor LP258
To Be Published
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6R6A
 | | Major aspartyl peptidase 1 from C. neoformans | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Endopeptidase, ... | | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | Deposit date: | 2019-03-26 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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6AY6
 | | Naegleria fowleri CYP51-voriconazole complex | | Descriptor: | CYP51, sterol 14alpha-demethylase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-07 | | Release date: | 2017-11-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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7T3S
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4XOZ
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | Mitogen-activated protein kinase 1, N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine, SULFATE ION | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-16 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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4XPC
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7T80
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6AYL
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5XW2
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5XX7
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