7E3O
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4J51
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2LWF
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![BU of 2lwf by Molmil](/molmil-images/mine/2lwf) | Structure of N-terminal domain of a plant Grx | Descriptor: | Monothiol glutaredoxin-S16, chloroplastic | Authors: | Feng, Y. | Deposit date: | 2012-07-28 | Release date: | 2013-05-22 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural insights into the N-terminal GIY-YIG endonuclease activity of Arabidopsis glutaredoxin AtGRXS16 in chloroplasts. Proc.Natl.Acad.Sci.USA, 110, 2013
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7XDK
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![BU of 7xdk by Molmil](/molmil-images/mine/7xdk) | Cryo-EM structure of SARS-CoV-2 Delta Spike protein in complex with BA7054 and BA7125 fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BA7054 fab, ... | Authors: | Liu, Z, Lui, S, Gao, Y. | Deposit date: | 2022-03-27 | Release date: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Biparatopic antibody BA7208/7125 effectively neutralizes SARS-CoV-2 variants including Omicron BA.1-BA.5. Cell Discov, 9, 2023
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8HIF
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![BU of 8hif by Molmil](/molmil-images/mine/8hif) | One asymmetric unit of Singapore grouper iridovirus capsid | Descriptor: | Major capsid protein, Penton protein (VP14), VP137, ... | Authors: | Zhao, Z.N, Liu, C.C, Zhu, D.J, Qi, J.X, Zhang, X.Z, Gao, G.F. | Deposit date: | 2022-11-20 | Release date: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Near-atomic architecture of Singapore grouper iridovirus and implications for giant virus assembly. Nat Commun, 14, 2023
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6MDB
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![BU of 6mdb by Molmil](/molmil-images/mine/6mdb) | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyrimidinone 5 | Descriptor: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Fodor, M, Stams, T. | Deposit date: | 2018-09-04 | Release date: | 2019-02-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | 6-Amino-3-methylpyrimidinones as Potent, Selective, and Orally Efficacious SHP2 Inhibitors. J. Med. Chem., 62, 2019
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6LXT
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![BU of 6lxt by Molmil](/molmil-images/mine/6lxt) | Structure of post fusion core of 2019-nCoV S2 subunit | Descriptor: | Spike protein S2, TETRAETHYLENE GLYCOL, ZINC ION | Authors: | Zhu, Y, Sun, F. | Deposit date: | 2020-02-11 | Release date: | 2020-02-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Inhibition of SARS-CoV-2 (previously 2019-nCoV) infection by a highly potent pan-coronavirus fusion inhibitor targeting its spike protein that harbors a high capacity to mediate membrane fusion. Cell Res., 30, 2020
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6MD7
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7UF8
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![BU of 7uf8 by Molmil](/molmil-images/mine/7uf8) | Structure of CtdP in complex with penicimutamide E and NADP+ | Descriptor: | 1,2-ETHANEDIOL, CtdP, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Rivera, S, Liu, Z, Newmister, S.A, Gao, X, Sherman, D.H. | Deposit date: | 2022-03-22 | Release date: | 2023-02-22 | Last modified: | 2023-04-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | An NmrA-like enzyme-catalysed redox-mediated Diels-Alder cycloaddition with anti-selectivity. Nat.Chem., 15, 2023
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5HMH
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![BU of 5hmh by Molmil](/molmil-images/mine/5hmh) | HDM2 in complex with a 3,3-Disubstituted Piperidine | Descriptor: | 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Scapin, G. | Deposit date: | 2016-01-16 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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5HMK
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![BU of 5hmk by Molmil](/molmil-images/mine/5hmk) | HDM2 in complex with a 3,3-Disubstituted Piperidine | Descriptor: | E3 ubiquitin-protein ligase Mdm2, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone | Authors: | Scapin, G. | Deposit date: | 2016-01-16 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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5FBN
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![BU of 5fbn by Molmil](/molmil-images/mine/5fbn) | BTK kinase domain with inhibitor 1 | Descriptor: | 1,2-ETHANEDIOL, 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | Authors: | Raaijmakers, H.C.A, Vu-Pham, D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis. Acs Med.Chem.Lett., 7, 2016
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5HMI
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![BU of 5hmi by Molmil](/molmil-images/mine/5hmi) | HDM2 in complex with a 3,3-Disubstituted Piperidine | Descriptor: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone | Authors: | Scapin, G. | Deposit date: | 2016-01-16 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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5FBO
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![BU of 5fbo by Molmil](/molmil-images/mine/5fbo) | BTK-inhibitor co-structure | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2015-12-14 | Release date: | 2016-03-23 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.894 Å) | Cite: | Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis. ACS Med Chem Lett, 7, 2016
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6M1K
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![BU of 6m1k by Molmil](/molmil-images/mine/6m1k) | USP7 in complex with a novel inhibitor | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate | Authors: | Liu, S.J, Zhou, X.Y, Li, M.L, Sun, H.B, Wen, X.A. | Deposit date: | 2020-02-26 | Release date: | 2021-03-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.255 Å) | Cite: | N-benzylpiperidinol derivatives as novel USP7 inhibitors: Structure-activity relationships and X-ray crystallographic studies. Eur.J.Med.Chem., 199, 2020
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6W92
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![BU of 6w92 by Molmil](/molmil-images/mine/6w92) | Human UHRF1 TTD domain | Descriptor: | E3 ubiquitin-protein ligase UHRF1 | Authors: | Campbell, J.C, Chang, L, Sankaran, B, Young, D.W. | Deposit date: | 2020-03-21 | Release date: | 2021-02-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of small molecules targeting the tandem tudor domain of the epigenetic factor UHRF1 using fragment-based ligand discovery. Sci Rep, 11, 2021
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8SMQ
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![BU of 8smq by Molmil](/molmil-images/mine/8smq) | Crystal Structure of the N-terminal Domain of the Cryptic Surface Protein (CD630_25440) from Clostridium difficile. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Kiryukhina, O, Wawrzak, Z, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID), Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2023-04-26 | Release date: | 2023-05-10 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Protein target highlights in CASP15: Analysis of models by structure providers. Proteins, 91, 2023
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4TQ5
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![BU of 4tq5 by Molmil](/molmil-images/mine/4tq5) | Structure of a UbiA homolog from Archaeoglobus fulgidus | Descriptor: | octyl beta-D-glucopyranoside, prenyltransferase | Authors: | Huang, H, Levin, E.J, Bai, Y, Zhou, M, New York Consortium on Membrane Protein Structure (NYCOMPS) | Deposit date: | 2014-06-10 | Release date: | 2014-07-16 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.2023 Å) | Cite: | Structure of a Membrane-Embedded Prenyltransferase Homologous to UBIAD1. Plos Biol., 12, 2014
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4TQ6
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![BU of 4tq6 by Molmil](/molmil-images/mine/4tq6) | Structure of a UbiA homolog from Archaeoglobus fulgidus bound to Cd2+ | Descriptor: | CADMIUM ION, prenyltransferase | Authors: | Huang, H, Levin, E.J, Bai, Y, Zhou, M, New York Consortium on Membrane Protein Structure (NYCOMPS) | Deposit date: | 2014-06-10 | Release date: | 2014-07-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.0678 Å) | Cite: | Structure of a Membrane-Embedded Prenyltransferase Homologous to UBIAD1. Plos Biol., 12, 2014
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4TQ4
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![BU of 4tq4 by Molmil](/molmil-images/mine/4tq4) | Structure of a UbiA homolog from Archaeoglobus fulgidus bound to DMAPP and Mg2+ | Descriptor: | DIMETHYLALLYL DIPHOSPHATE, MAGNESIUM ION, prenyltransferase | Authors: | Huang, H, Levin, E.J, Bai, Y, Zhou, M, New York Consortium on Membrane Protein Structure (NYCOMPS) | Deposit date: | 2014-06-10 | Release date: | 2014-07-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5025 Å) | Cite: | Structure of a Membrane-Embedded Prenyltransferase Homologous to UBIAD1. Plos Biol., 12, 2014
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4TQ3
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![BU of 4tq3 by Molmil](/molmil-images/mine/4tq3) | Structure of a UbiA homolog from Archaeoglobus fulgidus bound to GPP and Mg2+ | Descriptor: | GERANYL DIPHOSPHATE, MAGNESIUM ION, Prenyltransferase | Authors: | Huang, H, Levin, E.J, Bai, Y, Zhou, M, New York Consortium on Membrane Protein Structure (NYCOMPS) | Deposit date: | 2014-06-10 | Release date: | 2014-07-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4076 Å) | Cite: | Structure of a Membrane-Embedded Prenyltransferase Homologous to UBIAD1. Plos Biol., 12, 2014
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8EWV
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![BU of 8ewv by Molmil](/molmil-images/mine/8ewv) | DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | Authors: | Schreiber, S.L, Shu, W, Ma, X, Michaud, G, Bonazzi, S, Berst, F. | Deposit date: | 2022-10-24 | Release date: | 2023-10-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | DNA-encoded library-enabled discovery of proximity-inducing small molecules. Nat.Chem.Biol., 20, 2024
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6VYJ
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![BU of 6vyj by Molmil](/molmil-images/mine/6vyj) | Human UHRF1 TTD domain in complex with a fragment | Descriptor: | 2,4-dimethylpyridine, E3 ubiquitin-protein ligase UHRF1, beta-D-glucopyranose | Authors: | Campbell, J.C, Chang, L, Young, D.W. | Deposit date: | 2020-02-26 | Release date: | 2021-01-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Discovery of small molecules targeting the tandem tudor domain of the epigenetic factor UHRF1 using fragment-based ligand discovery. Sci Rep, 11, 2021
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8SBJ
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![BU of 8sbj by Molmil](/molmil-images/mine/8sbj) | Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors | Descriptor: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Elling, R.A, Tang, J. | Deposit date: | 2023-04-03 | Release date: | 2023-07-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
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8SBC
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![BU of 8sbc by Molmil](/molmil-images/mine/8sbc) | Co-structure of Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform and brain penetrant inhibitors | Descriptor: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Knapp, M.S, Elling, R.A, Tang, J. | Deposit date: | 2023-04-03 | Release date: | 2023-07-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
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