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6I0K
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BU of 6i0k by Molmil
Structure of quinolinate synthase in complex with 4-mercaptophthalic acid
Descriptor: 4-mercaptoidenecyclohexa-2,5-diene-1,2-dicarboxylic acid, CHLORIDE ION, IRON/SULFUR CLUSTER, ...
Authors:Volbeda, A, Fontecilla-Camps, J.C.
Deposit date:2018-10-26
Release date:2019-03-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Design of specific inhibitors of quinolinate synthase based on [4Fe-4S] cluster coordination.
Chem.Commun.(Camb.), 55, 2019
8Q2R
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BU of 8q2r by Molmil
Crystal structure of YTHDC1 in complex with Compound 3 (ZA_431)
Descriptor: 5-chloranyl-~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine, SULFATE ION, YTH domain-containing protein 1
Authors:Bedi, R.K, Zalesak, F, Li, Y, Caflisch, A.
Deposit date:2023-08-03
Release date:2023-12-06
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Based Design of a Potent and Selective YTHDC1 Ligand.
J.Med.Chem., 67, 2024
8D95
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BU of 8d95 by Molmil
Scaffold Hopping via Ring Opening Enables Identification of Acyclic Compounds as New Complement Factor D Inhibitors
Descriptor: Complement factor D, N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide
Authors:Raman, K, Babu, Y.S.
Deposit date:2022-06-09
Release date:2022-11-02
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.166 Å)
Cite:Scaffold hopping via ring opening enables identification of acyclic compounds as new complement Factor D inhibitors.
Bioorg.Med.Chem., 74, 2022
8T5M
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BU of 8t5m by Molmil
SOS2 crystal structure with fragment bound (compound 14)
Descriptor: 1,2-ETHANEDIOL, 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol, SULFATE ION, ...
Authors:Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J.
Deposit date:2023-06-14
Release date:2024-01-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
8ZFO
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BU of 8zfo by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with GW9662 and nTZDpa
Descriptor: 2-chloro-5-nitro-N-phenylbenzamide, 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Shang, J, Kojetin, D.J.
Deposit date:2024-05-08
Release date:2024-08-07
Last modified:2025-04-23
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Elife, 13, 2024
7VPY
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BU of 7vpy by Molmil
Crystal structure of the neutralizing nanobody P86 against SARS-CoV-2
Descriptor: 1,2-ETHANEDIOL, Nanobody, SULFATE ION
Authors:Maeda, R, Fujita, J, Konishi, Y, Kazuma, Y, Yamazaki, H, Anzai, I, Yamaguchi, K, Kasai, K, Nagata, K, Yamaoka, Y, Miyakawa, K, Ryo, A, Shirakawa, K, Makino, F, Matsuura, Y, Inoue, T, Imura, A, Namba, K, Takaori-Kondo, A.
Deposit date:2021-10-18
Release date:2022-07-20
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A panel of nanobodies recognizing conserved hidden clefts of all SARS-CoV-2 spike variants including Omicron.
Commun Biol, 5, 2022
8Y7L
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BU of 8y7l by Molmil
Crystal Structure of Nur77 LBD in complex with N-(2'-(4-hydroxypiperidin-1-yl)-[4,4'-bipyridin]-2-yl)cinnamamide
Descriptor: (~{E})-~{N}-[4-[2-(4-oxidanylpiperidin-1-yl)pyridin-4-yl]pyridin-2-yl]-3-phenyl-prop-2-enamide, Nuclear receptor subfamily 4immunitygroup A member 1
Authors:Hong, W.B, Lin, T.W.
Deposit date:2024-02-04
Release date:2024-07-24
Last modified:2025-01-29
Method:X-RAY DIFFRACTION (2.683 Å)
Cite:Discovery of a novel exceptionally potent and orally active Nur77 ligand NB1 with a distinct binding mode for cancer therapy.
Acta Pharm Sin B, 14, 2024
8ZFR
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BU of 8zfr by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with T0070907 and nTZDpa
Descriptor: 2-chloro-5-nitro-N-(pyridin-4-yl)benzamide, 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Shang, J, Kojetin, D.J.
Deposit date:2024-05-08
Release date:2024-08-07
Last modified:2025-04-23
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Elife, 13, 2024
8C3X
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BU of 8c3x by Molmil
Crystal structure of Paradendryphiella salina PL7C alginate lyase
Descriptor: 1,2-ETHANEDIOL, Alginate lyase
Authors:Fredslund, F, Welner, D.W, Wilkens, C.
Deposit date:2022-12-29
Release date:2023-02-08
Last modified:2025-07-02
Method:X-RAY DIFFRACTION (0.82 Å)
Cite:Unraveling the molecular mechanism of polysaccharide lyases for efficient alginate degradation.
Nat Commun, 16, 2025
8ZFP
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BU of 8zfp by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with GW9662 and MRL24
Descriptor: (2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID, 2-chloro-5-nitro-N-phenylbenzamide, Peroxisome proliferator-activated receptor gamma
Authors:Shang, J, Kojetin, D.J.
Deposit date:2024-05-08
Release date:2024-08-07
Last modified:2025-04-23
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Elife, 13, 2024
5LO9
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BU of 5lo9 by Molmil
Thiosulfate dehydrogenase (TsdBA) from Marichromatium purpuratum - "as isolated" form
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Cytochrome C, ...
Authors:Brito, J.A, Kurth, J.M, Reuter, J, Flegler, A, Koch, T, Franke, T, Klein, E, Rowe, S, Butt, J.N, Denkmann, K, Pereira, I.A.C, Dahl, C, Archer, M.
Deposit date:2016-08-08
Release date:2016-10-12
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Electron Accepting Units of the Diheme Cytochrome c TsdA, a Bifunctional Thiosulfate Dehydrogenase/Tetrathionate Reductase.
J.Biol.Chem., 291, 2016
5LPW
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BU of 5lpw by Molmil
Crystal structure of the apo-BRI1 kinase domain (865-1160)
Descriptor: Protein BRASSINOSTEROID INSENSITIVE 1
Authors:Bojar, D, Martinez, J, Hothorn, M.
Deposit date:2016-08-15
Release date:2016-08-24
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.431 Å)
Cite:Crystal structures of the phosphorylated BRI1 kinase domain and implications for brassinosteroid signal initiation.
Plant J., 78, 2014
6TS9
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BU of 6ts9 by Molmil
Crystal structure of GES-5 carbapenemase
Descriptor: 1,2-ETHANEDIOL, BROMIDE ION, Beta-lactamase, ...
Authors:Maso, L, Tondi, D, Klein, R, Montanari, M, Bellio, C, Celenza, G, Brenk, R, Cendron, L.
Deposit date:2019-12-20
Release date:2020-03-04
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Targeting the Class A Carbapenemase GES-5 via Virtual Screening.
Biomolecules, 10, 2020
6R85
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BU of 6r85 by Molmil
Structure of Arabidopsis thaliana GLR3.3 ligand-binding domain in complex with L-glutamate
Descriptor: 1,2-ETHANEDIOL, GLUTAMIC ACID, Glutamate receptor 3.3,Glutamate receptor 3.3, ...
Authors:Alfieri, A, Pederzoli, R, Costa, A.
Deposit date:2019-03-31
Release date:2020-01-01
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:The structural bases for agonist diversity in anArabidopsis thalianaglutamate receptor-like channel.
Proc.Natl.Acad.Sci.USA, 117, 2020
6HYS
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BU of 6hys by Molmil
Crystal structure of DHX8 helicase domain bound to ADP at 2.6 angstrom
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Felisberto-Rodrigues, C, Thomas, J.C, McAndrew, P.C, Le Bihan, Y.V, Burke, R, Workman, P, van Montfort, R.L.M.
Deposit date:2018-10-22
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural and functional characterisation of human RNA helicase DHX8 provides insights into the mechanism of RNA-stimulated ADP release.
Biochem.J., 476, 2019
8EAD
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BU of 8ead by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-177
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2022-08-29
Release date:2022-09-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-177
To Be Published
7SIN
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BU of 7sin by Molmil
Structure of negative allosteric modulator-bound inactive human calcium-sensing receptor
Descriptor: 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile, Isoform 1 of Extracellular calcium-sensing receptor
Authors:Park, J, Zuo, H, Frangaj, A, Fu, Z, Yen, L.Y, Zhang, Z, Mosyak, L, Slavkovich, V.N, Liu, J, Ray, K.M, Cao, B, Vallese, F, Geng, Y, Chen, S, Grassucci, R, Dandey, V.P, Tan, Y.Z, Eng, E, Lee, Y, Kloss, B, Liu, Z, Hendrickson, W.A, Potter, C.S, Carragher, B, Graziano, J, Conigrave, A.D, Frank, J, Clarke, O.B, Fan, Q.R.
Deposit date:2021-10-14
Release date:2022-01-19
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (5.9 Å)
Cite:Symmetric activation and modulation of the human calcium-sensing receptor.
Proc.Natl.Acad.Sci.USA, 118, 2021
4RVN
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BU of 4rvn by Molmil
Crystal structure of a Putative Acyl-CoA ligase (BT_0428) from Bacteroides thetaiotaomicron VPI-5482 at 2.20 A resolution
Descriptor: 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, COENZYME A, ...
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2014-11-26
Release date:2015-01-21
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of a Putative Acyl-CoA ligase (BT_0428) from Bacteroides thetaiotaomicron VPI-5482 at 2.20 A resolution
To be published
7BYD
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BU of 7byd by Molmil
Crystal structure of SN45 TCR in complex with lipopeptide-bound Mamu-B*05104
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, B protein, ...
Authors:Morita, D, Sugita, M, Iwashita, C.
Deposit date:2020-04-22
Release date:2021-03-31
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.80003262 Å)
Cite:Crystal structure of the ternary complex of TCR, MHC class I and lipopeptides.
Int.Immunol., 32, 2020
8C1A
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BU of 8c1a by Molmil
SARS-CoV-2 NSP3 macrodomain in complex with aztreonam
Descriptor: 1,2-ETHANEDIOL, Replicase polyprotein 1ab, aztreonam
Authors:Schuller, M, Ahel, I.
Deposit date:2022-12-20
Release date:2023-03-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors.
Pathogens, 12, 2023
8CK0
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BU of 8ck0 by Molmil
Carin1 bacteriophage portal assembly
Descriptor: Portal protein
Authors:d'Acapito, A, Neumann, E, Schoehn, G.
Deposit date:2023-02-14
Release date:2023-03-15
Last modified:2025-07-02
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Structural Study of the Cobetia marina Bacteriophage 1 (Carin-1) by Cryo-EM.
J.Virol., 97, 2023
6RDJ
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BU of 6rdj by Molmil
Cryo-EM structure of Polytomella F-ATP synthase, Rotary substate 1A, focussed refinement of F1 head and rotor
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase gamma chain, ...
Authors:Murphy, B.J, Klusch, N, Yildiz, O, Kuhlbrandt, W.
Deposit date:2019-04-12
Release date:2019-07-03
Last modified:2024-05-22
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Rotary substates of mitochondrial ATP synthase reveal the basis of flexible F 1 -F o coupling.
Science, 364, 2019
5NQ1
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BU of 5nq1 by Molmil
Porcine (Sus scrofa) Major Histocompatibility Complex, class I, with human beta2 micro globulin, presenting DFEREGYSL
Descriptor: 1,2-ETHANEDIOL, ASP-PHE-GLU-ARG-GLU-GLY-TYR-SER-LEU, Beta-2-microglobulin, ...
Authors:Rizkallah, P.J, Tungatt, K, Sewell, A.K.
Deposit date:2017-04-19
Release date:2018-04-25
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig.
Plos Pathog., 14, 2018
8CJZ
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BU of 8cjz by Molmil
Carin1 bacteriophage mature capsid
Descriptor: Capsid Decoration Protein, Major Capsid Protein, Spike Base Protein
Authors:d'Acapito, A, Neumann, E, Schoehn, G.
Deposit date:2023-02-14
Release date:2023-03-15
Last modified:2025-07-02
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structural Study of the Cobetia marina Bacteriophage 1 (Carin-1) by Cryo-EM.
J.Virol., 97, 2023
6XIX
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BU of 6xix by Molmil
Triuret Hydrolase (TrtA) from Herbaspirillum sp. BH-1
Descriptor: BETA-MERCAPTOETHANOL, Cysteine hydrolase
Authors:Tassoulas, L.T, Elias, M.H, Wackett, L.P.
Deposit date:2020-06-22
Release date:2020-11-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of an ultraspecific triuret hydrolase (TrtA) establishes the triuret biodegradation pathway.
J.Biol.Chem., 296, 2020

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