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7B1H
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BU of 7b1h by Molmil
Monoclinic P21 Structure of Human Mad1 C-terminal Domain in Complex with Phosphorylated Bub1 CD1 Domain
Descriptor: Mitotic checkpoint serine/threonine-protein kinase BUB1, Mitotic spindle assembly checkpoint protein MAD1
Authors:Fischer, E, Bellini, D, Barford, D.
Deposit date:2020-11-24
Release date:2021-03-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Molecular mechanism of Mad1 kinetochore targeting by phosphorylated Bub1.
Embo Rep., 22, 2021
7B1F
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BU of 7b1f by Molmil
Orthorhombic P212121 Structure of Human Mad1 C-terminal Domain in Complex with Phosphorylated Bub1 CD1 Domain
Descriptor: Mitotic checkpoint serine/threonine-protein kinase BUB1, Mitotic spindle assembly checkpoint protein MAD1
Authors:Fischer, E, Bellini, D, Barford, D.
Deposit date:2020-11-24
Release date:2021-03-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Molecular mechanism of Mad1 kinetochore targeting by phosphorylated Bub1.
Embo Rep., 22, 2021
7B1J
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BU of 7b1j by Molmil
Orthorhombic P21212 Structure of Human Mad1 C-terminal Domain in Complex with Phosphorylated Bub1 CD1 Domain
Descriptor: Mitotic checkpoint serine/threonine-protein kinase BUB1, Mitotic spindle assembly checkpoint protein MAD1
Authors:Fischer, E, Bellini, D, Barford, D.
Deposit date:2020-11-25
Release date:2021-03-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Molecular mechanism of Mad1 kinetochore targeting by phosphorylated Bub1.
Embo Rep., 22, 2021
7QCG
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BU of 7qcg by Molmil
Structure of SARS-CoV-2 Papain-like Protease bound to N-(2-pyrrolidyl)-3,4,5-trihydroxybenzoylhydrazone
Descriptor: 3,4,5-tris(oxidanyl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide, CHLORIDE ION, GLYCEROL, ...
Authors:Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
Deposit date:2021-11-23
Release date:2022-03-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
7A1B
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BU of 7a1b by Molmil
Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6-dibromo-1H-triazolo[4,5-b]pyridine
Descriptor: 1,2-ETHANEDIOL, 5,6-dibromo-1H-triazolo[4,5-b]pyridine, CHLORIDE ION, ...
Authors:Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P.
Deposit date:2020-08-12
Release date:2020-12-09
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.287 Å)
Cite:Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase.
Bioorg.Chem., 106, 2021
8ONW
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BU of 8onw by Molmil
Crystal structure of the hetero-dimeric complex from Archaeoglobus fulgidus PRC1 and PRC2 domains
Descriptor: PRC-barrel domain-containing protein
Authors:Ciziene, D, Bellini, D, Lowe, J.Y.
Deposit date:2023-04-04
Release date:2024-04-10
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Crystal structure of the hetero-dimeric complex from Archaeoglobus fulgidus PRC1 and PRC2 domains
To Be Published
7QCM
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BU of 7qcm by Molmil
Structure of SARS-CoV-2 Papain-like Protease bound to N-(3-methoxy-4-hydroxy-acetophenone)thiosemicarbazone
Descriptor: CHLORIDE ION, GLYCEROL, N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone, ...
Authors:Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
Deposit date:2021-11-24
Release date:2022-03-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
7QCJ
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BU of 7qcj by Molmil
Structure of SARS-CoV-2 Papain-like Protease bound to N-(2,4-dihydroxybenzylidene)-thiosemicarbazone
Descriptor: CHLORIDE ION, GLYCEROL, N-(2,4-dihydroxybenzylidene)-thiosemicarbazone, ...
Authors:Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
Deposit date:2021-11-24
Release date:2022-03-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
7QCK
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BU of 7qck by Molmil
Structure of SARS-CoV-2 Papain-like Protease bound to N-(2,5-dihydroxybenzylidene)-thiosemicarbazone
Descriptor: CHLORIDE ION, GLYCEROL, N-(2,5-dihydroxybenzylidene)-thiosemicarbazone, ...
Authors:Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
Deposit date:2021-11-24
Release date:2022-03-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
7QCI
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BU of 7qci by Molmil
Structure of SARS-CoV-2 Papain-like Protease bound to N-(3,4-dihydroxybenzylidene)-thiosemicarbazone
Descriptor: CHLORIDE ION, GLYCEROL, N-(3,4-dihydroxybenzylidene)-thiosemicarbazone, ...
Authors:Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
Deposit date:2021-11-24
Release date:2022-03-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
7QCH
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BU of 7qch by Molmil
Structure of SARS-CoV-2 Papain-like Protease bound to N-(3,5-dimethoxy-4-hydroxybenzyliden)thiosemicarbazone
Descriptor: CHLORIDE ION, GLYCEROL, N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone, ...
Authors:Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
Deposit date:2021-11-24
Release date:2022-03-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
1XG2
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BU of 1xg2 by Molmil
Crystal structure of the complex between pectin methylesterase and its inhibitor protein
Descriptor: Pectinesterase 1, Pectinesterase inhibitor
Authors:Di Matteo, A, Raiola, A, Camardella, L, Giovane, A, Bonivento, D, De Lorenzo, G, Cervone, F, Bellincampi, D, Tsernoglou, D.
Deposit date:2004-09-16
Release date:2005-03-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Basis for the Interaction between Pectin Methylesterase and a Specific Inhibitor Protein
Plant Cell, 17, 2005
7YYH
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BU of 7yyh by Molmil
Structure of the human CCANdeltaT CENP-A alpha-satellite complex
Descriptor: Centromere protein C, Centromere protein H, Centromere protein I, ...
Authors:Yatskevich, S, Muir, K.W, Bellini, D, Zhang, Z, Yang, J, Tischer, T, Predin, M, Dendooven, T, McLaughlin, S.H, Barford, D.
Deposit date:2022-02-17
Release date:2022-05-18
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (8.9 Å)
Cite:Structure of the human inner kinetochore bound to a centromeric CENP-A nucleosome.
Science, 376, 2022
7YWX
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BU of 7ywx by Molmil
Structure of the human CCAN CENP-A alpha-satellite complex
Descriptor: Centromere protein C, Centromere protein H, Centromere protein I, ...
Authors:Yatskevich, S, Muir, K.W, Bellini, D, Zhang, Z, Yang, J, Tischer, T, Predin, M, Dendooven, T, McLaughlin, S.H, Barford, D.
Deposit date:2022-02-14
Release date:2022-05-18
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (12 Å)
Cite:Structure of the human inner kinetochore bound to a centromeric CENP-A nucleosome.
Science, 376, 2022
8Q9S
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BU of 8q9s by Molmil
STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE INHIBITOR SGC-CK2-1
Descriptor: 1,2-ETHANEDIOL, Casein kinase II subunit alpha', ~{N}-[5-[[3-cyano-7-(cyclopropylamino)-3~{H}-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]propanamide
Authors:Werner, C, Lindenblatt, D, Niefind, K.
Deposit date:2023-08-21
Release date:2023-12-06
Method:X-RAY DIFFRACTION (1.352 Å)
Cite:Discovery and Exploration of Protein Kinase CK2 Binding Sites Using CK2alpha Cys336Ser as an Exquisite Crystallographic Tool
Kinases Phosphatases, 2023
7PSU
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BU of 7psu by Molmil
Structure of protein kinase CK2alpha mutant K198R associated with the Okur-Chung Neurodevelopmental Syndrome
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha, ...
Authors:Werner, C, Gast, A, Lindenblatt, D, Nickelsen, K, Niefind, K, Jose, J, Hochscherf, J.
Deposit date:2021-09-23
Release date:2022-03-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Structural and Enzymological Evidence for an Altered Substrate Specificity in Okur-Chung Neurodevelopmental Syndrome Mutant CK2 alpha Lys198Arg.
Front Mol Biosci, 9, 2022
5LPG
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BU of 5lpg by Molmil
Structure of NUDT15 in complex with 6-thio-GMP
Descriptor: MAGNESIUM ION, Probable 8-oxo-dGTP diphosphatase NUDT15, [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-sulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Authors:Masuyer, G, Carter, M, Rehling, D, Stenmark, P, Helleday, T, Jemth, A.-S, Valerie, N.C.K, Homan, E, Herr, P, Bevc, L, Page, B.D.G, Hagenkort, A.
Deposit date:2016-08-12
Release date:2016-08-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:NUDT15 Hydrolyzes 6-Thio-DeoxyGTP to Mediate the Anticancer Efficacy of 6-Thioguanine.
Cancer Res., 76, 2016
8RTZ
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BU of 8rtz by Molmil
The structure of E. coli penicillin binding protein 3 (PBP3) in complex with a bicyclic peptide inhibitor
Descriptor: 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Bicyclic peptide inhibitor, Peptidoglycan D,D-transpeptidase FtsI
Authors:Newman, H, Rowland, C.E, Dods, R, Lewis, N, Stanway, S.J, Bellini, D, Beswick, P.
Deposit date:2024-01-29
Release date:2024-04-03
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery and chemical optimisation of a Potent, Bi-cyclic (Bicycle) Antimicrobial Inhibitor of Escherichia coli PBP3
To Be Published
1Y8J
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BU of 1y8j by Molmil
Crystal Structure of human NEP complexed with an imidazo[4,5-c]pyridine inhibitor
Descriptor: 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ...
Authors:Sahli, S, Frank, B, Schweizer, W.B, Diederich, F, Blum-Kaelin, D, Aebi, J.D, Bohm, H.J, Oefner, C, Dale, G.E.
Deposit date:2004-12-13
Release date:2005-06-07
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Second-Generation Inhibitors for the Metalloprotease Neprilysin Based on Bicyclic Heteroaromatic Scaffolds: Synthesis, Biological Activity, and X-ray Crystal Structure Analysis
HELV.CHIM.ACTA, 88, 2005
4CFH
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BU of 4cfh by Molmil
Structure of an active form of mammalian AMPK
Descriptor: 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ...
Authors:Xiao, B, Sanders, M.J, Underwood, E, Heath, R, Mayer, F, Carmena, D, Jing, C, Walker, P.A, Eccleston, J.F, Haire, L.F, Saiu, P, Howell, S.A, Aasland, R, Martin, S.R, Carling, D, Gamblin, S.J.
Deposit date:2013-11-18
Release date:2013-12-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.24 Å)
Cite:Structure of Mammalian Ampk and its Regulation by Adp
Nature, 472, 2011
8PK3
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BU of 8pk3 by Molmil
CryoEM reconstruction of hemagglutinin HK68 of Influenza A virus bound to an Affimer reagent
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Affimer molecule (A31), ...
Authors:Debski-Antoniak, O, Flynn, A, Klebl, D.P, Tiede, C, Muench, S, Tomlinson, D, Fontana, J.
Deposit date:2023-06-24
Release date:2024-01-03
Last modified:2024-05-29
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Exploiting the Affimer platform against influenza A virus
To Be Published
4B7P
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BU of 4b7p by Molmil
Structure of HSP90 with NMS-E973 inhibitor bound
Descriptor: 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Fogliatto, G, Gianellini, L, Brasca, M.G, Casale, E, Ballinari, D, Ciomei, M, Degrassi, A, De Ponti, A, Germani, M, Guanci, M, Paolucci, M, Polucci, P, Russo, M, Sola, F, Valsasina, B, Visco, C, Zuccotto, F, Donati, D, Felder, E, Galvani, A, Pesenti, E, Mantegani, S, Isacchi, A.
Deposit date:2012-08-21
Release date:2013-05-29
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Nms-E973, a Novel Synthetic Inhibitor of Hsp90 with Activity in Models of Drug Resistance to Targeted Agents, Including Intracranial Metastases.
Clin.Cancer Res., 19, 2013
4CFF
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BU of 4cff by Molmil
Structure of full length human AMPK in complex with a small molecule activator, a thienopyridone derivative (A-769662)
Descriptor: 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-1, ...
Authors:Xiao, B, Sanders, M.J, Carmena, D, Bright, N.J, Haire, L.F, Underwood, E, Patel, B.R, Heath, R.B, Walker, P.A, Hallen, S, Giordanetto, F, Martin, S.R, Carling, D, Gamblin, S.J.
Deposit date:2013-11-14
Release date:2013-12-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.924 Å)
Cite:Structural Basis of Ampk Regulation by Small Molecule Activators.
Nat.Commun., 4, 2013
5UBL
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BU of 5ubl by Molmil
A circularly permuted version of PvdQ (cpPvdQ)
Descriptor: Acyl-homoserine lactone acylase PvdQ
Authors:Wu, R, Mascarenhas, R, Catlin, D, Clevenger, K, Fast, W, Liu, D.
Deposit date:2016-12-20
Release date:2017-03-01
Last modified:2019-11-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Circular Permutation Reveals a Chromophore Precursor Binding Pocket of the Siderophore Tailoring Enzyme PvdQ
To Be Published
7BAG
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BU of 7bag by Molmil
C3b in complex with CP40
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, AMINO GROUP, ...
Authors:Lamers, C, Xue, X, Smiesko, M, van Son, H, Wagner, B, Sfyroera, G, Gros, P, Lambris, J, Ricklin, D.
Deposit date:2020-12-15
Release date:2022-01-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Insight into mode-of-action and structural determinants of the compstatin family of clinical complement inhibitors.
Nat Commun, 13, 2022

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