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4UX6
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BU of 4ux6 by Molmil
The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS)
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, NITRIC OXIDE SYNTHASE, INDUCIBLE, ...
Authors:Cheshire, D.R, Andrews, G, Beaton, H.G, Birkinshaw, T, Boughton-Smith, N, Connolly, S, Cook, T.R, Cooper, A, Cooper, S.L, Cox, D, Dixon, J, Gensmantel, N, Hamley, P.J, Harrison, R, Hartopp, P, Kack, H, Luker, T, Mete, A, Millichip, I, Nicholls, D.J, Pimm, A.D, St-Gallay, S.A, Wallace, A.V.
Deposit date:2014-08-19
Release date:2014-10-08
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (3 Å)
Cite:The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos).
Bioorg.Med.Chem.Lett., 21, 2011
4UWT
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BU of 4uwt by Molmil
Hypocrea jecorina Cel7A E212Q mutant in complex with p-nitrophenyl cellobioside
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CELLOBIOHYDROLASE CEL7A, COBALT (II) ION, ...
Authors:Nutt, A, Momeni, M.H, Johansson, G, Stahlberg, J.
Deposit date:2014-08-14
Release date:2015-08-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation.
Febs J., 2022
6L05
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BU of 6l05 by Molmil
Crystal structure of uPA_H99Y in complex with 50F
Descriptor: 3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide, Urokinase-type plasminogen activator
Authors:Buckley, B, Jiang, L.G, Huang, M.D, Kelso, M, Ranson, M.
Deposit date:2019-09-26
Release date:2020-09-30
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Crystal structure of uPA_H99Y in complex with 50F
To Be Published
6L04
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BU of 6l04 by Molmil
Crystal structure of uPA_H99Y in complex with 31F
Descriptor: 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide, Urokinase-type plasminogen activator
Authors:Buckley, B, Jiang, L.G, Huang, M.D, Kelso, M, Ranson, M.
Deposit date:2019-09-26
Release date:2020-09-30
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Crystal structure of uPA_H99Y in complex with 31F
To Be Published
8CPL
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BU of 8cpl by Molmil
YZw2 a scaffold for cryo-EM of small proteins of interest
Descriptor: PYRIDOXAL-5'-PHOSPHATE, Putrescine aminotransferase,Immunoglobulin G-binding protein A
Authors:Moche, M, Friberg, O, Nygren, P.A, Nilvebrant, J.
Deposit date:2023-03-03
Release date:2024-06-12
Method:X-RAY DIFFRACTION (1.605 Å)
Cite:Engineered imaging scaffolds for cryo-EM of small proteins of interest.
To Be Published
8CPR
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BU of 8cpr by Molmil
G13D mutant of KRAS4b (2-169) bound to GDP with the switch-I in fully open conformation crystallized in sodium potassium phosphate buffer
Descriptor: GTPase KRas, N-terminally processed, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Moche, M, Jungholm, O, Strandback, E, Ampah-Korsah, H, Nyman, T, Orwar, O.
Deposit date:2023-03-03
Release date:2024-06-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:A G13D open-state-selective anti-KRAS antibody shows in vivo anti-cancer activity
To Be Published
9F40
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BU of 9f40 by Molmil
Crystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with ergosterol bound
Descriptor: ACETONITRILE, DI(HYDROXYETHYL)ETHER, ERGOSTEROL, ...
Authors:Nel, L, Olesen, E, Frain, K.M, Pedersen, B.P.
Deposit date:2024-04-26
Release date:2024-05-29
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Structural and biochemical analysis of ligand binding in yeast Niemann-Pick type C 1-related protein
To Be Published
8P43
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BU of 8p43 by Molmil
Structure of the MHC class Ib molecule Qa-1b in complex with Q001 peptide
Descriptor: Beta-2-microglobulin, H-2 class I histocompatibility antigen, Qa-1b, ...
Authors:Sala, B.M, Achour, A.
Deposit date:2023-05-19
Release date:2024-06-12
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:MHC-E is a convergent checkpoint ligand for LILRB1 on macrophages and during inflammation for NKG2A on lymphocytes
To Be Published
9F41
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BU of 9f41 by Molmil
Crystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with cholesterol bound
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CHOLESTEROL, DI(HYDROXYETHYL)ETHER, ...
Authors:Nel, L, Olesen, E, Frain, K.M, Pedersen, B.P.
Deposit date:2024-04-26
Release date:2024-05-29
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Structural and biochemical analysis of ligand binding in yeast Niemann-Pick type C 1-related protein
To Be Published
7OC8
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BU of 7oc8 by Molmil
Trichoderma reesei Cel7A E212Q mutant in complex with pNPL
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ...
Authors:Haataja, T, Sandgren, M, Stahlberg, J.
Deposit date:2021-04-26
Release date:2022-03-09
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation.
Febs J., 290, 2023
7O46
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BU of 7o46 by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17
Descriptor: 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5
Authors:Talibov, V.O.
Deposit date:2021-04-05
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7NYT
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BU of 7nyt by Molmil
Trichoderma reesei Cel7A E212Q mutant in complex with lactose.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ...
Authors:Haataja, T, Sandgren, M, Stahlberg, J.
Deposit date:2021-03-23
Release date:2022-03-09
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation.
Febs J., 290, 2023
5J0G
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BU of 5j0g by Molmil
Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form, circular permutant P7/8
Descriptor: OXIDOREDUCTASE,Superoxide dismutase [Cu-Zn]
Authors:Wang, H, Lang, L, Logan, D, Danielsson, J, Oliveberg, M.
Deposit date:2016-03-28
Release date:2017-02-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Tricking a Protein To Swap Strands.
J. Am. Chem. Soc., 138, 2016
5J07
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BU of 5j07 by Molmil
Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form, circular permutant P1/2
Descriptor: Superoxide dismutase [Cu-Zn],Superoxide dismutase [Cu-Zn],Superoxide dismutase [Cu-Zn],Superoxide dismutase [Cu-Zn]
Authors:Wang, H, Lang, L, Logan, D, Danielsson, J, Oliveberg, M.
Deposit date:2016-03-27
Release date:2017-02-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Tricking a Protein To Swap Strands.
J. Am. Chem. Soc., 138, 2016
5J0C
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BU of 5j0c by Molmil
Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form, circular permutant P2/3
Descriptor: Superoxide dismutase [Cu-Zn],Superoxide dismutase [Cu-Zn],OXIDOREDUCTASE,Superoxide dismutase [Cu-Zn]
Authors:Wang, H, Lang, L, Logan, D, Danielsson, J, Oliveberg, M.
Deposit date:2016-03-28
Release date:2017-02-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Tricking a Protein To Swap Strands.
J. Am. Chem. Soc., 138, 2016
5I4Z
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BU of 5i4z by Molmil
Structure of apo OmoMYC
Descriptor: CHLORIDE ION, GLYCEROL, Myc proto-oncogene protein, ...
Authors:Koelmel, W, Jung, L.A, Kuper, J, Eilers, M, Kisker, C.
Deposit date:2016-02-13
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:OmoMYC blunts promoter invasion by oncogenic MYC to inhibit gene expression characteristic of MYC-dependent tumors.
Oncogene, 36, 2017
5I50
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BU of 5i50 by Molmil
Structure of OmoMYC bound to double-stranded DNA
Descriptor: DNA (5'-D(P*CP*AP*CP*CP*CP*GP*GP*TP*CP*AP*CP*GP*TP*GP*GP*CP*CP*TP*AP*CP*AP*C)-3'), DNA (5'-D(P*GP*TP*GP*TP*AP*GP*GP*CP*CP*AP*CP*GP*TP*GP*AP*CP*CP*GP*GP*GP*TP*G)-3'), Myc proto-oncogene protein
Authors:Koelmel, W, Jung, L.A, Kuper, J, Eilers, M, Kisker, C.
Deposit date:2016-02-13
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:OmoMYC blunts promoter invasion by oncogenic MYC to inhibit gene expression characteristic of MYC-dependent tumors.
Oncogene, 36, 2017
2MYW
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BU of 2myw by Molmil
Solution structure of M. oryzae protein AVR-PIA
Descriptor: AVR-Pia protein
Authors:de Guillen, K, Kroj, T.
Deposit date:2015-01-30
Release date:2015-10-14
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structure Analysis Uncovers a Highly Diverse but Structurally Conserved Effector Family in Phytopathogenic Fungi.
Plos Pathog., 11, 2015
2MYV
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BU of 2myv by Molmil
Solution structure of M. oryzae protein AVR1-CO39
Descriptor: Uncharacterized protein
Authors:de Guillen, K, Kroj, T.
Deposit date:2015-01-30
Release date:2015-10-14
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structure Analysis Uncovers a Highly Diverse but Structurally Conserved Effector Family in Phytopathogenic Fungi.
Plos Pathog., 11, 2015
4XJC
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BU of 4xjc by Molmil
dCTP deaminase-dUTPase from Bacillus halodurans
Descriptor: DI(HYDROXYETHYL)ETHER, Deoxycytidine triphosphate deaminase, MAGNESIUM ION, ...
Authors:Oehlenschlaeger, C, Loevgreen, M, Willemoes, M, Harris, P.
Deposit date:2015-01-08
Release date:2015-03-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Bacillus halodurans Strain C125 Encodes and Synthesizes Enzymes from Both Known Pathways To Form dUMP Directly from Cytosine Deoxyribonucleotides.
Appl.Environ.Microbiol., 81, 2015
4XE5
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BU of 4xe5 by Molmil
Crystal structure of the Na,K-ATPase from bovine
Descriptor: CHOLESTEROL, MAGNESIUM ION, OUABAIN, ...
Authors:Gregersen, J.L, Mattle, D, Fedosova, N.U, Nissen, P, Reinhard, L.
Deposit date:2014-12-22
Release date:2016-03-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.901 Å)
Cite:Isolation, crystallization and crystal structure determination of bovine kidney Na(+),K(+)-ATPase.
Acta Crystallogr.,Sect.F, 72, 2016
4XCR
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BU of 4xcr by Molmil
Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form, mutant I35A
Descriptor: Superoxide dismutase [Cu-Zn]
Authors:Wang, H, Logan, D.T, Danielsson, J, Mu, X, Binolfi, A, Theillet, F, Bekei, B, Lang, L, Wennerstrom, H, Selenko, P, Oliveberg, M.
Deposit date:2014-12-18
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.602 Å)
Cite:Thermodynamics of protein destabilization in live cells.
Proc. Natl. Acad. Sci. U.S.A., 112, 2015
4XQ7
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BU of 4xq7 by Molmil
The crystal structure of the OAS-like domain (OLD) of human OASL
Descriptor: 2'-5'-oligoadenylate synthase-like protein
Authors:Ibsen, M.S, Gad, H.H, Andersen, L.L, Hornung, V, Julkunen, I, Sarkar, S.N, Hartmann, R.
Deposit date:2015-01-19
Release date:2015-04-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural and functional analysis reveals that human OASL binds dsRNA to enhance RIG-I signaling.
Nucleic Acids Res., 43, 2015
4XW2
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BU of 4xw2 by Molmil
Structural basis for simvastatin competitive antagonism of complement receptor 3
Descriptor: Integrin alpha-M, MAGNESIUM ION, Simvastatin acid
Authors:Bajic, G, Jensen, M.R, Vorup-Jensen, T, Andersen, G.R.
Deposit date:2015-01-28
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Structural Basis for Simvastatin Competitive Antagonism of Complement Receptor 3.
J.Biol.Chem., 291, 2016
5FHO
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BU of 5fho by Molmil
Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with (S)-2-Amino-3-(5-(2-(3-chlorobenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid at 2.3 A resolution
Descriptor: (1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Frydenvang, K, Kastrup, J.S.
Deposit date:2015-12-22
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Tweaking Subtype Selectivity and Agonist Efficacy at (S)-2-Amino-3-(3-hydroxy-5-methyl-isoxazol-4-yl)propionic acid (AMPA) Receptors in a Small Series of BnTetAMPA Analogues.
J.Med.Chem., 59, 2016

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