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6BVW
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BU of 6bvw by Molmil
SFTI-HFRW-3
Descriptor: Trypsin inhibitor 1 HFRW-3
Authors:Schroeder, C.I.
Deposit date:2017-12-14
Release date:2018-12-19
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1.
J.Med.Chem., 61, 2018
6RYZ
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BU of 6ryz by Molmil
SalL with S-adenosyl methionine
Descriptor: 1,2-ETHANEDIOL, Adenosyl-chloride synthase, CHLORIDE ION, ...
Authors:McKean, I, Frese, A, Cuetos, A, Burley, G, Grogan, G.
Deposit date:2019-06-12
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:S-Adenosyl Methionine Cofactor Modifications Enhance the Biocatalytic Repertoire of Small Molecule C-Alkylation.
Angew.Chem.Int.Ed.Engl., 58, 2019
5BZD
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BU of 5bzd by Molmil
Crystal Structure of PCDN-27A, an antibody from the PCDN family of HIV-1 antibodies
Descriptor: 5G8 HIV Antibody heavy chain, 5G8 HIV Antibody light chain, GLYCEROL
Authors:Garces, F, WILSON, I.A.
Deposit date:2015-06-11
Release date:2016-05-25
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Early Antibody Lineage Diversification and Independent Limb Maturation Lead to Broad HIV-1 Neutralization Targeting the Env High-Mannose Patch
Immunity, 44, 2016
6BVX
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BU of 6bvx by Molmil
SFTI-HFRW-2
Descriptor: Trypsin inhibitor 1 HFRW-2
Authors:Schroeder, C.I.
Deposit date:2017-12-14
Release date:2018-12-19
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1.
J.Med.Chem., 61, 2018
1FYY
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BU of 1fyy by Molmil
HPRT GENE MUTATION HOTSPOT WITH A BPDE2(10R) ADDUCT
Descriptor: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 5'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3', HPRT DNA WITH BENZO[A]PYRENE-ADDUCTED DA7
Authors:Volk, D.E, Rice, J.S, Luxon, B.A, Yeh, H.J.C, Liang, C, Xie, G, Sayer, J.M, Jerina, D.M, Gorenstein, D.G.
Deposit date:2000-10-03
Release date:2000-12-06
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:NMR evidence for syn-anti interconversion of a trans opened (10R)-dA adduct of benzo[a]pyrene (7S,8R)-diol (9R,10S)-epoxide in a DNA duplex.
Biochemistry, 39, 2000
7VZO
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BU of 7vzo by Molmil
crystal structure of Domain 5-6 of filamin C from Scylla paramamosain
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Filamin C
Authors:He, X, Jin, T.
Deposit date:2021-11-16
Release date:2022-10-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal Structure Analysis and IgE Epitope Mapping of Allergic Predominant Region in Scylla paramamosain Filamin C, Scy p 9.
J.Agric.Food Chem., 70, 2022
9F5G
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BU of 9f5g by Molmil
UP1 in complex with EN300-115958
Descriptor: 1-[(2R)-1-(methanesulfonyl)pyrrolidin-2-yl]methanamine, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed
Authors:Dunnett, L, Prischi, F.
Deposit date:2024-04-28
Release date:2024-05-08
Last modified:2025-04-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-ray fragment screening.
J.Biol.Chem., 301, 2025
6CBK
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BU of 6cbk by Molmil
X-ray structure of NeoB from Streptomyces fradiae in complex with PMP
Descriptor: 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Neamine transaminase NeoN, ...
Authors:Thoden, J.B, Dow, G.T, Holden, H.M.
Deposit date:2018-02-03
Release date:2018-03-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The three-dimensional structure of NeoB: An aminotransferase involved in the biosynthesis of neomycin.
Protein Sci., 27, 2018
8BN8
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BU of 8bn8 by Molmil
METTL3-METTL14 heterodimer bound to the SAM competitive small molecule inhibitor STM3006
Descriptor: 2-[[4-(6-bromanyl-2~{H}-indazol-4-yl)-1,2,3-triazol-1-yl]methyl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine, N6-adenosine-methyltransferase catalytic subunit, N6-adenosine-methyltransferase non-catalytic subunit
Authors:Pilka, E.S, Thomas, B, Blackaby, W, Hardick, D, Feeney, K, Ridgill, M, Rotty, B, Rausch, O.
Deposit date:2022-11-13
Release date:2023-09-20
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.213 Å)
Cite:Inhibition of METTL3 Results in a Cell-Intrinsic Interferon Response That Enhances Antitumor Immunity.
Cancer Discov, 13, 2023
5BX9
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BU of 5bx9 by Molmil
Structure of PslG from Pseudomonas aeruginosa
Descriptor: 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ...
Authors:Baker, P, Little, D.J, Howell, P.L.
Deposit date:2015-06-08
Release date:2015-10-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Characterization of the Pseudomonas aeruginosa Glycoside Hydrolase PslG Reveals That Its Levels Are Critical for Psl Polysaccharide Biosynthesis and Biofilm Formation.
J.Biol.Chem., 290, 2015
7YWT
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BU of 7ywt by Molmil
human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide
Descriptor: (11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Angeli, A, Ferraroni, M.
Deposit date:2022-02-14
Release date:2023-02-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.106 Å)
Cite:Development of Praziquantel sulphonamide derivatives as antischistosomal drugs.
J Enzyme Inhib Med Chem, 37, 2022
7SUH
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BU of 7suh by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 15
Descriptor: 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2021-11-17
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
7SUG
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BU of 7sug by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09
Descriptor: 1,2-ETHANEDIOL, 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2021-11-17
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
6DU2
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BU of 6du2 by Molmil
Structure of Scp1 D96N bound to REST-pS861/4 peptide
Descriptor: MAGNESIUM ION, REST-pS861/4, carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 isoform X2
Authors:Burkholder, N.T, Mayfield, J.E, Yu, X, Irani, S, Arce, D.K, Jiang, F, Matthews, W, Xue, Y, Zhang, Y.J.
Deposit date:2018-06-19
Release date:2018-09-26
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Phosphatase activity of small C-terminal domain phosphatase 1 (SCP1) controls the stability of the key neuronal regulator RE1-silencing transcription factor (REST).
J. Biol. Chem., 293, 2018
4Y5H
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BU of 4y5h by Molmil
Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) inhibitors
Descriptor: 1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea, Mitogen-activated protein kinase 10
Authors:Park, H.
Deposit date:2015-02-11
Release date:2015-05-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.055 Å)
Cite:Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) Inhibitors.
Acs Med.Chem.Lett., 6, 2015
7YZH
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BU of 7yzh by Molmil
Schistosoma Mansoni Carbonic Anhydrase in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide, Carbonic anhydrase, ...
Authors:Angeli, A, Ferraroni, M.
Deposit date:2022-02-20
Release date:2023-03-01
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Development of Praziquantel sulphonamide derivatives as antischistosomal drugs.
J Enzyme Inhib Med Chem, 37, 2022
6DCL
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BU of 6dcl by Molmil
Crystal structure of UP1 bound to pri-miRNA-18a terminal loop
Descriptor: 1,2-ETHANEDIOL, Heterogeneous nuclear ribonucleoprotein A1, RNA (5'-R(*AP*GP*UP*AP*GP*AP*UP*UP*AP*GP*C)-3')
Authors:Kooshapur, H, Sattler, M.
Deposit date:2018-05-07
Release date:2018-06-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.497 Å)
Cite:Structural basis for terminal loop recognition and stimulation of pri-miRNA-18a processing by hnRNP A1.
Nat Commun, 9, 2018
6V66
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BU of 6v66 by Molmil
EGFR(T790M/V948R) in complex with LN2899
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Epidermal growth factor receptor, ...
Authors:Heppner, D.E, Eck, M.J.
Deposit date:2019-12-04
Release date:2020-04-22
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors.
J.Med.Chem., 63, 2020
5ZAI
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BU of 5zai by Molmil
Crystal structure of 3-Hydroxypropionyl-CoA dehydratase from Metallosphaera sedula
Descriptor: 1,2-ETHANEDIOL, 3-hydroxypropionyl-coenzyme A dehydratase, COENZYME A, ...
Authors:Lee, D, Kim, K.J.
Deposit date:2018-02-07
Release date:2018-08-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Insight into Substrate Specificity of 3-Hydroxypropionyl-Coenzyme A Dehydratase from Metallosphaera sedula
Sci Rep, 8, 2018
7SE8
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BU of 7se8 by Molmil
Crystal structure of human Fibrillarin in complex with fragment 1 from cocktail soak
Descriptor: (5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one, DIMETHYL SULFOXIDE, FORMIC ACID, ...
Authors:Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T.
Deposit date:2021-09-30
Release date:2022-02-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin.
Pharmaceuticals, 15, 2021
8JIB
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BU of 8jib by Molmil
Crystal Structure of Prophenoloxidase PPO6 from Aedes aegypti
Descriptor: 1,2-ETHANEDIOL, COPPER (II) ION, TK receptor
Authors:Zhu, X, Zhang, L, Yang, X, Bao, P, Ren, D, Han, Q.
Deposit date:2023-05-26
Release date:2023-11-29
Last modified:2025-04-02
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:The Aedes aegypti mosquito evolves two types of prophenoloxidases with diversified functions.
Proc.Natl.Acad.Sci.USA, 122, 2025
7SE9
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BU of 7se9 by Molmil
Crystal structure of human Fibrillarin in complex with compound 1 from single soak
Descriptor: (5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one, DIMETHYL SULFOXIDE, FORMIC ACID, ...
Authors:Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T.
Deposit date:2021-09-30
Release date:2022-02-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin.
Pharmaceuticals, 15, 2021
6HLX
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BU of 6hlx by Molmil
Structure of the PBP AgaA in complex with agropinic acid from A.tumefacien R10
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ...
Authors:Morera, S, Marty, L, Vigouroux, A.
Deposit date:2018-09-11
Release date:2018-12-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural basis for two efficient modes of agropinic acid opine import into the bacterial pathogenAgrobacterium tumefaciens.
Biochem. J., 476, 2019
9EVO
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BU of 9evo by Molmil
Plasmodium falciparum apical membrane antigen 3D7
Descriptor: Apical membrane antigen 1
Authors:Bentley, G.A, Saul, F.A, Vulliez-Le Normand, B.
Deposit date:2024-03-31
Release date:2024-10-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Conformational variability in the D2 loop of Plasmodium Apical Membrane antigen 1.
J Struct Biol X, 10, 2024
8J3M
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BU of 8j3m by Molmil
Structure of GH1 Br2 beta-glucosidase from bovine rumen metagenome
Descriptor: Beta-glucosidase, GLYCEROL, SULFATE ION
Authors:Kaenying, W, Kongsaeree, P.T, Tagami, T.
Deposit date:2023-04-17
Release date:2023-11-22
Last modified:2025-03-12
Method:X-RAY DIFFRACTION (1.999 Å)
Cite:Structural and mutational analysis of glycoside hydrolase family 1 Br2 beta-glucosidase derived from bovine rumen metagenome.
Heliyon, 9, 2023

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