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3JWE
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BU of 3jwe by Molmil
Crystal structure of human mono-glyceride lipase in complex with SAR629
Descriptor: 1-[bis(4-fluorophenyl)methyl]-4-(1H-1,2,4-triazol-1-ylcarbonyl)piperazine, MGLL protein
Authors:Bertrand, T, Auge, F, Houtmann, J, Rak, A, Vallee, F, Mikol, V, Berne, P.F, Michot, N, Cheuret, D, Hoornaert, C, Mathieu, M.
Deposit date:2009-09-18
Release date:2010-01-26
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis for human monoglyceride lipase inhibition.
J.Mol.Biol., 396, 2010
6RCW
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BU of 6rcw by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-053
Descriptor: 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2019-04-11
Release date:2019-07-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
4Y39
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BU of 4y39 by Molmil
Endothiapepsin in complex with fragment 75
Descriptor: 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
7SC5
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BU of 7sc5 by Molmil
Cytoplasmic tail deleted HIV Env trimer in nanodisc
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ...
Authors:Yang, S, Walz, T.
Deposit date:2021-09-27
Release date:2022-11-09
Last modified:2024-11-20
Method:ELECTRON MICROSCOPY (3.88 Å)
Cite:Dynamic HIV-1 spike motion creates vulnerability for its membrane-bound tripod to antibody attack.
Nat Commun, 13, 2022
8OQY
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BU of 8oqy by Molmil
Structure of apo form of human gamma-secretase PSEN1 APH-1B isoform reconstituted into lipid nanodisc
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Odorcic, I, Chavez Gutierrez, L, Efremov, R.G.
Deposit date:2023-04-12
Release date:2024-04-24
Last modified:2024-10-23
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Apo and A beta 46-bound gamma-secretase structures provide insights into amyloid-beta processing by the APH-1B isoform.
Nat Commun, 15, 2024
5GXG
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BU of 5gxg by Molmil
High-resolution crystal structure of the electron transfer complex of cytochrome p450cam with putidaredoxin
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Camphor 5-monooxygenase, FE2/S2 (INORGANIC) CLUSTER, ...
Authors:Kikui, Y, Hiruma, Y, Ubbink, M, Nojiri, M.
Deposit date:2016-09-17
Release date:2017-01-18
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Identification of productive and futile encounters in an electron transfer protein complex
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
4Y36
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BU of 4y36 by Molmil
Endothiapepsin in complex with fragment 4
Descriptor: 1,2-ETHANEDIOL, 3-methylbenzohydrazide, Endothiapepsin, ...
Authors:Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
5TAM
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BU of 5tam by Molmil
Structure of rabbit RyR1 (Caffeine/ATP/Ca2+ dataset, class 4)
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, CALCIUM ION, ...
Authors:Clarke, O.B, des Georges, A, Zalk, R, Marks, A.R, Hendrickson, W.A, Frank, J.
Deposit date:2016-09-10
Release date:2016-10-12
Last modified:2024-10-30
Method:ELECTRON MICROSCOPY (4.3 Å)
Cite:Structural Basis for Gating and Activation of RyR1.
Cell, 167, 2016
6BV9
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BU of 6bv9 by Molmil
Structure of proteinaceous RNase P 1 (PRORP1) from A. thaliana after overnight soak with juglone
Descriptor: 5-hydroxynaphthalene-1,4-dione, CHLORIDE ION, Proteinaceous RNase P 1, ...
Authors:Karasik, A, Wu, N, Fierke, C.A, Koutmos, M.
Deposit date:2017-12-12
Release date:2019-06-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Inhibition of protein-only RNase P with Gambogic acid and Juglone
To Be Published
4PNL
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BU of 4pnl by Molmil
Crystal structure of TNKS-2 in complex with DR2313.
Descriptor: 1,2-ETHANEDIOL, 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
Authors:Qiu, W, Lam, R, Romanov, V, Gordon, R, Gebremeskel, S, Vodsedalek, J, Thompson, C, Beletskaya, I, Battaile, K.P, Pai, E.F, Chirgadze, N.Y.
Deposit date:2014-05-23
Release date:2014-10-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Acta Crystallogr.,Sect.D, 70, 2014
5LGR
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BU of 5lgr by Molmil
Crystal structure of mouse CARM1 in complex with ligand P1C3u
Descriptor: (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol, 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, ...
Authors:Marechal, N, Troffer-Charlier, N, Cura, V, Bonnefond, L, Cavarelli, J.
Deposit date:2016-07-08
Release date:2017-03-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Transition state mimics are valuable mechanistic probes for structural studies with the arginine methyltransferase CARM1.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
4A8L
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BU of 4a8l by Molmil
Protein crystallization and microgravity: glucose isomerase crystals grown during the PCDF-PROTEIN mission
Descriptor: 1,2-ETHANEDIOL, COBALT (II) ION, XYLOSE ISOMERASE
Authors:Decanniere, K, Patino-Lopez, L.-D, Sleutel, M, Evrard, C, Van De Weerdt, C, Haumont, E, Gavira, J.A, Otalora, F, Maes, D.
Deposit date:2011-11-21
Release date:2011-11-30
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Protein Crystallization and Microgravity: Glucose Isomerase Crystals Grown During the Pcdf-Protein Mission
To be Published
4Y3P
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BU of 4y3p by Molmil
Endothiapepsin in complex with fragment 17
Descriptor: 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL
Authors:Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
5TAT
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BU of 5tat by Molmil
Structure of rabbit RyR1 (Caffeine/ATP/EGTA dataset, class 2)
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, Peptidyl-prolyl cis-trans isomerase FKBP1B, ...
Authors:Clarke, O.B, des Georges, A, Zalk, R, Marks, A.R, Hendrickson, W.A, Frank, J.
Deposit date:2016-09-10
Release date:2016-10-12
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (4.8 Å)
Cite:Structural Basis for Gating and Activation of RyR1.
Cell, 167, 2016
5TAU
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BU of 5tau by Molmil
Structure of rabbit RyR1 (Caffeine/ATP/EGTA dataset, class 3)
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, Peptidyl-prolyl cis-trans isomerase FKBP1B, ...
Authors:Clarke, O.B, des Georges, A, Zalk, R, Marks, A.R, Hendrickson, W.A, Frank, J.
Deposit date:2016-09-10
Release date:2016-10-12
Last modified:2024-10-23
Method:ELECTRON MICROSCOPY (6.2 Å)
Cite:Structural Basis for Gating and Activation of RyR1.
Cell, 167, 2016
4KWN
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BU of 4kwn by Molmil
A new stabilizing water structure at the substrate binding site in ribosome inactivating protein from Momordica balsamina at 1.80 A resolution
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, rRNA N-glycosidase
Authors:Yamini, S, Pandey, S, Singh, A, Bhushan, A, Sinha, M, Kaur, P, Sharma, S, Singh, T.P.
Deposit date:2013-05-24
Release date:2013-06-12
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A new stabilizing water structure at the substrate binding site in ribosome inactivating protein from Momordica balsamina at 1.80 A resolution
To be Published
6EVC
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BU of 6evc by Molmil
Structure of E282Q A. niger Fdc1 in complex with pentafluoro-cinnamic acid
Descriptor: 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ...
Authors:Bailey, S.S, David, L, Payne, K.A.P.
Deposit date:2017-11-01
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis.
J. Biol. Chem., 293, 2018
4YD5
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BU of 4yd5 by Molmil
Endothiapepsin in complex with fragment 236
Descriptor: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2015-02-20
Release date:2016-03-02
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.209 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
2RG2
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BU of 2rg2 by Molmil
Crystal structure of variant R18L of conjugated bile acid hydrolase from Clostridium perfringens
Descriptor: 1,2-ETHANEDIOL, Choloylglycine hydrolase, GLYCEROL, ...
Authors:Rossmann, M, Saenger, W.
Deposit date:2007-10-02
Release date:2009-02-17
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural analysis of variants of conjugated bile acid hydrolase from Clostridium perfringens
To be Published
4A9R
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BU of 4a9r by Molmil
CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Descriptor: 1,2-ETHANEDIOL, 2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOXAMIDE, NITRATE ION, ...
Authors:Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J.
Deposit date:2011-11-28
Release date:2012-10-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography
Bioorg.Med.Chem., 20, 2012
7UXM
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BU of 7uxm by Molmil
Structure of PPIA in complex with FP29092, a Helicon Polypeptide
Descriptor: 1,2-ETHANEDIOL, AMINO GROUP, FP29092, ...
Authors:Li, K, Agarwal, S, Tokareva, O, Thomson, T, Wahl, S, Verdine, G, McGee, J.
Deposit date:2022-05-05
Release date:2022-12-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:De novo mapping of alpha-helix recognition sites on protein surfaces using unbiased libraries.
Proc.Natl.Acad.Sci.USA, 119, 2022
6EZG
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BU of 6ezg by Molmil
Torpedo californica AChE in complex with indolic multi-target directed ligand
Descriptor: 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ...
Authors:Santoni, G, Lalut, J, Karila, D, Lecoutey, C, Davis, A, Nachon, F, Sillman, I, Sussman, J, Weik, M, Maurice, T, Dallemagne, P, Rochais, C.
Deposit date:2017-11-15
Release date:2018-11-21
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel multitarget-directed ligands targeting acetylcholinesterase and sigma1receptors as lead compounds for treatment of Alzheimer's disease: Synthesis, evaluation, and structural characterization of their complexes with acetylcholinesterase.
Eur J Med Chem, 162, 2018
3CWW
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BU of 3cww by Molmil
Crystal Structure of IDE-bradykinin complex
Descriptor: 1,4-DIETHYLENE DIOXIDE, ACETATE ION, Insulin-degrading enzyme, ...
Authors:Malito, E, Tang, W.J.
Deposit date:2008-04-23
Release date:2008-11-25
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Molecular Bases for the Recognition of Short Peptide Substrates and Cysteine-Directed Modifications of Human Insulin-Degrading Enzyme
Biochemistry, 47, 2008
7TY3
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BU of 7ty3 by Molmil
Crystal Structure of SETD2 Bound to an Indole-based Inhibitor
Descriptor: 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETD2, N-[(1R,3R)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide, ...
Authors:Farrow, N.A.
Deposit date:2022-02-11
Release date:2022-08-31
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies.
Acs Med.Chem.Lett., 13, 2022
5H3B
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BU of 5h3b by Molmil
Crystal Structure of SeMet-BioG from Haemophilus influenzae at 1.49 Angstroms resolution
Descriptor: GLYCEROL, ISOPROPYL ALCOHOL, Uncharacterized protein HI_1552
Authors:Shi, J, Guo, Z.
Deposit date:2016-10-21
Release date:2016-12-07
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.492 Å)
Cite:An Atypical alpha / beta-Hydrolase Fold Revealed in the Crystal Structure of Pimeloyl-Acyl Carrier Protein Methyl Esterase BioG from Haemophilus influenzae
Biochemistry, 55, 2016

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