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6JKZ
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BU of 6jkz by Molmil
Crystal structure of VvPlpA from Vibrio vulnificus
Descriptor: 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, CHLORIDE ION, Thermolabile hemolysin
Authors:Ma, Q, Wan, Y, Liu, C.
Deposit date:2019-03-03
Release date:2019-05-15
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.397 Å)
Cite:Structural analysis of aVibriophospholipase reveals an unusual Ser-His-chloride catalytic triad.
J.Biol.Chem., 294, 2019
6GTT
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BU of 6gtt by Molmil
Human STK10 bound to BIRB-796
Descriptor: 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Serine/threonine-protein kinase 10
Authors:Berger, B.T, Sorrell, F.J, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M.
Deposit date:2018-06-19
Release date:2018-06-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:STK10 bound to BIRB-796
To Be Published
5BVU
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BU of 5bvu by Molmil
Crystal structure of Thermoanaerobacterium xylolyticum GH116 beta-glucosidase
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ...
Authors:Charoenwattanasatien, R, Pengthaisong, S, Sansenya, S, Mutoh, R, Tanaka, H, Kurisu, G, Ketudat Cairns, J.R.
Deposit date:2015-06-05
Release date:2016-05-18
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Bacterial beta-Glucosidase Reveals the Structural and Functional Basis of Genetic Defects in Human Glucocerebrosidase 2 (GBA2).
Acs Chem.Biol., 11, 2016
3KKU
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BU of 3kku by Molmil
Cruzain in complex with a non-covalent ligand
Descriptor: 1,2-ETHANEDIOL, Cruzipain, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide, ...
Authors:Ferreira, R.S, Eidam, O, Shoichet, B.K.
Deposit date:2009-11-06
Release date:2010-07-07
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.
J.Med.Chem., 53, 2010
3KN6
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BU of 3kn6 by Molmil
Crystal structure of the C-terminal kinase domain of MSK1
Descriptor: Ribosomal protein S6 kinase alpha-5
Authors:D'Angelo, I, Malakhova, M, Dong, Z.
Deposit date:2009-11-12
Release date:2010-04-21
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:The crystal structure of the active form of the C-terminal kinase domain of mitogen- and stress-activated protein kinase 1.
J.Mol.Biol., 399, 2010
3KPY
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BU of 3kpy by Molmil
Crystal Structure of hPNMT in Complex AdoHcy and 6-Chlorooxindole
Descriptor: 6-chloro-1,3-dihydro-2H-indol-2-one, Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Drinkwater, N, Martin, J.L.
Deposit date:2009-11-17
Release date:2010-09-29
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors.
Biochem.J., 431, 2010
6SMU
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BU of 6smu by Molmil
Structure of the native full-length HIV-1 capsid protein in helical assembly (-13,12)
Descriptor: Gag protein
Authors:Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P.
Deposit date:2019-08-22
Release date:2020-09-09
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (5 Å)
Cite:Intrinsic curvature of the HIV-1 CA hexamer underlies capsid topology and interaction with cyclophilin A.
Nat.Struct.Mol.Biol., 27, 2020
5BX5
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BU of 5bx5 by Molmil
Crystal structure of Thermoanaerobacterium xylanolyticum GH116 beta-glucosidase with glucose
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ...
Authors:Charoenwattanasatien, R, Pengthaisong, S, Sansenya, S, Mutoh, R, Hua, Y, Tanaka, H, Kurisu, G, Ketudat Cairns, J.R.
Deposit date:2015-06-08
Release date:2016-05-18
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Bacterial beta-Glucosidase Reveals the Structural and Functional Basis of Genetic Defects in Human Glucocerebrosidase 2 (GBA2)
Acs Chem.Biol., 11, 2016
7ZYA
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BU of 7zya by Molmil
Structure of Chit33 from Trichoderma harzianum.
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, Endochitinase 33, ...
Authors:Jimenez-Ortega, E, Sanz-Aparicio, J.
Deposit date:2022-05-24
Release date:2022-08-31
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Structure-Function Insights into the Fungal Endo -Chitinase Chit33 Depict its Mechanism on Chitinous Material.
Int J Mol Sci, 23, 2022
3KRA
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BU of 3kra by Molmil
Mint heterotetrameric geranyl pyrophosphate synthase in complex with magnesium
Descriptor: 1,2-ETHANEDIOL, Geranyl diphosphate synthase large subunit, Geranyl diphosphate synthase small subunit, ...
Authors:Chang, T.-H, Ko, T.-P, Hsieh, F.-L, Wang, A.H.-J.
Deposit date:2009-11-18
Release date:2010-02-23
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of a heterotetrameric geranyl pyrophosphate synthase from mint (Mentha piperita) reveals intersubunit regulation
Plant Cell, 22, 2010
3KRO
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BU of 3kro by Molmil
Mint heterotetrameric geranyl pyrophosphate synthase in complex with magnesium, IPP, and DMASPP (II)
Descriptor: 1,2-ETHANEDIOL, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, DIMETHYLALLYL S-THIOLODIPHOSPHATE, ...
Authors:Chang, T.-H, Hsieh, F.-L, Ko, T.-P, Wang, A.H.-J.
Deposit date:2009-11-19
Release date:2010-02-23
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure of a heterotetrameric geranyl pyrophosphate synthase from mint (Mentha piperita) reveals intersubunit regulation
Plant Cell, 22, 2010
5BX2
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BU of 5bx2 by Molmil
Crystal structure of Thermoanaerobacterium xylanolyticum GH116 beta-glucosidase with 2-deoxy-2-fluoroglucoside
Descriptor: 1,2-ETHANEDIOL, 2-deoxy-2-fluoro-alpha-D-glucopyranose, CALCIUM ION, ...
Authors:Charoenwattanasatien, R, Pengthaisong, S, Sansenya, S, Mutoh, R, Tanaka, H, Kurisu, G, Ketudat Cairns, J.R.
Deposit date:2015-06-08
Release date:2016-05-18
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Bacterial beta-Glucosidase Reveals the Structural and Functional Basis of Genetic Defects in Human Glucocerebrosidase 2 (GBA2)
Acs Chem.Biol., 11, 2016
3KQQ
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BU of 3kqq by Molmil
Crystal Structure of hPNMT in Complex AdoHcy and 2-Hydroxynicotinic acid
Descriptor: 2-oxo-1,2-dihydropyridine-3-carboxylic acid, Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Drinkwater, N, Martin, J.L.
Deposit date:2009-11-17
Release date:2010-09-29
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors.
Biochem.J., 431, 2010
5C05
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BU of 5c05 by Molmil
Crystal Structure of Gamma-terpinene Synthase from Thymus vulgaris
Descriptor: 1,2-ETHANEDIOL, Putative gamma-terpinene synthase
Authors:Parthier, C.P, Rudolph, K, Muller, Y.A, Mueller-Uri, F.
Deposit date:2015-06-12
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Expression, crystallization and structure elucidation of gamma-terpinene synthase from Thymus vulgaris.
Acta Crystallogr.,Sect.F, 72, 2016
5WRF
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BU of 5wrf by Molmil
Crystal structure of dodecameric type II dehydroquinate dehydratase from Acinetobacter baumannii with unexplained connecting electron density between free cysteine residues of molecular pairs
Descriptor: 1,2-ETHANEDIOL, 3-dehydroquinate dehydratase
Authors:Iqbal, N, Singh, P.K, Kaur, P, Sharma, S, Singh, T.P.
Deposit date:2016-12-01
Release date:2016-12-21
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Crystal structure of dodecameric type II dehydroquinate dehydratase from Acinetobacter baumannii with unexplained connecting electron density between free cysteine residues of molecular pairs
To Be Published
3KXR
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BU of 3kxr by Molmil
Structure of the cystathionine beta-synthase pair domain of the putative Mg2+ transporter SO5017 from Shewanella oneidensis MR-1.
Descriptor: CHLORIDE ION, Magnesium transporter, putative
Authors:Fratczak, Z, Zimmerman, M.D, Chruszcz, M, Cymborowski, M, Kagan, O, Savchenko, A, Edwards, A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG)
Deposit date:2009-12-03
Release date:2009-12-15
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Structure of the cystathionine beta-synthase pair domain of the putative Mg2+ transporter SO5017 from Shewanella oneidensis MR-1.
To be Published
5C0G
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BU of 5c0g by Molmil
HLA-A02 carrying YLGGPDFPTI
Descriptor: 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ...
Authors:Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K.
Deposit date:2015-06-12
Release date:2016-05-04
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity.
J.Clin.Invest., 126, 2016
2XEN
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BU of 2xen by Molmil
Structural Determinants for Improved Thermal Stability of Designed Ankyrin Repeat Proteins With a Redesigned C-capping Module.
Descriptor: 1,2-ETHANEDIOL, METHANOL, NI1C MUT4, ...
Authors:Kramer, M, Wetzel, S.K, Pluckthun, A, Mittl, P, Grutter, M.
Deposit date:2010-05-17
Release date:2010-08-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Determinants for Improved Thermal Stability of Designed Ankyrin Repeat Proteins with a Redesigned C-Capping Module.
J.Mol.Biol., 404, 2010
5ZUY
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BU of 5zuy by Molmil
Crystal structure of E134H mutant of phosphomannose isomerase from Salmonella typhimurium
Descriptor: 1,2-ETHANEDIOL, Mannose-6-phosphate isomerase
Authors:Bangera, M, Murthy, M.R.N.
Deposit date:2018-05-08
Release date:2019-05-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural and functional insights into phosphomannose isomerase: the role of zinc and catalytic residues.
Acta Crystallogr D Struct Biol, 75, 2019
4LY0
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BU of 4ly0 by Molmil
Crystal structure WlaRD, a sugar 3N-formyl transferase in the presence of dTDP-Glc and 10-N-Formyl-THF
Descriptor: 1,2-ETHANEDIOL, 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ...
Authors:Thoden, J.B, Goneau, M.-F, Gilbert, M, Holden, H.M.
Deposit date:2013-07-30
Release date:2013-08-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of a sugar N-formyltransferase from Campylobacter jejuni.
Biochemistry, 52, 2013
1Y8D
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BU of 1y8d by Molmil
Dimeric parallel-stranded tetraplex with 3+1 5' G-tetrad interface, single-residue chain reversal loops and GAG triad in the context of A(GGGG) pentad
Descriptor: 5'-D(*GP*GP*GP*GP*TP*GP*GP*GP*AP*GP*GP*AP*GP*GP*GP*T)-3'
Authors:Phan, A.T, Kuryavyi, V.V, Ma, J.-B, Faure, A, Andreola, M.-L, Patel, D.J.
Deposit date:2004-12-11
Release date:2005-02-01
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:An interlocked dimeric parallel-stranded DNA quadruplex: A potent inhibitor of HIV-1 integrase
Proc.Natl.Acad.Sci.USA, 102, 2005
2D55
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BU of 2d55 by Molmil
Structural, physical and biological characteristics of RNA.DNA binding agent N8-actinomycin D
Descriptor: ACTINOMYCIN D, DNA (5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3')
Authors:Shinomiya, M, Chu, W, Carlson, R.G, Weaver, R.F, Takusagawa, F.
Deposit date:1995-05-01
Release date:1995-10-15
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structure of the 2:1 Complex between D(Gaagcttc) and the Anticancer Drug Actinomycin D.
J.Mol.Biol., 225, 1992
2GYX
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BU of 2gyx by Molmil
Crystal structure of DB884- D(CGCGAATTCGCG)2 complex at 1.86 A resolution.
Descriptor: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION, N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARBOXIMIDAMIDE
Authors:Lee, M.P.H, Neidle, S.
Deposit date:2006-05-10
Release date:2007-05-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Induced fit conformational changes of a "reversed amidine" heterocycle: optimized interactions in a DNA minor groove complex.
J.Am.Chem.Soc., 129, 2007
9FZS
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BU of 9fzs by Molmil
Wild-type EGFR in complex with non-covalent poziotinib analogue
Descriptor: 1-[(3~{R})-3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one, Epidermal growth factor receptor
Authors:Anthony, N, Pintar, S, Martin, M.P, Noble, M.E.N.
Deposit date:2024-07-05
Release date:2025-07-16
Method:X-RAY DIFFRACTION (2.121 Å)
Cite:Insights into structure-reactivity-activity relationships for covalent inhibitors from profiling the EGFR activity of poziotinib analogues
To Be Published
3HQZ
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BU of 3hqz by Molmil
Discovery of novel inhibitors of PDE10A
Descriptor: 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline, MAGNESIUM ION, SULFATE ION, ...
Authors:Pandit, J, Marr, E.S.
Deposit date:2009-06-08
Release date:2009-08-04
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia
J.Med.Chem., 52, 2009

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