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6FDS
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BU of 6fds by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-226
Descriptor: 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione, GLYCEROL, GUANIDINE, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2017-12-26
Release date:2019-04-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:TbrPDEB1 structure with inhibitor NPD-226
To be published
5EJG
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BU of 5ejg by Molmil
Crystal structure of NAD kinase P252D mutant from Listeria monocytogenes
Descriptor: NAD kinase 1
Authors:Poncet-Montange, G, Assairi, L, Gelin, M, Pochet, S, Labesse, G.
Deposit date:2015-11-01
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.877 Å)
Cite:Crystal structure of NAD kinase 1 from Listeria monocytogenes: P252D mutant
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
5YLN
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BU of 5yln by Molmil
Zinc dependent alcohol dehydrogenase 2 from Streptococcus pneumonia - apo form
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Alcohol dehydrogenase, zinc-containing, ...
Authors:Donghyuk, S, Seungsu, H, Sangho, L.
Deposit date:2017-10-18
Release date:2018-10-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.189 Å)
Cite:Zinc dependent alcohol dehydrogenase 2 from Streptococcus pneumonia - apo form
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
5EJH
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BU of 5ejh by Molmil
Crystal structure of NAD kinase V98S mutant from Listeria monocytogenes
Descriptor: NAD kinase 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Poncet-Montange, G, Assairi, L, Gelin, M, Pochet, S, Labesse, G.
Deposit date:2015-11-01
Release date:2016-11-09
Last modified:2025-06-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of NAD kinase 1 from Listeria monocytogenes: V98S mutant
to be published
5YA8
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BU of 5ya8 by Molmil
Crystal structure of scyllo-inositol dehydrogenase with L-glucose dehydrogenase activity complexed with myo-inositol
Descriptor: 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Scyllo-inositol dehydrogenase with L-glucose dehydrogenase activity
Authors:Fukano, K, Shimizu, T, Sasaki, Y, Nakamura, A, Yajima, S.
Deposit date:2017-08-31
Release date:2018-05-23
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis of L-glucose oxidation by scyllo-inositol dehydrogenase: Implications for a novel enzyme subfamily classification
PLoS ONE, 13, 2018
7SES
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BU of 7ses by Molmil
PRMT5/MEP50 with compound 29 bound
Descriptor: (2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ...
Authors:Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A.
Deposit date:2021-10-01
Release date:2022-01-26
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
6C1O
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BU of 6c1o by Molmil
FGFR1 kinase domain complexed with FIIN-1
Descriptor: Fibroblast growth factor receptor 1, N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide, SULFATE ION
Authors:Kalyukina, M, Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
Deposit date:2018-01-05
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:A new class of FGFR1 inhibitors
To Be Published
6C2I
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BU of 6c2i by Molmil
Structure of Bace-1 (Beta-Secretase) in complex with : N-(3-((1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-5-methoxypyrazine-2-carboxamide
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Sickmier, E.A.
Deposit date:2018-01-08
Release date:2018-02-21
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Diastereoselective synthesis of fused cyclopropyl-3-amino-2,4-oxazine beta-amyloid cleaving enzyme (BACE) inhibitors and their biological evaluation.
Bioorg. Med. Chem. Lett., 28, 2018
6BHU
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BU of 6bhu by Molmil
Cryo-EM structure of ATP-bound, outward-facing bovine multidrug resistance protein 1 (MRP1)
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CHOLESTEROL, MAGNESIUM ION, ...
Authors:Johnson, Z.L, Chen, J.
Deposit date:2017-10-31
Release date:2017-12-27
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (3.14 Å)
Cite:ATP Binding Enables Substrate Release from Multidrug Resistance Protein 1.
Cell, 172, 2018
3JZF
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BU of 3jzf by Molmil
Crystal structure of biotin carboxylase from E. Coli in complex with benzimidazoles series
Descriptor: 2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzimidazole-5-carboxamide, Biotin carboxylase, CARBONATE ION
Authors:Orth, P.
Deposit date:2009-09-23
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Discovery and optimization of antibacterial AccC inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
7S1R
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BU of 7s1r by Molmil
PRMT5/MEP50 crystal structure with MTA and a phthalazinone inhibitor bound (compound (M)-31)
Descriptor: 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5, ...
Authors:Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A.
Deposit date:2021-09-02
Release date:2022-01-26
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
7S1S
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BU of 7s1s by Molmil
PRMT5/MEP50 crystal structure with MTA and MRTX-1719 bound
Descriptor: (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ...
Authors:Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A.
Deposit date:2021-09-02
Release date:2022-01-26
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
5O4Y
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BU of 5o4y by Molmil
Structure of human PD-L1 in complex with inhibitor
Descriptor: PHE-MAA-ASN-PRO-HIS-LEU-SER-TRP-SER-TRP-9KK-9KK-ARG-CCS-GLY-NH2, Programmed cell death 1 ligand 1
Authors:Magiera, K, Grudnik, P, Dubin, G, Holak, T.A.
Deposit date:2017-05-31
Release date:2017-09-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Bioactive Macrocyclic Inhibitors of the PD-1/PD-L1 Immune Checkpoint.
Angew. Chem. Int. Ed. Engl., 56, 2017
7S1Q
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BU of 7s1q by Molmil
PRMT5/MEP50 crystal structure with MTA and a phthalazinone inhibitor bound (Compound 9)
Descriptor: 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5, ...
Authors:Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A.
Deposit date:2021-09-02
Release date:2022-01-26
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
4ZY4
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BU of 4zy4 by Molmil
Crystal structure of P21 activated kinase 1 in complex with an inhibitor compound 4
Descriptor: 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, SULFATE ION, ...
Authors:Rouge, R, Wang, W.
Deposit date:2015-05-21
Release date:2015-07-01
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
6UUD
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BU of 6uud by Molmil
Crystal structure of antibody 5D5 in complex with PfCSP N-terminal peptide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 5D5 Antibody Fab, ...
Authors:Thai, E, Scally, S.W, Julien, J.P.
Deposit date:2019-10-30
Release date:2020-07-15
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A high-affinity antibody against the CSP N-terminal domain lacks Plasmodium falciparum inhibitory activity.
J.Exp.Med., 217, 2020
8RM5
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BU of 8rm5 by Molmil
Cryo-EM structure of the cross-exon pre-B+5'ssLNG+ATPyS complex
Descriptor: 116 kDa U5 small nuclear ribonucleoprotein component, 5'SS oligo, NHP2-like protein 1, ...
Authors:Zhang, Z, Kumar, V, Dybkov, O, Will, C.L, Zhong, J, Ludwig, S, Urlaub, H, Kastner, B, Stark, H, Luehrmann, R.
Deposit date:2024-01-05
Release date:2024-05-22
Last modified:2024-07-10
Method:ELECTRON MICROSCOPY (6.9 Å)
Cite:Structural insights into the cross-exon to cross-intron spliceosome switch.
Nature, 630, 2024
4NDW
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BU of 4ndw by Molmil
Crystal STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS ESX-1 SECRETED PROTEIN REGULATOR (EspR)
Descriptor: Nucleoid-associated protein EspR
Authors:Gangwar, S.P, Meena, S.R, Saxena, A.K.
Deposit date:2013-10-28
Release date:2014-04-23
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Comparison of four different crystal forms of the Mycobacterium tuberculosis ESX-1 secreted protein regulator EspR
Acta Crystallogr.,Sect.F, 70, 2014
8Y1M
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BU of 8y1m by Molmil
Xylanase R from Bacillus sp. TAR-1 complexed with xylobiose.
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ...
Authors:Nakamura, T, Kuwata, K, Takita, T, Mizutani, K, Mikami, B, Nakamura, S, Yasukawa, K.
Deposit date:2024-01-25
Release date:2024-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Activity-stability trade-off observed in variants at position 315 of the GH10 xylanase XynR.
Sci Rep, 14, 2024
7Z67
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BU of 7z67 by Molmil
Crystal structure of the tandem kinase & triphosphate tunnel metalloenzyme domain module of the TTM1 protein from Arabidoposis thaliana in complex with a adenosine nucleotide analog.
Descriptor: 1,2-ETHANEDIOL, CITRIC ACID, Inorganic pyrophosphatase TTM1, ...
Authors:Hothorn, M, Martinez, J.
Deposit date:2022-03-11
Release date:2022-03-23
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural and biological insight into the plant unique multimodular triphosphosphate tunnel metalloenzymes of Arabidopsis thaliana
To Be Published
8BE7
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BU of 8be7 by Molmil
Crystal structure of SOS1-HRas-peptidomimetic3
Descriptor: GTPase HRas, SOS1-HRas-peptidomimetic3, Son of sevenless homolog 1
Authors:Fischer, B, Wohlkonig, A, Steyaert, J.
Deposit date:2022-10-21
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3 Å)
Cite:Nanobody Loop Mimetics Enhance Son of Sevenless 1-Catalyzed Nucleotide Exchange on RAS.
Angew.Chem.Int.Ed.Engl., 62, 2023
7MIX
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BU of 7mix by Molmil
Human N-type voltage-gated calcium channel Cav2.2 in the presence of ziconotide at 3.0 Angstrom resolution
Descriptor: 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Yan, N, Gao, S, Yao, X.
Deposit date:2021-04-18
Release date:2021-07-07
Last modified:2025-05-21
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structure of human Ca v 2.2 channel blocked by the painkiller ziconotide.
Nature, 596, 2021
6L4Y
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BU of 6l4y by Molmil
Turning an asparaginyl endopeptidase into a peptide ligase
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Asparaginyl endopeptidase, ...
Authors:El Sahili, A, Lescar, J.
Deposit date:2019-10-21
Release date:2020-10-07
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Turning an Asparaginyl Endopeptidase into a Peptide Ligase
Acs Catalysis, 10, 2020

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