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2R58
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BU of 2r58 by Molmil
Crystal Structure of the two MBT repeats from Sex-Comb on Midleg (SCM) in Complex with Di-Methyl Lysine
Descriptor: N-DIMETHYL-LYSINE, Polycomb protein Scm
Authors:Grimm, C, Steuerwald, U, Mueller, C.W.
Deposit date:2007-09-03
Release date:2007-10-30
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural and functional analyses of methyl-lysine binding by the malignant brain tumour repeat protein Sex comb on midleg.
Embo Rep., 8, 2007
7DSL
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BU of 7dsl by Molmil
Overall structure of the LAT1-4F2hc bound with JX-078
Descriptor: (2~{S})-2-azanyl-7-[(2-phenylphenyl)methoxy]-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Yan, R.H, Li, Y.N, Zhang, Y.Y, Zhong, X.Y, Zhou, Q.
Deposit date:2020-12-31
Release date:2021-03-10
Last modified:2022-06-29
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Mechanism of substrate transport and inhibition of the human LAT1-4F2hc amino acid transporter.
Cell Discov, 7, 2021
7DSQ
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BU of 7dsq by Molmil
Overall structure of the LAT1-4F2hc bound with 3,5-diiodo-L-tyrosine
Descriptor: 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3,5-DIIODOTYROSINE, ...
Authors:Yan, R.H, Li, Y.N, Zhang, Y.Y, Zhong, X.Y, Zhou, Q.
Deposit date:2020-12-31
Release date:2021-03-10
Last modified:2022-06-29
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Mechanism of substrate transport and inhibition of the human LAT1-4F2hc amino acid transporter.
Cell Discov, 7, 2021
7DSK
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BU of 7dsk by Molmil
Overall structure of the LAT1-4F2hc bound with JX-075
Descriptor: (2~{S})-2-azanyl-7-(naphthalen-1-ylmethoxy)-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Yan, R.H, Li, Y.N, Zhang, Y.Y, Zhong, X.Y, Zhou, Q.
Deposit date:2020-12-31
Release date:2021-03-10
Last modified:2022-06-29
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Mechanism of substrate transport and inhibition of the human LAT1-4F2hc amino acid transporter.
Cell Discov, 7, 2021
7DSN
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BU of 7dsn by Molmil
Overall structure of the LAT1-4F2hc bound with JX-119
Descriptor: (2~{S})-2-azanyl-7-[[2-(1,3-benzoxazol-2-yl)phenyl]methoxy]-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Yan, R.H, Li, Y.N, Zhang, Y.Y, Zhong, X.Y, Zhou, Q.
Deposit date:2020-12-31
Release date:2021-03-10
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Mechanism of substrate transport and inhibition of the human LAT1-4F2hc amino acid transporter.
Cell Discov, 7, 2021
3KMC
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BU of 3kmc by Molmil
Crystal structure of catalytic domain of TACE with tartrate-based inhibitor
Descriptor: (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, TNF-alpha-converting enzyme, ...
Authors:Orth, P.
Deposit date:2009-11-10
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009
3O64
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BU of 3o64 by Molmil
Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides
Descriptor: (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide, CALCIUM ION, ISOPROPYL ALCOHOL, ...
Authors:Orth, P.
Deposit date:2010-07-28
Release date:2011-04-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:2-(2-Aminothiazol-4-yl)pyrrolidine-based tartrate diamides as potent, selective and orally bioavailable TACE inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
5J8Y
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BU of 5j8y by Molmil
Crystal structure of the Scm-SAM and Sfmbt-SAM heterodimer
Descriptor: Polycomb protein Scm, Polycomb protein Sfmbt
Authors:Frey, F, Benda, C, Mueller, J.
Deposit date:2016-04-08
Release date:2016-05-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Molecular basis of PRC1 targeting to Polycomb response elements by PhoRC.
Genes Dev., 30, 2016
4NJ3
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BU of 4nj3 by Molmil
Modulating the interaction between CDK2 and Cyclin A with a Quinoline-based inhibitor
Descriptor: 6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid, Cyclin-dependent kinase 2
Authors:Fischmann, T.O, Hruza, A.W.
Deposit date:2013-11-08
Release date:2013-11-27
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.848 Å)
Cite:Modulating the interaction between CDK2 and cyclin A with a quinoline-based inhibitor.
Bioorg.Med.Chem.Lett., 24, 2014
4JA8
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BU of 4ja8 by Molmil
Complex of Mitochondrial Isocitrate Dehydrogenase R140Q Mutant with AGI-6780 Inhibitor
Descriptor: 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea, CALCIUM ION, GLYCEROL, ...
Authors:Wei, W, Chen, L, Wu, M, Jiang, F, Travins, J, Qian, K, DeLaBarre, B.
Deposit date:2013-02-18
Release date:2013-04-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Targeted inhibition of mutant IDH2 in leukemia cells induces cellular differentiation.
Science, 340, 2013
8PJN
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BU of 8pjn by Molmil
Catalytic module of human CTLH E3 ligase bound to multiphosphorylated UBE2H~ubiquitin
Descriptor: E3 ubiquitin-protein transferase MAEA, E3 ubiquitin-protein transferase RMND5A, Ubiquitin, ...
Authors:Chrustowicz, J, Sherpa, D, Prabu, R.J, Schulman, B.A.
Deposit date:2023-06-23
Release date:2024-01-03
Last modified:2024-01-31
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Multisite phosphorylation dictates selective E2-E3 pairing as revealed by Ubc8/UBE2H-GID/CTLH assemblies.
Mol.Cell, 84, 2024
8PMQ
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BU of 8pmq by Molmil
Catalytic module of yeast GID E3 ligase bound to multiphosphorylated Ubc8~ubiquitin
Descriptor: E3 ubiquitin-protein ligase RMD5, Protein FYV10, Ubiquitin, ...
Authors:Chrustowicz, J, Sherpa, D, Prabu, R.J, Schulman, B.A.
Deposit date:2023-06-29
Release date:2024-01-03
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (3.53 Å)
Cite:Multisite phosphorylation dictates selective E2-E3 pairing as revealed by Ubc8/UBE2H-GID/CTLH assemblies.
Mol.Cell, 84, 2024
7AT8
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BU of 7at8 by Molmil
Histone H3 recognition by nucleosome-bound PRC2 subunit EZH2.
Descriptor: Histone H2A, Histone H2B 1.1, Histone H3.2, ...
Authors:Finogenova, K, Benda, C, Schaefer, I.B, Poepsel, S, Strauss, M, Mueller, J.
Deposit date:2020-10-29
Release date:2020-12-09
Last modified:2024-05-01
Method:ELECTRON MICROSCOPY (4.4 Å)
Cite:Structural basis for PRC2 decoding of active histone methylation marks H3K36me2/3.
Elife, 9, 2020
4M97
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BU of 4m97 by Molmil
Calcium-Dependent Protein Kinase 1 from Neospora caninum
Descriptor: Calmodulin-like domain protein kinase isoenzyme gamma, related
Authors:Merritt, E.A.
Deposit date:2013-08-14
Release date:2013-10-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy.
Plos One, 9, 2014
8PP7
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BU of 8pp7 by Molmil
human RYBP-PRC1 bound to mononucleosome
Descriptor: DNA (215-mer), E3 ubiquitin-protein ligase RING2, Histone H2A, ...
Authors:Ciapponi, M, Benda, C, Mueller, J.
Deposit date:2023-07-06
Release date:2024-03-27
Last modified:2024-07-31
Method:ELECTRON MICROSCOPY (2.91 Å)
Cite:Structural basis of the histone ubiquitination read-write mechanism of RYBP-PRC1.
Nat.Struct.Mol.Biol., 31, 2024
8PP6
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BU of 8pp6 by Molmil
human RYBP-PRC1 bound to H2AK118ub1 nucleosome
Descriptor: DNA (215-MER), Histone H2A, Histone H2B, ...
Authors:Ciapponi, M, Benda, C, Mueller, J.
Deposit date:2023-07-06
Release date:2024-04-03
Last modified:2024-07-31
Method:ELECTRON MICROSCOPY (3.18 Å)
Cite:Structural basis of the histone ubiquitination read-write mechanism of RYBP-PRC1.
Nat.Struct.Mol.Biol., 31, 2024
5I95
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BU of 5i95 by Molmil
Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase R140Q Mutant Homodimer bound to NADPH and alpha-Ketoglutaric acid
Descriptor: 2-OXOGLUTARIC ACID, ACETATE ION, CALCIUM ION, ...
Authors:Zhang, B, Jin, L, Wu, W, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K.
Deposit date:2016-02-19
Release date:2017-03-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Cancer Discov, 7, 2017
5I96
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BU of 5i96 by Molmil
Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with AG-221 (Enasidenib) Inhibitor.
Descriptor: 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol, ACETATE ION, CALCIUM ION, ...
Authors:Wei, W, Zhang, B, Jin, L, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K.
Deposit date:2016-02-19
Release date:2017-03-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Cancer Discov, 7, 2017
2KE8
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BU of 2ke8 by Molmil
NMR solution structure of metal-modified DNA
Descriptor: DNA (5'-D(*TP*TP*AP*AP*TP*TP*TP*(D33)P*(D33)P*(D33)P*AP*AP*AP*TP*TP*AP*A)-3'), SILVER ION
Authors:Johannsen, S, Duepre, N, Boehme, D, Mueller, J, Sigel, R.K.O.
Deposit date:2009-01-27
Release date:2010-02-09
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Solution structure of a DNA double helix with consecutive metal-mediated base pairs.
Nat.Chem., 2, 2010
2M54
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BU of 2m54 by Molmil
Refined NMR solution structure of metal-modified DNA
Descriptor: DNA (5'-D(*TP*TP*AP*AP*TP*TP*TP*(D33)P*(D33)P*(D33)P*AP*AP*AP*TP*TP*AP*A)-3'), SILVER ION
Authors:Kumbhar, S, Johannsen, S, Sigel, R.K, Waller, M.P, Mueller, J.
Deposit date:2013-02-13
Release date:2013-05-15
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs.
J.Inorg.Biochem., 127, 2013
4MX9
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BU of 4mx9 by Molmil
CDPK1 from Neospora caninum in complex with inhibitor UW1294
Descriptor: 3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-like domain protein kinase isoenzyme gamma, related
Authors:Merritt, E.A.
Deposit date:2013-09-26
Release date:2013-10-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy.
Plos One, 9, 2014
7OTT
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BU of 7ott by Molmil
Metabolon-embedded pyruvate dehydrogenase complex E2 core at near-atomic resolution
Descriptor: Acetyltransferase component of pyruvate dehydrogenase complex
Authors:Tueting, C, Kastritis, P.L.
Deposit date:2021-06-10
Release date:2021-12-01
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (3.84 Å)
Cite:Cryo-EM snapshots of a native lysate provide structural insights into a metabolon-embedded transacetylase reaction.
Nat Commun, 12, 2021
2WZJ
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BU of 2wzj by Molmil
Catalytic and UBA domain of kinase MARK2/(Par-1) K82R, T208E double mutant
Descriptor: SERINE/THREONINE-PROTEIN KINASE MARK2
Authors:Panneerselvam, S, Marx, A, Mandelkow, E.-M, Mandelkow, E.
Deposit date:2009-11-30
Release date:2009-12-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.786 Å)
Cite:Structure and Function of Polarity-Inducing Kinase Family Mark/Par-1 within the Branch of Ampk/Snf1-Related Kinases.
Faseb J., 24, 2010
6T89
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BU of 6t89 by Molmil
Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ...
Authors:Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O.
Deposit date:2019-10-24
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
6T9U
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BU of 6t9u by Molmil
Bovine Trypsine in complex with the synthetic inhibitor (S)-3'-(N-(1-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl)sulfamoyl)-[1,1'-biphenyl]-3-carboximidamide (MI-490)
Descriptor: 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ...
Authors:Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T.
Deposit date:2019-10-28
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.067509 Å)
Cite:Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022

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