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6DCG
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BU of 6dcg by Molmil
Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology
Descriptor: (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A.
Deposit date:2018-05-06
Release date:2018-08-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
5U6I
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BU of 5u6i by Molmil
Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity
Descriptor: 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W.
Deposit date:2016-12-08
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
5O2I
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BU of 5o2i by Molmil
An efficient setup for fixed-target, time-resolved serial crystallography with optical excitation
Descriptor: Fluoroacetate dehalogenase
Authors:Schulz, E.C, Mueller-Werkmeister, H, Mehrabi, P, Pai, E.F, Miller, R.J.D.
Deposit date:2017-05-20
Release date:2018-06-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:An efficient setup for fixed-target, time-resolved serial crystallography with optical excitation
To Be Published
5YL3
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BU of 5yl3 by Molmil
Crystal structure of horse heart myoglobin reconstituted with manganese porphycene in resting state at pH 8.5
Descriptor: Myoglobin, PORPHYCENE CONTAINING MN, SULFATE ION
Authors:Oohora, K, Meichin, H, Kihira, Y, Sugimoto, H, Shiro, Y, Hayashi, T.
Deposit date:2017-10-17
Release date:2017-12-27
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Manganese(V) Porphycene Complex Responsible for Inert C-H Bond Hydroxylation in a Myoglobin Matrix.
J. Am. Chem. Soc., 139, 2017
7Q6C
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BU of 7q6c by Molmil
complement C6 FIM1-2 bound to CP010 antibody
Descriptor: ACETATE ION, CP010 heavy chain, CP010 light chain, ...
Authors:Olesen, H.G, Andersen, G.R.
Deposit date:2021-11-06
Release date:2022-05-25
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.29274 Å)
Cite:Development, Characterization, and in vivo Validation of a Humanized C6 Monoclonal Antibody that Inhibits the Membrane Attack Complex.
J Innate Immun, 2022
5HU0
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BU of 5hu0 by Molmil
BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide
Authors:Orth, P.
Deposit date:2016-01-27
Release date:2016-11-09
Last modified:2017-01-04
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
5HTZ
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BU of 5htz by Molmil
BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide
Descriptor: (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide, Beta-secretase 1
Authors:Orth, P.
Deposit date:2016-01-27
Release date:2016-11-09
Last modified:2017-01-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
5HU1
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BU of 5hu1 by Molmil
BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide
Descriptor: Beta-secretase 1, N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
Authors:Orth, P.
Deposit date:2016-01-27
Release date:2016-11-09
Last modified:2017-01-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
3UPR
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BU of 3upr by Molmil
HLA-B*57:01 complexed to pep-V and Abacavir
Descriptor: Beta-2-microglobulin, CHLORIDE ION, HLA class I histocompatibility antigen, ...
Authors:Pompeu, Y.A, Ostrov, D.A.
Deposit date:2011-11-18
Release date:2012-06-13
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.999 Å)
Cite:Drug hypersensitivity caused by alteration of the MHC-presented self-peptide repertoire.
Proc.Natl.Acad.Sci.USA, 109, 2012
5I7U
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BU of 5i7u by Molmil
Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor
Descriptor: 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Scapin, G.
Deposit date:2016-02-18
Release date:2016-06-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes.
Acs Med.Chem.Lett., 7, 2016
6JNL
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BU of 6jnl by Molmil
REF6 ZnF2-4-NAC004 complex
Descriptor: 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, DNA (5'-D(*CP*AP*AP*AP*AP*CP*AP*GP*AP*GP*A)-3'), DNA (5'-D(*TP*TP*CP*TP*CP*TP*GP*TP*TP*TP*TP*G)-3'), ...
Authors:Yao, Q.Q, Wu, B.X, Ma, J.B.
Deposit date:2019-03-17
Release date:2019-03-27
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:DNA methylation repels targeting of Arabidopsis REF6.
Nat Commun, 10, 2019
6JNM
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BU of 6jnm by Molmil
REF6 ZnF2-4-NAC004-mC3 complex
Descriptor: DNA (5'-D(*CP*AP*AP*AP*AP*CP*AP*GP*AP*GP*AP*A)-3'), DNA (5'-D(*TP*TP*CP*TP*(5CM)P*TP*GP*TP*TP*TP*TP*G)-3'), Lysine-specific demethylase REF6, ...
Authors:Yao, Q.Q, Wu, B.X, Ma, J.B.
Deposit date:2019-03-17
Release date:2019-03-27
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:DNA methylation repels targeting of Arabidopsis REF6.
Nat Commun, 10, 2019
6JNN
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BU of 6jnn by Molmil
REF6 ZnF2-4-NAC004-mC1 complex
Descriptor: DNA (5'-D(*CP*AP*AP*AP*AP*CP*AP*GP*AP*GP*AP*A)-3'), DNA (5'-D(*TP*TP*(5CM)P*TP*CP*TP*GP*TP*TP*TP*TP*G)-3'), Lysine-specific demethylase REF6, ...
Authors:Yao, Q.Q, Wu, B.X, Ma, J.B.
Deposit date:2019-03-17
Release date:2019-03-27
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:DNA methylation repels targeting of Arabidopsis REF6.
Nat Commun, 10, 2019
1W1F
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BU of 1w1f by Molmil
SH3 DOMAIN OF HUMAN LYN TYROSINE KINASE
Descriptor: TYROSINE-PROTEIN KINASE LYN
Authors:Bauer, F, Schweimer, K, Hoffmann, S, Roesch, P, Sticht, H.
Deposit date:2004-06-17
Release date:2005-07-06
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural Characterization of Lyn-SH3 Domain in Complex with a Herpesviral Protein Reveals an Extended Recognition Motif that Enhances Binding Affinity.
Protein Sci., 14, 2005
7PKT
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BU of 7pkt by Molmil
Large subunit of the Chlamydomonas reinhardtii mitoribosome
Descriptor: 50S ribosomal protein L20, 50S ribosomal protein L9, chloroplastic, ...
Authors:Waltz, F, Soufari, H, Hashem, Y.
Deposit date:2021-08-26
Release date:2022-06-15
Method:ELECTRON MICROSCOPY (3 Å)
Cite:How to build a ribosome from RNA fragments in Chlamydomonas mitochondria.
Nat Commun, 12, 2021
7PKQ
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BU of 7pkq by Molmil
Small subunit of the Chlamydomonas reinhardtii mitoribosome
Descriptor: 30S ribosomal protein S9, chloroplastic, Mitochondrial ribosomal protein S13, ...
Authors:Waltz, F, Soufari, H, Hashem, Y.
Deposit date:2021-08-26
Release date:2023-06-14
Method:ELECTRON MICROSCOPY (4.2 Å)
Cite:The Chlamydomonas mitochondrial ribosome: how to build a ribosome from RNA fragments
To Be Published
5OR0
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BU of 5or0 by Molmil
NMR derived model of the 5'-splice site of SMN2 in complex with the 5'-end of U1 snRNA
Descriptor: RNA (5'-R(P*AP*UP*AP*CP*(PSU)P*(PSU)P*AP*CP*CP*UP*G)-3'), RNA (5'-R(P*GP*GP*AP*GP*UP*AP*AP*GP*UP*CP*U)-3')
Authors:Campagne, S, Clery, A, Allain, F.H.
Deposit date:2017-08-14
Release date:2017-08-30
Last modified:2024-06-19
Method:SOLUTION NMR
Cite:Binding to SMN2 pre-mRNA-protein complex elicits specificity for small molecule splicing modifiers.
Nat Commun, 8, 2017
5M3S
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BU of 5m3s by Molmil
Low-dose fixed target serial synchrotron crystallography structure of Metmyoglobin
Descriptor: Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
Authors:Axford, D, Owen, R.L, Sherrell, D, Muller-Werkmeister, H.
Deposit date:2016-10-17
Release date:2016-12-14
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Low-dose fixed-target serial synchrotron crystallography.
Acta Crystallogr D Struct Biol, 73, 2017
2KLE
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BU of 2kle by Molmil
ISIC Refined Solution Structure of the Calcium Binding Domain of the C-terminal Cytosolic Domain of Polycystin-2
Descriptor: Polycystin-2
Authors:Kalbitzer, H.R.
Deposit date:2009-07-01
Release date:2009-07-28
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:NMR-assignments of a cytosolic domain of the C-terminus of polycystin-2
Biomol.Nmr Assign., 3, 2009
2KLD
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BU of 2kld by Molmil
Solution Structure of the Calcium Binding Domain of the C-terminal Cytosolic Domain of Polycystin-2
Descriptor: Polycystin-2
Authors:Kalbitzer, H.R.
Deposit date:2009-07-01
Release date:2009-07-28
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:NMR-assignments of a cytosolic domain of the C-terminus of polycystin-2
Biomol.Nmr Assign., 3, 2009
5O41
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BU of 5o41 by Molmil
Low-dose fixed target serial synchrotron crystallography structure of sperm whale myoglobin
Descriptor: CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Owen, R.L, Axford, D, Sherrell, D, Mueller-Werkmeister, H.
Deposit date:2017-05-25
Release date:2017-06-14
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Low-dose fixed-target serial synchrotron crystallography.
Acta Crystallogr D Struct Biol, 73, 2017
6GXF
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BU of 6gxf by Molmil
The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: RADDAM1
Descriptor: Fluoroacetate dehalogenase
Authors:Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D.
Deposit date:2018-06-27
Release date:2018-10-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
5NYV
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BU of 5nyv by Molmil
Crystal structure determination from picosecond infrared laser ablated protein crystals by serial synchrotron crystallography
Descriptor: Fluoroacetate dehalogenase
Authors:Schulz, E.C, Kaub, J, Busse, F, Mehrabi, P, Mueller-Werkmeiser, H, Pai, E.F, Robertson, W.D, Miller, R.J.D.
Deposit date:2017-05-11
Release date:2018-03-21
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Protein crystals IR laser ablated from aqueous solution at high speed retain their diffractive properties: applications in high-speed serial crystallography.
J.Appl.Crystallogr., 50, 2017
6FSX
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BU of 6fsx by Molmil
The hit-and-return system enables efficient time-resolved serial synchrotron crystallography
Descriptor: Fluoroacetate dehalogenase
Authors:Schulz, E.C, Mehrabi, P, Mueller-werkmeiser, H, Tellkamp, F, Jha, A, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E, Miller, D.
Deposit date:2018-02-20
Release date:2018-10-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
6GXT
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BU of 6gxt by Molmil
The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: FAcD2052MS after reaction initiation
Descriptor: Fluoroacetate dehalogenase, fluoroacetic acid
Authors:Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D.
Deposit date:2018-06-27
Release date:2018-10-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018

 

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