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4HRL
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BU of 4hrl by Molmil
Structural Basis for Eliciting a Cytotoxic Effect in HER2-Overexpressing Cancer Cells via Binding to the Extracellular Domain of HER2
Descriptor: Designed Ankyrin Repeat Protein 9_29, Receptor tyrosine-protein kinase erbB-2
Authors:Jost, C, Schilling, J, Plueckthun, A.
Deposit date:2012-10-28
Release date:2013-10-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structural Basis for Eliciting a Cytotoxic Effect in HER2-Overexpressing Cancer Cells via Binding to the Extracellular Domain of HER2.
Structure, 21, 2013
4HRM
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BU of 4hrm by Molmil
Structural Basis for Eliciting a Cytotoxic Effect in HER2-Overexpressing Cancer Cells via Binding to the Extracellular Domain of HER2
Descriptor: Designed Ankyrin Repeat Protein 9_26, Domain I of receptor tyrosine-protein kinase erbB-2
Authors:Jost, C, Schilling, J, Plueckthun, A.
Deposit date:2012-10-28
Release date:2013-10-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural Basis for Eliciting a Cytotoxic Effect in HER2-Overexpressing Cancer Cells via Binding to the Extracellular Domain of HER2.
Structure, 21, 2013
8Q7O
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BU of 8q7o by Molmil
Crystal structure of the FZD3 cysteine-rich domain in complex with a nanobody (14478)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, DIMETHYL SULFOXIDE, ...
Authors:Hillier, J.S, Zhao, Y, Malinauskas, T, Jones, E.Y.
Deposit date:2023-08-16
Release date:2024-08-28
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Structural insights into Frizzled3 through nanobody modulators.
Nat Commun, 15, 2024
8QW4
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BU of 8qw4 by Molmil
FZD3 in complex with nanobody 9
Descriptor: Frizzled-3, Nanobody Nb9
Authors:Zhao, Y, Jones, E.Y.
Deposit date:2023-10-18
Release date:2024-09-04
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Structural insights into Frizzled3 through nanobody modulators.
Nat Commun, 15, 2024
5NV4
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BU of 5nv4 by Molmil
UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum double mutant D611C:G1050C
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, FORMIC ACID, UDP-glucose-glycoprotein glucosyltransferase-like protein, ...
Authors:Roversi, P, Caputo, A.T, Hill, J, Alonzi, D.S, Zitzmann, N.
Deposit date:2017-05-03
Release date:2017-07-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Interdomain conformational flexibility underpins the activity of UGGT, the eukaryotic glycoprotein secretion checkpoint.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
7ZXK
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BU of 7zxk by Molmil
Human IL-27 in complex with neutralizing SRF388 FAb fragment
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-27 subunit alpha, Interleukin-27 subunit beta, ...
Authors:Bloch, Y, Skladanowska, K, Strand, J, Welin, M, Logan, D, Hill, J, Savvides, S.N.
Deposit date:2022-05-21
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis of activation and antagonism of receptor signaling mediated by interleukin-27.
Cell Rep, 41, 2022
5XWR
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BU of 5xwr by Molmil
Crystal Structure of RBBP4-peptide complex
Descriptor: Histone-binding protein RBBP4, MET-SER-ARG-ARG-LYS-GLN-ALA-LYS-PRO-GLN-HIS-ILE
Authors:Jobichen, C, Lui, B.H, Daniel, G.T, Sivaraman, J.
Deposit date:2017-06-30
Release date:2018-07-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Targeting cancer addiction for SALL4 by shifting its transcriptome with a pharmacologic peptide.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5YJO
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BU of 5yjo by Molmil
Crystal structure of SmyD3 in complex with covalent inhibitor 4
Descriptor: Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ZINC ION, ...
Authors:Baburajendran, N, Anna E, J.
Deposit date:2017-10-11
Release date:2018-10-17
Last modified:2019-07-10
Method:X-RAY DIFFRACTION (2.135 Å)
Cite:Discovery of Irreversible Inhibitors Targeting Histone Methyltransferase, SMYD3.
Acs Med.Chem.Lett., 10, 2019
7DXL
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BU of 7dxl by Molmil
Fragment-based Lead Discovery of Indazole-based Compounds as AXL Kinase Inhibitors
Descriptor: 3-[4-[6-chloranyl-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile, Tyrosine-protein kinase Mer
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2021-01-19
Release date:2021-10-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.146 Å)
Cite:Fragment-based lead discovery of indazole-based compounds as AXL kinase inhibitors.
Bioorg.Med.Chem., 49, 2021
5YOF
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BU of 5yof by Molmil
Crystal structure of zika virus NS3 protease in complex with a dipeptide inhibitor
Descriptor: (S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide, NS2B cofactor, NS3 Protease
Authors:Phoo, W.W, Zhang, Z.Z.
Deposit date:2017-10-27
Release date:2018-03-21
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Structural Insights into the Inhibition of Zika Virus NS2B-NS3 Protease by a Small-Molecule Inhibitor
Structure, 26, 2018
5YOD
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BU of 5yod by Molmil
Crystal structure of zika virus NS3 protease in complex with a small molecule inhibitor
Descriptor: BENZOIC ACID, NS2B cofactor, NS3 protease
Authors:Phoo, W.W, Zhang, Z.Z.
Deposit date:2017-10-27
Release date:2018-03-21
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Insights into the Inhibition of Zika Virus NS2B-NS3 Protease by a Small-Molecule Inhibitor
Structure, 26, 2018
6IJL
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BU of 6ijl by Molmil
Crystal structure of SmyD3 in complex with covalent inhibitor 5
Descriptor: Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ZINC ION, ...
Authors:Baburajendran, N, Joy, J.
Deposit date:2018-10-10
Release date:2019-08-14
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.351 Å)
Cite:Discovery of Irreversible Inhibitors Targeting Histone Methyltransferase, SMYD3.
Acs Med.Chem.Lett., 10, 2019
5N2J
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BU of 5n2j by Molmil
UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum (closed form)
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Roversi, P, Caputo, A.T, Hill, J, Alonzi, D.S, Zitzmann, N.
Deposit date:2017-02-07
Release date:2017-07-26
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (4.4 Å)
Cite:Interdomain conformational flexibility underpins the activity of UGGT, the eukaryotic glycoprotein secretion checkpoint.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5MZO
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BU of 5mzo by Molmil
UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum (open conformation)
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Roversi, P, Caputo, A.T, Hill, J, Alonzi, D.S, Zitzmann, N.
Deposit date:2017-02-01
Release date:2017-07-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.48 Å)
Cite:Interdomain conformational flexibility underpins the activity of UGGT, the eukaryotic glycoprotein secretion checkpoint.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5MU1
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BU of 5mu1 by Molmil
UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum soaked with K2PtI6
Descriptor: CALCIUM ION, IODIDE ION, PLATINUM (II) ION, ...
Authors:Roversi, P, Caputo, A.T, Hill, J, Alonzi, D.S, Zitzmann, N.
Deposit date:2017-01-11
Release date:2017-07-26
Last modified:2023-03-08
Method:X-RAY DIFFRACTION (3.48 Å)
Cite:Interdomain conformational flexibility underpins the activity of UGGT, the eukaryotic glycoprotein secretion checkpoint.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
6Y5M
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BU of 6y5m by Molmil
Crystal structure of mouse Autotaxin in complex with compound 1a
Descriptor: (~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Faller, M, Zink, F.
Deposit date:2020-02-25
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.011 Å)
Cite:Development of autotaxin inhibitors: A series of tetrazole cinnamides.
Bioorg.Med.Chem.Lett., 31, 2021
4EJN
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BU of 4ejn by Molmil
Crystal structure of autoinhibited form of AKT1 in complex with N-(4-(5-(3-acetamidophenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)-3-fluorobenzamide
Descriptor: 1,2-ETHANEDIOL, 2-BUTANOL, N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide, ...
Authors:Eathiraj, S.
Deposit date:2012-04-06
Release date:2012-05-23
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Discovery and optimization of a series of 3-(3-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amines: orally bioavailable, selective, and potent ATP-independent Akt inhibitors.
J.Med.Chem., 55, 2012
3W51
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BU of 3w51 by Molmil
Tankyrase in complex with 2-hydroxy-4-methylquinoline
Descriptor: 4-methylquinolin-2-ol, SULFATE ION, Tankyrase-2, ...
Authors:Jansson, A.E, Larsson, E.A, Nordlund, P.L.
Deposit date:2013-01-18
Release date:2013-07-10
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
7SKQ
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BU of 7skq by Molmil
BtSCoV-Rf1.2004 Papain-Like protease bound to the non-covalent inhibitor GRL-0617
Descriptor: 3C-like proteinase, 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, ZINC ION
Authors:Freitas, B, Durie, I, Shepard, J, O'Boyle, B, Enos, S, Pegan, S.D.
Deposit date:2021-10-21
Release date:2022-03-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.16 Å)
Cite:Exploring Noncovalent Protease Inhibitors for the Treatment of Severe Acute Respiratory Syndrome and Severe Acute Respiratory Syndrome-Like Coronaviruses.
Acs Infect Dis., 8, 2022
7SKR
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BU of 7skr by Molmil
BtSCoV-Rf1.2004 Papain-Like protease bound to the non-covalent inhibitor 37
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide, ...
Authors:Durie, I, Shepard, J, Freitas, B, O'Boyle, B, Enos, S, Pegan, S.D.
Deposit date:2021-10-21
Release date:2022-03-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Exploring Noncovalent Protease Inhibitors for the Treatment of Severe Acute Respiratory Syndrome and Severe Acute Respiratory Syndrome-Like Coronaviruses.
Acs Infect Dis., 8, 2022
5ZMA
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BU of 5zma by Molmil
Structural basis for an allosteric Eya2 phosphatase inhibitor
Descriptor: 3-fluoro-N'-[(E)-{5-[(pyrimidin-2-yl)sulfanyl]furan-2-yl}methylidene]benzohydrazide, Eyes absent homolog 2
Authors:Anantharajan, J, Jansson, A.E, Kang, C.
Deposit date:2018-04-02
Release date:2019-06-05
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.175 Å)
Cite:Structural and Functional Analyses of an Allosteric EYA2 Phosphatase Inhibitor That Has On-Target Effects in Human Lung Cancer Cells.
Mol.Cancer Ther., 18, 2019
6LHM
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BU of 6lhm by Molmil
Structure of human PYCR2
Descriptor: Pyrroline-5-carboxylate reductase 2
Authors:Baburajendran, N.
Deposit date:2019-12-09
Release date:2020-10-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Loss of PYCR2 Causes Neurodegeneration by Increasing Cerebral Glycine Levels via SHMT2.
Neuron, 107, 2020
2KYJ
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BU of 2kyj by Molmil
Structure of the scorpion toxin U1-Liotoxin-Lw1a
Descriptor: LITX
Authors:Smith, J, Hill, J, Alewood, P.F, King, G.F.
Deposit date:2010-05-28
Release date:2011-06-01
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structure of the scorpion toxin U1-Liotoxin-Lw1a
To be Published
6FSN
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BU of 6fsn by Molmil
Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with UDP-glucose (conformation 1)
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Roversi, P, Le Cornu, J.D, Hill, J, Alonzi, D.S, Zitzmann, N.
Deposit date:2018-02-19
Release date:2019-03-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Crystal polymorphism in fragment-based lead discovery of ligands of the catalytic domain of UGGT, the glycoprotein folding quality control checkpoint.
Front Mol Biosci, 2022
4J21
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BU of 4j21 by Molmil
Tankyrase 2 in complex with 7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one
Descriptor: 7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one, SULFATE ION, Tankyrase-2, ...
Authors:Jansson, A.E, Larsson, E.A, Nordlund, P.L.
Deposit date:2013-02-04
Release date:2013-06-26
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013

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