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3KMP
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BU of 3kmp by Molmil
Crystal Structure of SMAD1-MH1/DNA complex
Descriptor: 5'-D(P*AP*TP*CP*AP*GP*TP*CP*TP*AP*GP*AP*CP*AP*TP*A)-3', 5'-D(P*GP*TP*AP*TP*GP*TP*CP*TP*AP*GP*AP*CP*TP*GP*A)-3', GLYCEROL, ...
Authors:Baburajendran, N, Palasingam, P, Narasimhan, K, Jauch, R, Kolatkar, P.R.
Deposit date:2009-11-11
Release date:2010-02-23
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure of Smad1 MH1/DNA complex reveals distinctive rearrangements of BMP and TGF-beta effectors.
Nucleic Acids Res., 38, 2010
3QSV
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BU of 3qsv by Molmil
Structural basis for DNA recognition by constitutive Smad4 MH1 dimers
Descriptor: DNA (5'-D(P*TP*GP*CP*AP*GP*TP*CP*TP*AP*GP*AP*CP*TP*GP*CP*A)-3'), Mothers against decapentaplegic homolog 4, ZINC ION
Authors:Baburajendran, N, Jauch, R, Zhen, C.T.Y, Kolatkar, P.R.
Deposit date:2011-02-22
Release date:2011-06-22
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.708 Å)
Cite:Structural basis for DNA recognition by constitutive Smad4 MH1 dimers
To be Published
5XXD
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BU of 5xxd by Molmil
Crystal structure of SmyD3 in complex with covalent inhibitor 1
Descriptor: S-ADENOSYLMETHIONINE, Smyd3 methyltransferase, ZINC ION, ...
Authors:Baburajendran, N, Anna E, J.
Deposit date:2017-07-03
Release date:2018-08-29
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.314 Å)
Cite:Crystal structure of SmyD3 in complex with covalent inhibitor 1
To Be Published
5XXG
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BU of 5xxg by Molmil
Crystal structure of SmyD3 in complex with covalent inhibitor 2
Descriptor: S-ADENOSYLMETHIONINE, SMYD3, ZINC ION, ...
Authors:Baburajendran, N, Jansson, E.A.
Deposit date:2017-07-03
Release date:2018-08-08
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Crystal structure of SmyD3 in complex with covalent inhibitor 2
To Be Published
5XXJ
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BU of 5xxj by Molmil
Crystal structure of SmyD3 in complex with covalent inhibitor 3
Descriptor: S-ADENOSYLMETHIONINE, SMYD3, ZINC ION, ...
Authors:Baburajendran, N, Jansson, A.E.
Deposit date:2017-07-04
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.689 Å)
Cite:Crystal structure of SmyD3 in complex with covalent inhibitor 3
To Be Published
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
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
6ILZ
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BU of 6ilz by Molmil
Crystal structure of PKCiota in complex with inhibitor
Descriptor: 2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide, Protein kinase C iota type
Authors:Baburajendran, N, Hill, J.
Deposit date:2018-10-21
Release date:2019-06-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.261 Å)
Cite:Fragment-based Discovery of a Small-Molecule Protein Kinase C-iota Inhibitor Binding Post-kinase Domain Residues.
Acs Med.Chem.Lett., 10, 2019
6JLR
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BU of 6jlr by Molmil
Crystal structure of wild type MNK2 in complex with inhibitor
Descriptor: 4-[5-(1-methylpyrazol-4-yl)pyridin-3-yl]benzamide, MAP kinase-interacting serine/threonine-protein kinase 2
Authors:Baburajendran, N, Hill, J.
Deposit date:2019-03-06
Release date:2020-02-12
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.901 Å)
Cite:Stepwise Evolution of Fragment Hits against MAPK Interacting Kinases 1 and 2.
J.Med.Chem., 63, 2020
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
5ZJS
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BU of 5zjs by Molmil
Structure of AbdB/Exd complex bound to a 'Blue14' DNA sequence
Descriptor: DNA (5'-D(*GP*CP*AP*TP*GP*AP*TP*TP*AP*AP*TP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*AP*TP*TP*AP*AP*TP*CP*AP*TP*GP*C)-3'), Homeobox protein abdominal-B, ...
Authors:Baburajendran, N, Zeiske, T, Kaczynska, A, Mann, R, Honig, B, Shapiro, L, Palmer, A.G.
Deposit date:2018-03-22
Release date:2018-08-29
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.896 Å)
Cite:Intrinsic DNA Shape Accounts for Affinity Differences between Hox-Cofactor Binding Sites.
Cell Rep, 24, 2018
5ZJQ
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BU of 5zjq by Molmil
Structure of AbdB/Exd complex bound to a 'Red14' DNA sequence
Descriptor: DNA (5'-D(*GP*CP*AP*TP*GP*AP*TP*TP*TP*AP*TP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*AP*TP*AP*AP*AP*TP*CP*AP*TP*GP*C)-3'), Homeobox protein abdominal-B, ...
Authors:Baburajendran, N, Zeiske, T, Kaczynska, A, Mann, R, Honig, B, Shapiro, L, Palmer, A.G.
Deposit date:2018-03-22
Release date:2018-08-29
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.443 Å)
Cite:Intrinsic DNA Shape Accounts for Affinity Differences between Hox-Cofactor Binding Sites.
Cell Rep, 24, 2018
4E6S
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BU of 4e6s by Molmil
Crystal structure of the SCAN domain from mouse Zfp206
Descriptor: Zinc finger and SCAN domain-containing protein 10
Authors:Liang, Y, Choo, S.H, Rossbach, M, Baburajendran, N, Palasingam, P, Kolatkar, P.R.
Deposit date:2012-03-15
Release date:2012-05-02
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal optimization and preliminary diffraction data analysis of the SCAN domain of Zfp206.
Acta Crystallogr.,Sect.F, 68, 2012
8JVE
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BU of 8jve by Molmil
Identification and characterization of inhibitors covalently modifying catalytic cysteine of UBE2T and blocking ubiquitin transfer
Descriptor: 1,2-ETHANEDIOL, 1-(3-methoxyphenyl)-1,2,3,4-tetrazole, Ubiquitin-conjugating enzyme E2 T
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2023-06-28
Release date:2023-11-29
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Identification and characterization of inhibitors covalently modifying catalytic cysteine of UBE2T and blocking ubiquitin transfer.
Biochem.Biophys.Res.Commun., 689, 2023
8JVL
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BU of 8jvl by Molmil
Identification and characterization of inhibitors covalently modifying catalytic cysteine of UBE2T and blocking ubiquitin transfer
Descriptor: 1,2-ETHANEDIOL, 1-(4-methoxyphenyl)-1,2,3,4-tetrazole, Ubiquitin-conjugating enzyme E2 T
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2023-06-28
Release date:2023-11-29
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Identification and characterization of inhibitors covalently modifying catalytic cysteine of UBE2T and blocking ubiquitin transfer.
Biochem.Biophys.Res.Commun., 689, 2023
8JVD
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BU of 8jvd by Molmil
Identification of small-molecule binding sites of a ubiquitin-conjugating enzyme-UBE2T through fragment-based screening
Descriptor: 5-fluoranyl-1,3-benzoxazol-2-amine, Ubiquitin-conjugating enzyme E2 T
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2023-06-28
Release date:2024-02-28
Method:X-RAY DIFFRACTION (1.696 Å)
Cite:Identification of small-molecule binding sites of a ubiquitin-conjugating enzyme-UBE2T through fragment-based screening.
Protein Sci., 33, 2024
8JUC
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BU of 8juc by Molmil
Identification of small-molecule binding sites of a ubiquitin-conjugating enzyme-UBE2T through fragment-based screening
Descriptor: 1,2-ETHANEDIOL, 7-methyl-2-(trifluoromethyl)-3~{H}-[1,2,4]triazolo[1,5-a]pyridin-5-one, Ubiquitin-conjugating enzyme E2 T
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2023-06-26
Release date:2024-02-28
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Identification of small-molecule binding sites of a ubiquitin-conjugating enzyme-UBE2T through fragment-based screening.
Protein Sci., 33, 2024
7CC2
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BU of 7cc2 by Molmil
Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors
Descriptor: Tyrosine-protein kinase ABL1, [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2020-06-16
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.723 Å)
Cite:Strategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors*.
Angew.Chem.Int.Ed.Engl., 60, 2021
7DT2
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BU of 7dt2 by Molmil
Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors
Descriptor: Tyrosine-protein kinase ABL1, [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2021-01-04
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Strategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors*.
Angew.Chem.Int.Ed.Engl., 60, 2021
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
7F8G
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BU of 7f8g by Molmil
Structure-activity relationship studies of allosteric inhibitors of EYA2 tyrosine phosphatase
Descriptor: 3-phenoxy-~{N}-[(~{E})-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide, Eyes absent homolog 2
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2021-07-02
Release date:2021-12-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.491 Å)
Cite:Structure-activity relationship studies of allosteric inhibitors of EYA2 tyrosine phosphatase.
Protein Sci., 31, 2022
7F8H
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BU of 7f8h by Molmil
Structure-activity relationship studies of allosteric inhibitors of EYA2 tyrosine phosphatase
Descriptor: 3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide, Eyes absent homolog 2
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2021-07-02
Release date:2021-12-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structure-activity relationship studies of allosteric inhibitors of EYA2 tyrosine phosphatase.
Protein Sci., 31, 2022
5ZJT
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BU of 5zjt by Molmil
Structure of AbdB/Exd complex bound to a 'Black14' DNA sequence
Descriptor: DNA (5'-D(*GP*CP*AP*TP*GP*AP*TP*AP*AP*AP*TP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*AP*TP*TP*TP*AP*TP*CP*AP*TP*GP*C)-3'), Homeobox protein abdominal-B, ...
Authors:Zeiske, T, Baburajendran, N, Kaczynska, A, Mann, R, Honig, B, Shapiro, L, Palmer, A.G.
Deposit date:2018-03-22
Release date:2018-08-29
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Intrinsic DNA Shape Accounts for Affinity Differences between Hox-Cofactor Binding Sites.
Cell Rep, 24, 2018
5ZJR
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BU of 5zjr by Molmil
Structure of AbdB/Exd complex bound to a 'Magenta14' DNA sequence
Descriptor: DNA (5'-D(*GP*TP*CP*GP*TP*AP*AP*AP*TP*CP*AP*TP*GP*C)-3'), DNA (5'-D(P*GP*CP*AP*TP*GP*AP*TP*TP*TP*AP*CP*GP*AP*C)-3'), Homeobox protein abdominal-B, ...
Authors:Zeiske, T, Baburajendran, N, Kaczynska, A, Mann, R, Honig, B, Shapiro, L, Palmer, A.G.
Deposit date:2018-03-22
Release date:2018-08-29
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (3.03 Å)
Cite:Intrinsic DNA Shape Accounts for Affinity Differences between Hox-Cofactor Binding Sites.
Cell Rep, 24, 2018
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

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