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5JBQ
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BU of 5jbq by Molmil
EF-TU (ESCHERICHIA COLI) IN COMPLEX WITH THIOMURACIN ANALOG
Descriptor: Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Palestrant, D, Stams, T.
Deposit date:2016-04-13
Release date:2016-07-13
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.006 Å)
Cite:Antibacterial and Solubility Optimization of Thiomuracin A.
J.Med.Chem., 59, 2016
3R00
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BU of 3r00 by Molmil
The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors
Descriptor: 5-bromo-1-benzofuran-2-carboxylic acid, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase pim-1
Authors:Liu, J.
Deposit date:2011-03-07
Release date:2011-05-11
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3R01
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BU of 3r01 by Molmil
The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors
Descriptor: 5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase pim-1
Authors:Liu, J.
Deposit date:2011-03-07
Release date:2011-05-11
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
7USZ
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BU of 7usz by Molmil
Human DDAH-1, holo (Zn-bound) form
Descriptor: CHLORIDE ION, N(G),N(G)-dimethylarginine dimethylaminohydrolase 1, ZINC ION
Authors:Smith, C.A, Ghebre, Y.T.
Deposit date:2022-04-26
Release date:2022-05-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Esomeprazole covalently interacts with the cardiovascular enzyme dimethylarginine dimethylaminohydrolase: Insights into the cardiovascular risk of proton pump inhibitors.
Biochim Biophys Acta Gen Subj, 1866, 2022
7UT0
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BU of 7ut0 by Molmil
Human DDAH-1, apo form
Descriptor: 1,2-ETHANEDIOL, N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
Authors:Smith, C.A, Ghebre, Y.T.
Deposit date:2022-04-26
Release date:2022-05-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Esomeprazole covalently interacts with the cardiovascular enzyme dimethylarginine dimethylaminohydrolase: Insights into the cardiovascular risk of proton pump inhibitors.
Biochim Biophys Acta Gen Subj, 1866, 2022
5YNR
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BU of 5ynr by Molmil
Solution Structure of glia maturation factor from Caenorhabditis elegans
Descriptor: Glia Mutation factor
Authors:Maheshwari, D, Shukla, V.K, Kumar, D, Arora, A.
Deposit date:2017-10-25
Release date:2018-10-24
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Solution structure and dynamics of glia maturation factor from Caenorhabditis elegans
Biochim Biophys Acta Proteins Proteom, 1866, 2018
7AA9
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BU of 7aa9 by Molmil
Structure of SCOC pT13/pT15 LIR motif bound to GABARAPL1
Descriptor: Gamma-aminobutyric acid receptor-associated protein-like 1, pT13/PT15 SCOC LIR
Authors:Lee, R, Mouilleron, S, Wirth, M, Zhang, W, O Reilly, N, Dhira, J, Tooze, S.
Deposit date:2020-09-03
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Phosphorylation of the LIR Domain of SCOC Modulates ATG8 Binding Affinity and Specificity.
J.Mol.Biol., 433, 2021
7AA8
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BU of 7aa8 by Molmil
Structure of SCOC LIR bound to GABARAP
Descriptor: Chimera made of SCOC (6-23) + linker (GS) + GABARAP,Gamma-aminobutyric acid receptor-associated protein
Authors:Lee, R, Mouilleron, S, Wirth, M, Zhang, W, O Reilly, N, Dhira, J, Tooze, S.
Deposit date:2020-09-03
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Phosphorylation of the LIR Domain of SCOC Modulates ATG8 Binding Affinity and Specificity.
J.Mol.Biol., 433, 2021
7AA7
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BU of 7aa7 by Molmil
Structure of SCOC pS12/pS18 LIR motif bound to GABARAPL1
Descriptor: Gamma-aminobutyric acid receptor-associated protein-like 1, pS12/pS18 SCOC LIR, sulfoacetic acid
Authors:Lee, R, Mouilleron, S, Wirth, M, Zhang, W, O Reilly, N, Dhira, J, Tooze, S.
Deposit date:2020-09-03
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Phosphorylation of the LIR Domain of SCOC Modulates ATG8 Binding Affinity and Specificity.
J.Mol.Biol., 433, 2021
3VC4
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BU of 3vc4 by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
Descriptor: (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione, IMIDAZOLE, Serine/threonine-protein kinase pim-1
Authors:Liu, J.
Deposit date:2012-01-03
Release date:2012-03-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBX
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BU of 3vbx by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
Descriptor: 6-bromo-4-hydroxy-2H-chromen-2-one, Serine/threonine-protein kinase pim-1
Authors:Liu, J.
Deposit date:2012-01-02
Release date:2012-03-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBT
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BU of 3vbt by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
Descriptor: 4-chloro-2-(1H-pyrazol-3-yl)phenol, Serine/threonine-protein kinase pim-1
Authors:Liu, J.
Deposit date:2012-01-02
Release date:2012-03-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBQ
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BU of 3vbq by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
Descriptor: (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione, Serine/threonine-protein kinase pim-1
Authors:Liu, J.
Deposit date:2012-01-02
Release date:2012-03-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBV
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BU of 3vbv by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
Descriptor: 8-hydroxyquinoline-2-carboxamide, Serine/threonine-protein kinase pim-1
Authors:Liu, J.
Deposit date:2012-01-02
Release date:2012-03-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBY
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BU of 3vby by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
Descriptor: IMIDAZOLE, Serine/threonine-protein kinase pim-1, furan-2-yl(1H-indol-3-yl)methanone
Authors:Liu, J.
Deposit date:2012-01-02
Release date:2012-03-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBW
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BU of 3vbw by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
Descriptor: 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile, Serine/threonine-protein kinase pim-1
Authors:Liu, J.
Deposit date:2012-01-02
Release date:2012-03-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
2MP4
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BU of 2mp4 by Molmil
Solution Structure of ADF like UNC-60A Protein of Caenorhabditis elegans
Descriptor: Actin-depolymerizing factor 1, isoforms a/b
Authors:Shukla, V, Yadav, R, Kabra, A, Kumar, D, Ono, S, Arora, A.
Deposit date:2014-05-11
Release date:2014-06-11
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:NMR Structure and Backbone dynamics of ADF like UNC-60A protein from Caenorhabditis elegans: its divergence from conventional ADF/cofilin
To be Published
6L4C
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BU of 6l4c by Molmil
Crystal structure of vicilin from Corylus avellana (Hazelnut)
Descriptor: 48-kDa glycoprotein, COPPER (II) ION
Authors:Shikhi, M, Salunke, D.M.
Deposit date:2019-10-16
Release date:2019-12-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.191 Å)
Cite:Comparative study of 7S globulin from Corylus avellana and Solanum lycopersicum revealed importance of salicylic acid and Cu-binding loop in modulating their function.
Biochem.Biophys.Res.Commun., 522, 2020
7N03
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BU of 7n03 by Molmil
Crystal structure of MTH1 in complex with compound 31
Descriptor: 4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION
Authors:Eron, S.J.
Deposit date:2021-05-24
Release date:2021-11-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Development of an AchillesTAG degradation system and its application to control CAR-T activity
Curr Res Chem Biol, 1, 2021
7N13
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BU of 7n13 by Molmil
Crystal structure of MTH1 in complex with compound 32
Descriptor: 4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION
Authors:Eron, S.J.
Deposit date:2021-05-26
Release date:2021-11-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Development of an AchillesTAG degradation system and its application to control CAR-T activity
Curr Res Chem Biol, 1, 2021
2MV2
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BU of 2mv2 by Molmil
Solution structure of Twinstar from Drosophila melanogastor
Descriptor: Cofilin/actin-depolymerizing factor homolog
Authors:Shukla, V.K, Maheshwari, D, Kumar, D, Arora, A.
Deposit date:2014-09-20
Release date:2015-09-23
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Solution structure and dynamics of Twinstar from Drosophila melanogastor
To be Published
1AXW
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BU of 1axw by Molmil
E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH METHOTREXATE (MTX) AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP)
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, METHOTREXATE, THYMIDYLATE SYNTHASE
Authors:Stout, T.J, Sage, C.R, Stroud, R.M.
Deposit date:1997-10-23
Release date:1998-10-28
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Thymidylate Synthase Inhibitors Using Flexible Docking and an Empirically Tuned Scoring Function
To be Published
3U6B
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BU of 3u6b by Molmil
Ef-tu (escherichia coli) in complex with nvp-ldi028
Descriptor: Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Palestrant, D.J.
Deposit date:2011-10-12
Release date:2012-02-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Antibacterial optimization of 4-aminothiazolyl analogues of the natural product GE2270 A: identification of the cycloalkylcarboxylic acids.
J.Med.Chem., 54, 2011
8SVI
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BU of 8svi by Molmil
Ubiquitin variant i53:Mutant L67H with 53BP1 Tudor domain
Descriptor: GLYCEROL, Tumor protein p53 binding protein 1, Ubiquitin Variant i53: Mutant L67H
Authors:Partridge, J.R, Holden, J.K, Wibowo, A.S, Mulichak, A.
Deposit date:2023-05-16
Release date:2024-03-27
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Functional screening in human HSPCs identifies optimized protein-based enhancers of Homology Directed Repair.
Nat Commun, 15, 2024
8SVJ
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BU of 8svj by Molmil
Ubiquitin variant i53: mutant VHH with 53BP1 Tudor domain
Descriptor: GLYCEROL, Tumor protein p53 binding protein 1, Ubiquitin varient i53 mutant VHH
Authors:Holden, J, Partridge, J.R, Wibowo, A.S, Mulichak, A.
Deposit date:2023-05-16
Release date:2024-03-27
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Functional screening in human HSPCs identifies optimized protein-based enhancers of Homology Directed Repair.
Nat Commun, 15, 2024

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PDB entries from 2024-09-18

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