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3TY5
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BU of 3ty5 by Molmil
Crystal Structure of C. thermocellum PNKP Ligase domain in complex with ATP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Polynucleotide 2',3'-cyclic phosphate phosphodiesterase / polynucleotide 5'-hydroxyl-kinase / polynucleotide 3'-phosphatase, ...
Authors:Smith, P, Wang, L, Shuman, S.
Deposit date:2011-09-23
Release date:2012-01-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The adenylyltransferase domain of bacterial Pnkp defines a unique RNA ligase family.
Proc.Natl.Acad.Sci.USA, 109, 2012
3TY9
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BU of 3ty9 by Molmil
Crystal Structure of C. Thermocellum PNKP Ligase Domain AMP-Adenylate
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, ...
Authors:Smith, P, Wang, L, Shuman, S.
Deposit date:2011-09-24
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.12 Å)
Cite:The adenylyltransferase domain of bacterial Pnkp defines a unique RNA ligase family.
Proc.Natl.Acad.Sci.USA, 109, 2012
3TY8
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BU of 3ty8 by Molmil
Crystal Structure of C. Thermocellum PNKP Ligase Domain Apo Form
Descriptor: D(-)-TARTARIC ACID, GLYCEROL, Polynucleotide 2',3'-cyclic phosphate phosphodiesterase / polynucleotide 5'-hydroxyl-kinase / polynucleotide 3'-phosphatase
Authors:Smith, P, Wang, L, Shuman, S.
Deposit date:2011-09-23
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The adenylyltransferase domain of bacterial Pnkp defines a unique RNA ligase family.
Proc.Natl.Acad.Sci.USA, 109, 2012
3HF1
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BU of 3hf1 by Molmil
Crystal structure of human p53R2
Descriptor: FE (III) ION, Ribonucleoside-diphosphate reductase subunit M2 B, SULFATE ION
Authors:Smith, P, Zhou, B, Yuan, Y.-C, Su, L, Tsai, S.-C, Yen, Y.
Deposit date:2009-05-10
Release date:2009-10-13
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:2.6 A X-ray crystal structure of human p53R2, a p53-inducible ribonucleotide reductase .
Biochemistry, 48, 2009
3P43
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BU of 3p43 by Molmil
Structure and Activities of Archaeal Members of the LigD 3' Phosphoesterase DNA Repair Enzyme Superfamily
Descriptor: CHLORIDE ION, MANGANESE (II) ION, PHOSPHATE ION, ...
Authors:Smith, P, Nair, P.A, Das, U, Shuman, S.
Deposit date:2010-10-05
Release date:2011-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structures and activities of archaeal members of the LigD 3'-phosphoesterase DNA repair enzyme superfamily.
Nucleic Acids Res., 39, 2011
3P4H
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BU of 3p4h by Molmil
Structures of archaeal members of the LigD 3'-phosphoesterase DNA repair enzyme superfamily
Descriptor: ATP-dependent DNA ligase, N-terminal domain protein, DI(HYDROXYETHYL)ETHER, ...
Authors:Smith, P, Nair, P.A, Das, U, Zhu, H, Shuman, S.
Deposit date:2010-10-06
Release date:2011-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Structures and activities of archaeal members of the LigD 3'-phosphoesterase DNA repair enzyme superfamily.
Nucleic Acids Res., 39, 2011
6S54
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BU of 6s54 by Molmil
Transaminase from Pseudomonas fluorescens
Descriptor: Aspartate aminotransferase family protein, GLYCEROL, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Smith, P, Roura Padrosa, D, Lopez-Gallego, F, Paradisi, F, Dreveny, I.
Deposit date:2019-06-30
Release date:2019-11-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Enhancing PLP-Binding Capacity of Class-III omega-Transaminase by Single Residue Substitution.
Front Bioeng Biotechnol, 7, 2019
3BB8
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BU of 3bb8 by Molmil
E1 Dehydrase H220K Mutant
Descriptor: BENZAMIDINE, CDP-4-keto-6-deoxy-D-glucose-3-dehydrase, PYRIDOXAL-5'-PHOSPHATE
Authors:Tsai, S.-C, Smith, P.
Deposit date:2007-11-09
Release date:2008-09-16
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:E1 Dehydrase H220K Mutant
To be Published
3BGY
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BU of 3bgy by Molmil
Triclinic structure of Mimivirus Capping Enzyme Triphosphatase at 1.65 A
Descriptor: ACETATE ION, Polynucleotide 5'-triphosphatase
Authors:Smith, P, Bennaroch, D, Shuman, S.
Deposit date:2007-11-27
Release date:2008-04-01
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Triclinic structure of Mimivirus Capping Enzyme Triphosphatase at 1.65 A
To be Published
3BCX
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BU of 3bcx by Molmil
E1 Dehydrase
Descriptor: BENZAMIDINE, CDP-6-deoxy-L-threo-D-glycero-4-hexulose-3-dehydrase, FE (III) ION
Authors:Tsai, S.-C, Smith, P.
Deposit date:2007-11-13
Release date:2007-11-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:E1 Dehydrase.
To be Published
4W7S
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BU of 4w7s by Molmil
Crystal structure of the yeast DEAD-box splicing factor Prp28 at 2.54 Angstroms resolution
Descriptor: GLYCEROL, HEXAETHYLENE GLYCOL, MAGNESIUM ION, ...
Authors:Jacewicz, A, Smith, P, Schwer, B, Shuman, S.
Deposit date:2014-08-22
Release date:2014-10-29
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.542 Å)
Cite:Crystal structure, mutational analysis and RNA-dependent ATPase activity of the yeast DEAD-box pre-mRNA splicing factor Prp28.
Nucleic Acids Res., 42, 2014
4WAN
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BU of 4wan by Molmil
Crystal structure of Msl5 protein in complex with RNA at 1.8 A
Descriptor: ACETATE ION, Branchpoint-bridging protein, GLYCEROL, ...
Authors:Jacewicz, A, Smith, P, Chico, L, Schwer, B, Shuman, S.
Deposit date:2014-08-29
Release date:2014-12-17
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural basis for recognition of intron branchpoint RNA by yeast Msl5 and selective effects of interfacial mutations on splicing of yeast pre-mRNAs.
Rna, 21, 2015
4WAL
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BU of 4wal by Molmil
Crystal structure of selenomethionine Msl5 protein in complex with RNA at 2.2 A
Descriptor: Branchpoint-bridging protein, CHLORIDE ION, GLYCEROL, ...
Authors:Jacewicz, A, Smith, P, Chico, L, Schwer, B, Shuman, S.
Deposit date:2014-08-29
Release date:2014-12-17
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis for recognition of intron branchpoint RNA by yeast Msl5 and selective effects of interfacial mutations on splicing of yeast pre-mRNAs.
Rna, 21, 2015
4QM7
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BU of 4qm7 by Molmil
Structure of bacterial polynucleotide kinase bound to GTP and pDNA
Descriptor: DNA, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Das, U, Wang, L.K, Smith, P, Shuman, S.
Deposit date:2014-06-15
Release date:2014-10-08
Last modified:2015-02-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structures of bacterial polynucleotide kinase in a michaelis complex with nucleoside triphosphate (NTP)-Mg2+ and 5'-OH RNA and a mixed substrate-product complex with NTP-Mg2+ and a 5'-phosphorylated oligonucleotide.
J.Bacteriol., 196, 2014
4QM6
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BU of 4qm6 by Molmil
Structure of bacterial polynucleotide kinase bound to GTP and RNA
Descriptor: GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Metallophosphoesterase, ...
Authors:Das, U, Wang, L.K, Smith, P, Shuman, S.
Deposit date:2014-06-15
Release date:2014-10-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structures of bacterial polynucleotide kinase in a michaelis complex with nucleoside triphosphate (NTP)-Mg2+ and 5'-OH RNA and a mixed substrate-product complex with NTP-Mg2+ and a 5'-phosphorylated oligonucleotide.
J.Bacteriol., 196, 2014
7AVY
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BU of 7avy by Molmil
MerTK kinase domain in complex with quinazoline-based inhbitor
Descriptor: N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine, SULFATE ION, Tyrosine-protein kinase Mer
Authors:Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2021-04-07
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AVX
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BU of 7avx by Molmil
MerTK kinase domain in complex with NPS-1034
Descriptor: 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide, Tyrosine-protein kinase Mer
Authors:Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2021-04-07
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW2
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BU of 7aw2 by Molmil
MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library
Descriptor: 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine, Tyrosine-protein kinase Mer
Authors:Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2021-04-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW4
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BU of 7aw4 by Molmil
MerTK kinase domain with type 3 inhibitor from a DNA-encoded library
Descriptor: 1,2-ETHANEDIOL, 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide, CHLORIDE ION, ...
Authors:Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2021-04-07
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AVZ
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BU of 7avz by Molmil
MerTK kinase domain in complex with a bisaminopyrimidine inhibitor
Descriptor: (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase Mer
Authors:Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2021-04-07
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW3
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BU of 7aw3 by Molmil
MerTK kinase domain with type 1 inhibitor from a DNA-encoded library
Descriptor: 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer
Authors:Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2021-04-07
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW0
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BU of 7aw0 by Molmil
MerTK kinase domain in complex with purine inhibitor
Descriptor: 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine, Tyrosine-protein kinase Mer
Authors:Schimpl, M, Nissink, J.W.M, Blackett, C, Clarke, M, Disch, J, Goldberg, K, Guilinger, J, Hennessy, E.J, Jetson, R, Ginkunja, D, Hardaker, E, Keefe, A, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S, Zhang, Y.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2021-04-07
Method:X-RAY DIFFRACTION (1.893 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW1
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BU of 7aw1 by Molmil
MerTK kinase domain in complex with a type 2 inhibitor
Descriptor: N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer
Authors:Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2021-04-07
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
3TA5
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BU of 3ta5 by Molmil
Cobalt bound structure of an archaeal member of the LigD 3'-phosphoesterase DNA repair enzyme family
Descriptor: ATP-dependent DNA ligase, N-terminal domain protein, COBALT (II) ION, ...
Authors:Das, U, Smith, P, Shuman, S.
Deposit date:2011-08-03
Release date:2011-10-12
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Structural insights to the metal specificity of an archaeal member of the LigD 3'-phosphoesterase DNA repair enzyme family.
Nucleic Acids Res., 40, 2012
3TA7
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BU of 3ta7 by Molmil
Zinc bound structure of an archaeal member of the LigD 3'-phosphoesterase DNA repair enzyme family
Descriptor: ATP-dependent DNA ligase, N-terminal domain protein, DI(HYDROXYETHYL)ETHER, ...
Authors:Das, U, Smith, P, Shuman, S.
Deposit date:2011-08-03
Release date:2011-10-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Structural insights to the metal specificity of an archaeal member of the LigD 3'-phosphoesterase DNA repair enzyme family.
Nucleic Acids Res., 40, 2012

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