7AW2
 
 | | 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: | 2024-05-01 | | 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
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7AW4
 | | 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: | 2024-05-01 | | 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
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7AW0
 | | 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: | 2024-05-01 | | 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
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7AW1
 | | 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: | 2024-05-01 | | 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
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3B6Z
 | | Lovastatin polyketide enoyl reductase (LovC) complexed with 2'-phosphoadenosyl isomer of crotonoyl-CoA | | Descriptor: | Enoyl reductase, GLYCEROL, S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl}(2E)-but-2-enethioate | | Authors: | Ames, B.D, Smith, P.T, Ma, S.M, Wong, E.W, Xie, X, Vederas, J.C, Tang, Y, Tsai, S.-C. | | Deposit date: | 2007-10-29 | | Release date: | 2008-09-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structure and biochemical studies of the trans-acting polyketide enoyl reductase LovC from lovastatin biosynthesis.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3TUT
 | | Crystal structure of RtcA.ATP binary complex | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ... | | Authors: | Chakravarty, A.K, Smith, P, Shuman, S. | | Deposit date: | 2011-09-18 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structures of RNA 3'-phosphate cyclase bound to ATP reveal the mechanism of nucleotidyl transfer and metal-assisted catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3VD8
 | | Crystal structure of human AIM2 PYD domain with MBP fusion | | Descriptor: | 1,2-ETHANEDIOL, Maltose-binding periplasmic protein, Interferon-inducible protein AIM2, ... | | Authors: | Jin, T.C, Perry, A, Smith, P, Xiao, T.S. | | Deposit date: | 2012-01-04 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.0685 Å) | | Cite: | Structure of the Absent in Melanoma 2 (AIM2) Pyrin Domain Provides Insights into the Mechanisms of AIM2 Autoinhibition and Inflammasome Assembly.
J.Biol.Chem., 288, 2013
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3TA5
 | | 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
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3TA7
 | | 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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3TV1
 | | Crystal structure of RtcA.AMP product complex | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, CHLORIDE ION, ... | | Authors: | Chakravarty, A.K, Smith, P, Shuman, S. | | Deposit date: | 2011-09-19 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of RNA 3'-phosphate cyclase bound to ATP reveal the mechanism of nucleotidyl transfer and metal-assisted catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3TW3
 | | Crystal structure of RtcA.ATP.Co ternary complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, COBALT (II) ION, RNA 3'-terminal phosphate cyclase, ... | | Authors: | Chakravarty, A.K, Smith, P, Shuman, S. | | Deposit date: | 2011-09-21 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of RNA 3'-phosphate cyclase bound to ATP reveal the mechanism of nucleotidyl transfer and metal-assisted catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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5VND
 | | Crystal structure of FGFR1-Y563C (FGFR4 surrogate) covalently bound to H3B-6527 | | Descriptor: | 1,2-ETHANEDIOL, Fibroblast growth factor receptor 1, N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide, ... | | Authors: | Tsai, J.H.C, Reynolds, D, Fekkes, P, Smith, P, Larsen, N.A. | | Deposit date: | 2017-04-30 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | H3B-6527 Is a Potent and Selective Inhibitor of FGFR4 in FGF19-Driven Hepatocellular Carcinoma.
Cancer Res., 77, 2017
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4LQC
 | | The crystal structures of the Brucella protein TcpB and the TLR adaptor protein TIRAP show structural differences in microbial TIR mimicry. | | Descriptor: | TcpB | | Authors: | Snyder, G.A, Smith, P, Fresquez, T, Cirl, C, Jiang, J, Snyder, N, Luchetti, T, Miethke, T, Xiao, T.S. | | Deposit date: | 2013-07-17 | | Release date: | 2013-12-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of the Toll/Interleukin-1 receptor (TIR) domains from the Brucella protein TcpB and host adaptor TIRAP reveal mechanisms of molecular mimicry.
J.Biol.Chem., 289, 2014
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3TUX
 | | Crystal structure of RtcA.ATP.Mn ternary complex | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ... | | Authors: | Chakravarty, A.K, Smith, P, Shuman, S. | | Deposit date: | 2011-09-19 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structures of RNA 3'-phosphate cyclase bound to ATP reveal the mechanism of nucleotidyl transfer and metal-assisted catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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4LQD
 | | The crystal structures of the Brucella protein TcpB and the TLR adaptor protein TIRAP show structural differences in microbial TIR mimicry | | Descriptor: | GLYCEROL, Toll/interleukin-1 receptor domain-containing adapter protein | | Authors: | Snyder, G.A, Smith, P, Jiang, J, Xiao, T.S. | | Deposit date: | 2013-07-17 | | Release date: | 2013-12-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.451 Å) | | Cite: | Crystal structures of the Toll/Interleukin-1 receptor (TIR) domains from the Brucella protein TcpB and host adaptor TIRAP reveal mechanisms of molecular mimicry.
J.Biol.Chem., 289, 2014
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7LS2
 | | 80S ribosome from mouse bound to eEF2 (Class I) | | Descriptor: | 18S rRNA, 28S rRNA, 40S ribosomal protein S10, ... | | Authors: | Loerch, S, Smith, P.R, Kunder, N, Stanowick, A.D, Lou, T.-F, Campbell, Z.T. | | Deposit date: | 2021-02-17 | | Release date: | 2021-11-03 | | Last modified: | 2021-12-08 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Functionally distinct roles for eEF2K in the control of ribosome availability and p-body abundance.
Nat Commun, 12, 2021
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4QM6
 | | 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
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4GP7
 | | Polynucleotide kinase | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CITRIC ACID, MAGNESIUM ION, ... | | Authors: | Wang, L.K, Das, U, Smith, P, Shuman, S. | | Deposit date: | 2012-08-20 | | Release date: | 2012-11-14 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and mechanism of the polynucleotide kinase component of the bacterial Pnkp-Hen1 RNA repair system.
Rna, 18, 2012
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4GP6
 | | Polynucleotide kinase | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Metallophosphoesterase | | Authors: | Wang, L.K, Das, U, Smith, P, Shuman, S. | | Deposit date: | 2012-08-20 | | Release date: | 2012-11-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure and mechanism of the polynucleotide kinase component of the bacterial Pnkp-Hen1 RNA repair system.
Rna, 18, 2012
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4O87
 | | Crystal structure of a N-tagged Nuclease | | Descriptor: | CITRIC ACID, N-tagged Nuclease, SULFATE ION | | Authors: | Chakravarty, A.K, Smith, P, Shuman, S. | | Deposit date: | 2013-12-26 | | Release date: | 2014-10-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure, mechanism, and specificity of a eukaryal tRNA restriction enzyme involved in self-nonself discrimination.
Cell Rep, 7, 2014
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4QM7
 | | 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: | 2024-10-30 | | 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
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4O88
 | | Crystal structure of a C-tagged Nuclease | | Descriptor: | CHLORIDE ION, N-tagged Nuclease, SULFATE ION | | Authors: | Chakravarty, A.K, Smith, P, Shuman, S. | | Deposit date: | 2013-12-26 | | Release date: | 2014-10-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure, mechanism, and specificity of a eukaryal tRNA restriction enzyme involved in self-nonself discrimination.
Cell Rep, 7, 2014
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3BB8
 | | 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
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3BCX
 | | 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
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1IY9
 | | Crystal structure of spermidine synthase | | Descriptor: | Spermidine synthase | | Authors: | Tan, A.Y, Smith, P.C, Shen, J, Xiao, R, Acton, T, Rost, B, Montelione, G, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2002-07-26 | | Release date: | 2002-10-30 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of spermidine synthase
To be Published
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