2ORZ
 
 | | Structural Basis for Ligand Binding and Heparin Mediated Activation of Neuropilin | | Descriptor: | Neuropilin-1, Tuftsin | | Authors: | Vander Kooi, C.W, Jusino, M.A, Perman, B, Neau, D.B, Bellamy, H.D, Leahy, D.J. | | Deposit date: | 2007-02-05 | | Release date: | 2007-04-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural basis for ligand and heparin binding to neuropilin B domains.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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2OYT
 | | Crystal Structure of UNG2/DNA(TM) | | Descriptor: | DNA strand1, DNA strand2, Uracil-DNA glycosylase | | Authors: | Bianchet, M.A, Krosky, D.J, Stivers, J.T, Amzel, L.M. | | Deposit date: | 2007-02-22 | | Release date: | 2007-10-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Enzymatic capture of an extrahelical thymine in the search for uracil in DNA.
Nature, 449, 2007
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2L7F
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2LPM
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2LD6
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2LEY
 | | Solution structure of (R7G)-Crp4 | | Descriptor: | Alpha-defensin 4 | | Authors: | Rosengren, K, Andersson, H.S, Haugaard-Kedstrom, L.M, Bengtsson, E, Daly, N.L, Figueredo, S.M, Qu, X, Craik, D.J, Ouellette, A.J. | | Deposit date: | 2011-06-26 | | Release date: | 2012-05-16 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | The alpha-defensin salt-bridge induces backbone stability to facilitate folding and confer proteolytic resistance.
Amino Acids, 43, 2012
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2LHT
 | | Solution structure of Venturia inaequalis cellophane-induced 1 protein (ViCin1) domains 1 and 2 | | Descriptor: | Cellophane-induced protein 1 | | Authors: | Mesarich, C.H, Schmitz, M, Tremouilhac, P, Greenwood, D.R, Mcgillivray, D.J, Templeton, M.D, Dingley, A.J. | | Deposit date: | 2011-08-16 | | Release date: | 2012-07-18 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structure, dynamics and domain organization of the repeat protein Cin1 from the apple scab fungus.
Biochim.Biophys.Acta, 1824, 2012
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2PF5
 | | Crystal Structure of the Human TSG-6 Link Module | | Descriptor: | NONAETHYLENE GLYCOL, SULFATE ION, Tumor necrosis factor-inducible protein TSG-6 | | Authors: | Higman, V.A, Mahoney, D.J, Noble, M.E.M, Day, A.J. | | Deposit date: | 2007-04-04 | | Release date: | 2007-06-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Plasticity of the TSG-6 HA-binding loop and mobility in the TSG-6-HA complex revealed by NMR and X-ray crystallography
J.Mol.Biol., 371, 2007
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2P83
 | | Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 | | Descriptor: | Beta-secretase 1, N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE, PHOSPHATE ION | | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | | Deposit date: | 2007-03-21 | | Release date: | 2007-06-19 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1.
Bioorg.Med.Chem.Lett., 17, 2007
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2P0B
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2P8X
 | | Fitted structure of ADPR-eEF2 in the 80S:ADPR-eEF2:GDPNP cryo-EM reconstruction | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Elongation factor 2, Elongation factor Tu-B, ... | | Authors: | Taylor, D.J, Nilsson, J, Merrill, A.R, Andersen, G.R, Nissen, P, Frank, J. | | Deposit date: | 2007-03-23 | | Release date: | 2007-05-08 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (9.7 Å) | | Cite: | Structures of modified eEF2.80S ribosome complexes reveal the role of GTP hydrolysis in translocation.
Embo J., 26, 2007
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2P8Y
 | | Fitted structure of ADPR-eEF2 in the 80S:ADPR-eEF2:GDP:sordarin cryo-EM reconstruction | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Elongation factor 2, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Taylor, D.J, Nilsson, J, Merrill, A.R, Andersen, G.R, Nissen, P, Frank, J. | | Deposit date: | 2007-03-23 | | Release date: | 2007-05-08 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (11.7 Å) | | Cite: | Structures of modified eEF2.80S ribosome complexes reveal the role of GTP hydrolysis in translocation.
Embo J., 26, 2007
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2Z1H
 | | Crystal structure of E.coli RNase HI surface charged mutant(Q4R/T92K/Q105K/Q113R/Q115K/N143K/T145K) | | Descriptor: | Ribonuclease HI | | Authors: | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | | Deposit date: | 2007-05-08 | | Release date: | 2007-11-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Protein Thermostabilization Requires a Fine-tuned Placement of Surface-charged Residues
J.Biochem.(Tokyo), 142, 2007
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2Z1G
 | | Crystal structure of E.coli RNase HI surface charged mutant(Q4R/T40E/Q72H/Q76K/Q80E/T92K/Q105K) | | Descriptor: | Ribonuclease HI | | Authors: | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | | Deposit date: | 2007-05-08 | | Release date: | 2007-11-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Protein Thermostabilization Requires a Fine-tuned Placement of Surface-charged Residues
J.Biochem.(Tokyo), 142, 2007
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2Z1I
 | | Crystal structure of E.coli RNase HI surface charged mutant(Q4R/T40E/Q72H/Q76K/Q80E/T92K/Q105K/Q113R/Q115K) | | Descriptor: | Ribonuclease HI | | Authors: | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | | Deposit date: | 2007-05-08 | | Release date: | 2007-11-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Protein Thermostabilization Requires a Fine-tuned Placement of Surface-charged Residues
J.Biochem.(Tokyo), 142, 2007
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2Z1J
 | | Crystal structure of E.coli RNase HI surface charged mutant(Q4R/T40E/Q72H/Q76K/Q80E/T92K/Q105K/Q113R/Q115K/N143K/T145K) | | Descriptor: | Ribonuclease HI | | Authors: | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | | Deposit date: | 2007-05-08 | | Release date: | 2007-11-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Protein Thermostabilization Requires a Fine-tuned Placement of Surface-charged Residues
J.Biochem.(Tokyo), 142, 2007
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5KNJ
 | | Pseudokinase Domain of MLKL bound to Compound 1. | | Descriptor: | 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea, Mixed lineage kinase domain-like protein | | Authors: | Marcotte, D.J. | | Deposit date: | 2016-06-28 | | Release date: | 2016-11-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Plos One, 11, 2016
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5E9Z
 | | Cytochrome P450 BM3 mutant M11 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Bifunctional cytochrome P450/NADPH--P450 reductase, FE (II) ION, ... | | Authors: | Capoferri, L, Leth, R, ter Haar, E, Mohanty, A.K, Grootenhuis, D.J, Vottero, E, Commandeur, J.N.M, Vermeulen, N.P.E, Jorgensen, F.S, Olsen, L, Geerke, D.P. | | Deposit date: | 2015-10-15 | | Release date: | 2016-01-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Insights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculations.
Proteins, 84, 2016
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6NZM
 | | Brutons tyrosine kinase in complex with compound 50. | | Descriptor: | 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK | | Authors: | Marcotte, D.J. | | Deposit date: | 2019-02-14 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens.
Bioorg.Med.Chem., 27, 2019
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3U2Q
 | | EF-Tu (Escherichia coli) in complex with NVP-LFF571 | | Descriptor: | Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Palestrant, D.J. | | Deposit date: | 2011-10-04 | | Release date: | 2012-05-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of LFF571: an investigational agent for Clostridium difficile infection.
J.Med.Chem., 55, 2012
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3U6B
 | | 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
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7KTQ
 | | Nucleosome from a dimeric PRC2 bound to a nucleosome | | Descriptor: | 601 DNA (167-MER), Histone H2A, Histone H2B, ... | | Authors: | Grau, D.J, Armache, K.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-02-03 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structures of monomeric and dimeric PRC2:EZH1 reveal flexible modules involved in chromatin compaction.
Nat Commun, 12, 2021
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8FLH
 | | Bruton's tyrosine kinase in complex with an orthosteric inhibitor | | Descriptor: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2022-12-21 | | Release date: | 2023-03-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model.
Bioorg.Med.Chem.Lett., 80, 2023
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8FLG
 | | Bruton's tyrosine kinase in complex with an orthosteric inhibitor | | Descriptor: | DIMETHYL SULFOXIDE, N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2022-12-21 | | Release date: | 2023-03-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model.
Bioorg.Med.Chem.Lett., 80, 2023
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8FLV
 | | Bruton's tyrosine kinase in complex with compound 34 | | Descriptor: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model.
Bioorg.Med.Chem.Lett., 80, 2023
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