1SZD
 
 | | Structural basis for nicotinamide cleavage and ADP-ribose transfer by NAD+-dependent Sir2 histone/protein deacetylases | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Zhao, K, Harshaw, R, Chai, X, Marmorstein, R. | | Deposit date: | 2004-04-05 | | Release date: | 2004-06-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis for nicotinamide cleavage and ADP-ribose transfer by NAD(+)-dependent Sir2 histone/protein deacetylases.
Proc.Natl.Acad.Sci.Usa, 101, 2004
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1SZC
 | | Structural basis for nicotinamide cleavage and ADP-ribose transfer by NAD+-dependent Sir2 histone/protein deacetylases | | Descriptor: | CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Zhao, K, Harshaw, R, Chai, X, Marmorstein, R. | | Deposit date: | 2004-04-05 | | Release date: | 2004-06-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis for nicotinamide cleavage and ADP-ribose transfer by NAD(+)-dependent Sir2 histone/protein deacetylases.
Proc.Natl.Acad.Sci.Usa, 101, 2004
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1Q1A
 | | Structure of the yeast Hst2 protein deacetylase in ternary complex with 2'-O-acetyl ADP ribose and histone peptide | | Descriptor: | 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE, HST2 protein, Histone H4, ... | | Authors: | Zhao, K, Chai, X, Marmorstein, R. | | Deposit date: | 2003-07-18 | | Release date: | 2003-11-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of the yeast Hst2 protein deacetylase in ternary complex with 2'-O-Acetyl ADP ribose and histone peptide.
Structure, 11, 2003
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1Q17
 | | Structure of the yeast Hst2 protein deacetylase in ternary complex with 2'-O-acetyl ADP ribose and histone peptide | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, CHLORIDE ION, HST2 protein, ... | | Authors: | Zhao, K, Chai, X, Marmorstein, R. | | Deposit date: | 2003-07-18 | | Release date: | 2003-11-18 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of the Yeast Hst2 Protein Deacetylase in Ternary Complex with 2'-O-Acetyl
ADP Ribose and Histone Peptide.
Structure, 11, 2003
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1S5P
 | | Structure and substrate binding properties of cobB, a Sir2 homolog protein deacetylase from Eschericia coli. | | Descriptor: | HISTONE H4 (RESIDUES 12-19), NAD-dependent deacetylase, ZINC ION | | Authors: | Zhao, K, Chai, X, Marmorstein, R. | | Deposit date: | 2004-01-21 | | Release date: | 2004-03-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure and Substrate Binding Properties of cobB, a Sir2 Homolog Protein Deacetylase from Eschericia coli.
J.Mol.Biol., 337, 2004
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1HU8
 | | CRYSTAL STRUCTURE OF THE MOUSE P53 CORE DNA-BINDING DOMAIN AT 2.7A RESOLUTION | | Descriptor: | CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Zhao, K, Chai, X, Johnston, K, Clements, A, Marmorstein, R. | | Deposit date: | 2001-01-04 | | Release date: | 2001-07-04 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of the mouse p53 core DNA-binding domain at 2.7 A resolution.
J.Biol.Chem., 276, 2001
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1MX4
 | | Structure of p18INK4c (F82Q) | | Descriptor: | Cyclin-dependent kinase 6 inhibitor | | Authors: | Marmorstein, R, Venkataramani, R.N, MacLachlan, T.K, Chai, X, El-Deiry, W.S. | | Deposit date: | 2002-10-01 | | Release date: | 2002-10-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of p18INK4c proteins with increased thermodynamic stability and cell cycle inhibitory activity
J.Biol.Chem., 277, 2002
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1MX2
 | | Structure of F71N mutant of p18INK4c | | Descriptor: | Cyclin-dependent kinase 6 inhibitor | | Authors: | Marmorstein, R, Venkataramani, R.N, MacLachlan, T.K, Chai, X, El-Deiery, W.S. | | Deposit date: | 2002-10-01 | | Release date: | 2002-10-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based design of p18INK4c proteins with increased thermodynamic stability and cell cycle inhibitory activity
J.Biol.Chem., 277, 2002
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1MX6
 | | Structure of p18INK4c (F92N) | | Descriptor: | Cyclin-dependent kinase 6 inhibitor | | Authors: | Marmorstein, R, Venkataramani, R.N, MacLachlan, T.K, Chai, X, El-Deiry, W.S. | | Deposit date: | 2002-10-01 | | Release date: | 2002-10-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of p18INK4c proteins with increased thermodynamic stability and cell cycle inhibitory activity
J.Biol.Chem., 277, 2002
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1NFJ
 | | Structure of a Sir2 substrate, alba, reveals a mechanism for deactylation-induced enhancement of DNA-binding | | Descriptor: | conserved hypothetical protein AF1956 | | Authors: | Zhao, K, Chai, X, Marmorstein, R. | | Deposit date: | 2002-12-15 | | Release date: | 2003-08-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a Sir2 substrate, alba, reveals a mechanism for deacetylation-induced enhancement of DNA-binding
J.Biol.Chem., 278, 2003
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1NFH
 | | Structure of a Sir2 substrate, alba, reveals a mechanism for deactylation-induced enhancement of DNA-binding | | Descriptor: | conserved hypothetical protein AF1956 | | Authors: | Zhao, K, Chai, X, Marmorstein, R. | | Deposit date: | 2002-12-15 | | Release date: | 2003-08-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure of a Sir2 substrate, Alba, reveals a mechanism for deacetylation-induced enhancement of DNA-binding
J.Biol.Chem., 278, 2003
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1Q14
 | | Structure and autoregulation of the yeast Hst2 homolog of Sir2 | | Descriptor: | CHLORIDE ION, HST2 protein, ZINC ION | | Authors: | Zhao, K, Chai, X, Clements, A, Marmorstein, R. | | Deposit date: | 2003-07-18 | | Release date: | 2003-09-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and autoregulation of the Yeast Hst2 homolog of Sir2
Nat.Struct.Biol., 10, 2003
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2IOO
 | | Crystal structure of the mouse p53 core domain | | Descriptor: | Cellular tumor antigen p53, ZINC ION | | Authors: | Ho, W.C, Luo, C, Zhao, K, Chai, X, Fitzgerald, M.X, Marmorstein, R. | | Deposit date: | 2006-10-10 | | Release date: | 2006-12-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | High-resolution structure of the p53 core domain: implications for binding small-molecule stabilizing compounds.
Acta Crystallogr.,Sect.D, 62, 2006
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2IOI
 | | Crystal structure of the mouse p53 core domain at 1.55 A | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cellular tumor antigen p53, ZINC ION | | Authors: | Ho, W.C, Luo, C, Zhao, K, Chai, X, Fitzgerald, M.X, Marmorstein, R. | | Deposit date: | 2006-10-10 | | Release date: | 2006-12-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | High-resolution structure of the p53 core domain: implications for binding small-molecule stabilizing compounds.
Acta Crystallogr.,Sect.D, 62, 2006
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2IOM
 | | Mouse p53 core domain soaked with 2-propanol | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cellular tumor antigen p53, ISOPROPYL ALCOHOL, ... | | Authors: | Ho, W.C, Luo, C, Zhao, K, Chai, X, Fitzgerald, M.X, Marmorstein, R. | | Deposit date: | 2006-10-10 | | Release date: | 2006-12-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | High-resolution structure of the p53 core domain: implications for binding small-molecule stabilizing compounds.
ACTA CRYSTALLOGR.,SECT.D, 62, 2006
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8E5M
 | | Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 6 | | Descriptor: | 1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L, Gathiaka, S. | | Deposit date: | 2022-08-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods.
Bioorg.Med.Chem.Lett., 84, 2023
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8E5N
 | | Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 10 | | Descriptor: | 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L, Gathiaka, S. | | Deposit date: | 2022-08-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.538 Å) | | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods.
Bioorg.Med.Chem.Lett., 84, 2023
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1ZYJ
 | | Human P38 MAP Kinase in Complex with Inhibitor 1a | | Descriptor: | 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Karpusas, M, Michelotti, E.L, Springman, E.B. | | Deposit date: | 2005-06-10 | | Release date: | 2005-11-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Two classes of p38alpha MAP kinase inhibitors having a common diphenylether core but exhibiting divergent binding modes.
Bioorg.Med.Chem.Lett., 15, 2005
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1ZZ2
 | | Two Classes of p38alpha MAP Kinase Inhibitors Having a Common Diphenylether Core but Exhibiting Divergent Binding Modes | | Descriptor: | Mitogen-activated protein kinase 14, N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE, octyl beta-D-glucopyranoside | | Authors: | Michelotti, E.L, Moffett, K.K, Springman, E.B, Karpusas, M. | | Deposit date: | 2005-06-13 | | Release date: | 2005-10-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Two classes of p38alpha MAP kinase inhibitors having a common diphenylether core but exhibiting divergent binding modes.
Bioorg.Med.Chem.Lett., 15, 2005
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3P7A
 | | p38 inhibitor-bound | | Descriptor: | 1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Moffett, K.K, Namboodiri, H. | | Deposit date: | 2010-10-12 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
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3P7B
 | | p38 inhibitor-bound | | Descriptor: | 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Moffett, K.K, Namboodiri, H. | | Deposit date: | 2010-10-12 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
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3P79
 | | P38 inhibitor-bound | | Descriptor: | 1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Moffett, K.K, Namboodiri, H. | | Deposit date: | 2010-10-12 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
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3P78
 | | P38 inhibitor-bound | | Descriptor: | 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Moffett, K.K, Namboodiri, H. | | Deposit date: | 2010-10-12 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
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3P7C
 | | p38 inhibitor-bound | | Descriptor: | 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Moffett, K.K, Namboodiri, H. | | Deposit date: | 2010-10-12 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
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3P5K
 | | P38 inhibitor-bound | | Descriptor: | 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Namboodiri, H. | | Deposit date: | 2010-10-08 | | Release date: | 2011-11-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
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