PDB: 17019 resultsInfo pagesStatus searchChemie searchBIRD

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3T7S	Crystal structure of complex of SAM and BVU_3255, a methyltransferase from Bacteroides vulgatus ATCC 8482 Descriptor: Putative methyltransferase, S-ADENOSYLMETHIONINE Authors: Kumar, V, Sivaraman, J. Deposit date: 2011-07-31 Release date: 2011-10-12 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Structural characterization of BVU_3255, a methyltransferase from human intestine antibiotic resistant pathogen Bacteroides vulgatus J.Struct.Biol., 2011
3T7T	Crystal structure of complex of SAH and BVU_3255, a methyltransferase from Bacteroides vulgatus ATCC 8482 Descriptor: Putative methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE Authors: Kumar, V, Sivaraman, J. Deposit date: 2011-07-31 Release date: 2011-10-12 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Structural characterization of BVU_3255, a methyltransferase from human intestine antibiotic resistant pathogen Bacteroides vulgatus J.Struct.Biol., 2011
5HCV	Identification of Spirooxindole and Dibenzoxazepine Motifs as Potent Mineralocorticoid Receptor Antagonists Descriptor: 6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one, CHLORIDE ION, Mineralocorticoid receptor Authors: Chen, G, McKeever, B.M. Deposit date: 2016-01-04 Release date: 2016-03-09 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Identification of spirooxindole and dibenzoxazepine motifs as potent mineralocorticoid receptor antagonists. Bioorg.Med.Chem., 24, 2016
5OM9	Crystal structure of the human CARBOXYPEPTIDASE A1 in complex with a thiirane mechanism-based inhibitor Descriptor: (2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic acid, Carboxypeptidase A1, ZINC ION Authors: Gallego, P, Granados, C, Fernandez, D, Pallares, I, Covaleda, G, Aviles, F.X, Vendrell, J, Reverter, D. Deposit date: 2017-07-28 Release date: 2017-08-09 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Discovery of Mechanism-Based Inactivators for Human Pancreatic Carboxypeptidase A from a Focused Synthetic Library. ACS Med Chem Lett, 8, 2017
3P0U	Crystal Structure of the ligand binding domain of human testicular receptor 4 Descriptor: Nuclear receptor subfamily 2 group C member 2 Authors: Zhou, X.E, Suino-Powell, K.M, Xu, Y, Chan, C.-W, Kruse, S.W, Reynolds, R, Engel, J.D, Xu, H.E. Deposit date: 2010-09-29 Release date: 2010-11-10 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (3 Å) Cite: The Orphan Nuclear Receptor TR4 Is a Vitamin A-activated Nuclear Receptor. J.Biol.Chem., 286, 2011
2QPY	AR LBD with small molecule Descriptor: 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, Coactivator peptide, ... Authors: Estebanez-Perpina, E, Fletterick, R. Deposit date: 2007-07-25 Release date: 2007-09-25 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.5 Å) Cite: A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
8ID1	Crystal structure of N-Methyl-cis-4-hydroxy-L-proline dehydratase in Intestinibacter bartlettii Descriptor: (2S,4S)-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid, Formate C-acetyltransferase Authors: Jiang, L, Zhang, Y. Deposit date: 2023-02-11 Release date: 2024-03-27 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (3.115 Å) Cite: Glycyl Radical Enzymes Catalyzing the Dehydration of Two Isomers of N-Methyl-4-hydroxyproline Acs Catalysis, 14, 2024
7BPR	Crystal structure of human TEX101 Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, PLATINUM (II) ION, Testis-expressed protein 101 Authors: Masutani, M, Sakurai, S, Shimizu, T, Ohto, U. Deposit date: 2020-03-23 Release date: 2020-07-15 Last modified: 2020-12-23 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Crystal structure of TEX101, a glycoprotein essential for male fertility, reveals the presence of tandemly arranged Ly6/uPAR domains. Febs Lett., 594, 2020
7BPS	Crystal structure of mouse TEX101 Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Testis-expressed protein 101, ... Authors: Masutani, M, Sakurai, S, Shimizu, T, Ohto, U. Deposit date: 2020-03-23 Release date: 2020-07-15 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.35 Å) Cite: Crystal structure of TEX101, a glycoprotein essential for male fertility, reveals the presence of tandemly arranged Ly6/uPAR domains. Febs Lett., 594, 2020
1F5F	CRYSTAL STRUCTURE OF THE N-TERMINAL G-DOMAIN OF SHBG IN COMPLEX WITH ZINC Descriptor: 5-ALPHA-DIHYDROTESTOSTERONE, CALCIUM ION, ISOPROPYL ALCOHOL, ... Authors: Avvakumov, V.A, Muller, Y.A, Hammond, G.L. Deposit date: 2000-06-14 Release date: 2000-09-06 Last modified: 2018-04-04 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Steroid-binding specificity of human sex hormone-binding globulin is influenced by occupancy of a zinc-binding site. J.Biol.Chem., 275, 2000
3L3N	Testis ACE co-crystal structure with novel inhibitor lisW Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, CHLORIDE ION, ... Authors: Watermeyer, J.M, Kroger, W.L, O'Neil, H.G, Sewell, B.T, Sturrock, E.D. Deposit date: 2009-12-17 Release date: 2010-04-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Characterization of domain-selective inhibitor binding in angiotensin-converting enzyme using a novel derivative of lisinopril. Biochem.J., 428, 2010
3BKL	Testis ACE co-crystal structure with ketone ACE inhibitor kAW Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... Authors: Watermeyer, J.M, Kroger, W.L, O'Neill, H.G, Sewell, B.T, Sturrock, E.D. Deposit date: 2007-12-07 Release date: 2008-06-10 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (2.18 Å) Cite: Probing the basis of domain-dependent inhibition using novel ketone inhibitors of Angiotensin-converting enzyme Biochemistry, 47, 2008
2PKL	Androgen receptor LBD with small molecule Descriptor: 5-ALPHA-DIHYDROTESTOSTERONE, ARA70 peptide, Androgen receptor, ... Authors: Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Guy, K.R, Webb, P, Fletterick, R.J. Deposit date: 2007-04-17 Release date: 2007-09-25 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.49 Å) Cite: A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
2PIU	Androgen receptor LBD with small molecule Descriptor: 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID Authors: Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R. Deposit date: 2007-04-13 Release date: 2007-09-25 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.12 Å) Cite: A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
2PIT	Androgen receptor LBD with small molecule Descriptor: 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, SULFATE ION, ... Authors: Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R. Deposit date: 2007-04-13 Release date: 2007-09-25 Last modified: 2017-10-18 Method: X-RAY DIFFRACTION (1.76 Å) Cite: A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
7F3P	Crystal structure of a nadp-dependent alcohol dehydrogenase mutant in apo form Descriptor: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent isopropanol dehydrogenase, ZINC ION Authors: Han, X, Bi, Y, Wei, H.L, Gao, J, Li, Q, Qu, G, Sun, Z.T, Liu, W.D. Deposit date: 2021-06-16 Release date: 2021-10-27 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Unlocking the Stereoselectivity and Substrate Acceptance of Enzymes: Proline-Induced Loop Engineering Test. Angew.Chem.Int.Ed.Engl., 61, 2022
5R86	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z943693514 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, SULFATE ION, ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8H	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z111716368 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8Y	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08078b in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.679 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9F	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13724a in complex with MAP kinase p38-alpha Descriptor: 2-(4-aminophenyl)benzoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.986 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9V	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13596a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8K	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA Descriptor: 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.47 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R92	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL063 in complex with MAP kinase p38-alpha Descriptor: (3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide, ACETATE ION, CHLORIDE ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.66 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9I	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ795 in complex with MAP kinase p38-alpha Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.813 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9W	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13598a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020

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