1GG5
 
 | | CRYSTAL STRUCTURE OF A COMPLEX OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE AND A CHEMOTHERAPEUTIC DRUG (E09) AT 2.5 A RESOLUTION | | Descriptor: | 3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-DIONE]-PROPANOL, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H DEHYDROGENASE [QUINONE] 1 | | Authors: | Faig, M, Bianchet, M.A, Winski, S, Hargreaves, R, Moody, C.J, Hudnott, A.R, Ross, D, Amzel, L.M. | | Deposit date: | 2000-07-12 | | Release date: | 2001-09-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based development of anticancer drugs: complexes of NAD(P)H:quinone oxidoreductase 1 with chemotherapeutic quinones.
Structure, 9, 2001
|
|
2ICA
 | | CD11a (LFA1) I-domain complexed with BMS-587101 aka 5-[(5S, 9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro [4.4]non-7-yl]methyl]-3-thiophenecarboxylicacid | | Descriptor: | 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID, Integrin alpha-L | | Authors: | Sheriff, S, Einspahr, H. | | Deposit date: | 2006-09-12 | | Release date: | 2006-12-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Discovery and Development of 5-[(5S,9R)-9- (4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1- methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non- 7-yl-methyl]-3-thiophenecarboxylic acid (BMS-587101)-A Small Molecule Antagonist Leukocyte Function Associated Antigen-1.
J.Med.Chem., 49, 2006
|
|
4UT6
 | | Crystal structure of dengue 2 virus envelope glycoprotein in complex with the Fab fragment of the broadly neutralizing human antibody EDE2 B7 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BROADLY NEUTRALIZING HUMAN ANTIBODY EDE2, BROADLY NEUTRALIZING HUMAN ANTIBODY EDE2 B7, ... | | Authors: | Rouvinski, A, Guardado-Calvo, P, Barba-Spaeth, G, Duquerroy, S, Vaney, M.C, Rey, F.A. | | Deposit date: | 2014-07-18 | | Release date: | 2015-01-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Recognition Determinants of Broadly Neutralizing Human Antibodies Against Dengue Viruses.
Nature, 520, 2015
|
|
1YDV
 | | TRIOSEPHOSPHATE ISOMERASE (TIM) | | Descriptor: | TRIOSEPHOSPHATE ISOMERASE | | Authors: | Velankar, S.S, Murthy, M.R.N. | | Deposit date: | 1997-04-24 | | Release date: | 1997-10-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Triosephosphate isomerase from Plasmodium falciparum: the crystal structure provides insights into antimalarial drug design.
Structure, 5, 1997
|
|
2QA2
 | | Crystal structure of CabE, an aromatic hydroxylase from angucycline biosynthesis, determined to 2.7 A resolution | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Polyketide oxygenase CabE | | Authors: | Koskiniemi, H, Dobritzsch, D, Metsa-Ketela, M, Kallio, P, Niemi, J, Schneider, G. | | Deposit date: | 2007-06-14 | | Release date: | 2007-08-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structures of two aromatic hydroxylases involved in the early tailoring steps of angucycline biosynthesis
J.Mol.Biol., 372, 2007
|
|
7AXJ
 | | Crystal structure of the hPXR-LBD in complex with estradiol and clotrimazole | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, ESTRADIOL, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Delfosse, V, Granell, M, Blanc, P, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
7AXA
 | | Crystal structure of the hPXR-LBD in complex with clotrimazole | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Delfosse, V, Granell, M, Blanc, P, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
5LBV
 | | Structural basis of zika and dengue virus potent antibody cross-neutralization | | Descriptor: | SODIUM ION, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, envelope protein E | | Authors: | Barba-Spaeth, G. | | Deposit date: | 2016-06-17 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis of potent Zika-dengue virus antibody cross-neutralization.
Nature, 536, 2016
|
|
7AXG
 | | Crystal structure of the hPXR-LBD in complex with tributyltin | | Descriptor: | Nuclear receptor subfamily 1 group I member 2, tributylstannanyl | | Authors: | Delfosse, V, Huet, T, Blanc, P, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
5LBS
 | | structural basis of Zika and Dengue virus potent antibody cross-neutralization | | Descriptor: | 1,2-ETHANEDIOL, BROADLY NEUTRALIZING HUMAN ANTIBODY EDE1 C8, SULFATE ION, ... | | Authors: | Vaney, M.C, Rouvinski, A, Barba-Spaeth, G, Rey, F.A. | | Deposit date: | 2016-06-17 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structural basis of potent Zika-dengue virus antibody cross-neutralization.
Nature, 536, 2016
|
|
6ZH1
 | | Crystal structure of complex between FH19-20 and FhbA protein from Borrelia hermsii | | Descriptor: | 1,2-ETHANEDIOL, Complement factor H, Factor H-binding protein A, ... | | Authors: | Kogan, K, Kotila, T, Meri, T, Goldman, A. | | Deposit date: | 2020-06-20 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanism of Borrelia immune evasion by FhbA-related proteins.
Plos Pathog., 18, 2022
|
|
6ZLY
 | |
7AXL
 | | Crystal structure of the hPXR-LBD in complex with estradiol and heptachlor endo-epoxide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ESTRADIOL, Nuclear receptor subfamily 1 group I member 2, ... | | Authors: | Delfosse, V, Granell, M, Blanc, P, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
4Q9S
 | | Crystal Structure of human Focal Adhesion Kinase (Fak) bound to Compound1 (3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE) | | Descriptor: | 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, Focal adhesion kinase 1 | | Authors: | Argiriadi, M.A, George, D.M. | | Deposit date: | 2014-05-01 | | Release date: | 2014-07-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of Selective and Orally Bioavailable Protein Kinase C theta (PKC theta ) Inhibitors from a Fragment Hit.
J.Med.Chem., 58, 2015
|
|
4Q9Z
 | | Human Protein Kinase C Theta in Complex with Compound35 ((1R)-9-(AZETIDIN-3-YLAMINO)-1,8-DIMETHYL-3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE) | | Descriptor: | (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, HUMAN PROTEIN KINASE C THETA, SODIUM ION | | Authors: | Argiriadi, M.A, George, D.M. | | Deposit date: | 2014-05-02 | | Release date: | 2014-07-02 | | Last modified: | 2015-01-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of Selective and Orally Bioavailable Protein Kinase C theta (PKC theta ) Inhibitors from a Fragment Hit.
J.Med.Chem., 58, 2015
|
|
2QA1
 | | Crystal structure of PgaE, an aromatic hydroxylase involved in angucycline biosynthesis | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Koskiniemi, H, Dobritzsch, D, Metsa-Ketela, M, Kallio, P, Niemi, J, Schneider, G. | | Deposit date: | 2007-06-14 | | Release date: | 2007-08-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of two aromatic hydroxylases involved in the early tailoring steps of angucycline biosynthesis
J.Mol.Biol., 372, 2007
|
|
4RA5
 | | Human Protein Kinase C THETA IN COMPLEX WITH LIGAND COMPOUND 11a (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) | | Descriptor: | (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, 1,2-ETHANEDIOL, HUMAN PROTEIN KINASE C THETA, ... | | Authors: | Argiriadi, M.A, George, D.M. | | Deposit date: | 2014-09-09 | | Release date: | 2014-10-08 | | Last modified: | 2015-02-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Optimized Protein Kinase C theta (PKC theta ) Inhibitors Reveal Only Modest Anti-inflammatory Efficacy in a Rodent Model of Arthritis.
J.Med.Chem., 58, 2015
|
|
5Q0H
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
5Q0D
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
5Q0F
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
4OSP
 | | The crystal structure of urdamycin C-6 ketoreductase domain UrdMred with bound NADP and rabelomycin | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Oxygenase-reductase, rabelomycin | | Authors: | Niiranen, L, Paananen, P, Patrikainen, P, Metsa-Ketela, M. | | Deposit date: | 2014-02-13 | | Release date: | 2014-10-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based engineering of angucyclinone 6-ketoreductases.
Chem.Biol., 21, 2014
|
|
7AXC
 | | Crystal structure of the hPXR-LBD in complex with ferutinine | | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2, ... | | Authors: | Granell, M, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
7AXI
 | | Crystal structure of the hPXR-LBD in complex with estradiol and cis-chlordane | | Descriptor: | (+)cis-chlordane, (-)cis-chlordane, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | | Authors: | Huet, T, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
7AXF
 | |
4OSO
 | | The crystal structure of landomycin C-6 ketoreductase LanV with bound NADP and rabelomycin | | Descriptor: | DI(HYDROXYETHYL)ETHER, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Reductase homolog, ... | | Authors: | Paananen, P, Niiranen, L, Patrikainen, P, Metsa-Ketela, M. | | Deposit date: | 2014-02-13 | | Release date: | 2014-10-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based engineering of angucyclinone 6-ketoreductases.
Chem.Biol., 21, 2014
|
|
