5L7E
 
 | | MCR IN COMPLEX WITH ligand | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | 著者 | Edman, K, Aagaard, A, Backstrom, S, Xue, Y. | | 登録日 | 2016-06-03 | | 公開日 | 2016-12-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
ChemMedChem, 12, 2017
|
|
5L7G
 | | MCR IN COMPLEX WITH ligand | | 分子名称: | 1,2-ETHANEDIOL, Mineralocorticoid receptor, NCOA1 peptide, ... | | 著者 | Edman, K, Aagaard, A, Backstrom, S, Xue, Y. | | 登録日 | 2016-06-03 | | 公開日 | 2016-12-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
ChemMedChem, 12, 2017
|
|
3DN5
 | | Aldose Reductase in complex with novel biarylic inhibitor | | 分子名称: | 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Klebe, G. | | 登録日 | 2008-07-01 | | 公開日 | 2009-04-07 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Structure-Based Optimization of Aldose Reductase Inhibitors Originating from Virtual Screening
Chemmedchem, 4, 2009
|
|
4YYZ
 | | 11B-HYDROXYSTEROID DEHYDROGENASE TYPE I IN COMPLEX WITH INHIBITOR | | 分子名称: | Corticosteroid 11-beta-dehydrogenase isozyme 1, N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Branden, G, Boden, C, Ogg, D. | | 登録日 | 2015-03-24 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Design of pyrozolo-pyrimidines as 11beta-HSD1 inhibitors through optimisation of molecular electrostatic potential.
Medchemcomm, 6, 2016
|
|
6FYL
 | | X-ray structure of CLK2-KD(136-496)/CX-4945 at 1.95A | | 分子名称: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK2 | | 著者 | Kallen, J. | | 登録日 | 2018-03-12 | | 公開日 | 2018-07-18 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
|
|
6FYI
 | | X-ray Structure of CLK2-KD(130-496)/TG003 at 2.6A | | 分子名称: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK2 | | 著者 | Kallen, J. | | 登録日 | 2018-03-12 | | 公開日 | 2018-07-18 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
|
|
7LH8
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR JJ-II-131 | | 分子名称: | (5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | 著者 | Schonbrunn, E, Chan, A. | | 登録日 | 2021-01-21 | | 公開日 | 2022-07-06 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Dihydropyridine Lactam Analogs Targeting BET Bromodomains.
Chemmedchem, 17, 2022
|
|
3GE7
 | | tRNA-guanine transglycosylase in complex with 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Ritschel, T, Heine, A, Klebe, G. | | 登録日 | 2009-02-25 | | 公開日 | 2009-12-15 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
|
|
3EOU
 | | tRNA-guanine transglycosylase in complex with 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Ritschel, T, Heine, A, Klebe, G. | | 登録日 | 2008-09-29 | | 公開日 | 2009-09-15 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
|
|
3GC5
 | | tRNA-guanine transglycosylase in complex with 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Ritschel, T, Heine, A, Klebe, G. | | 登録日 | 2009-02-21 | | 公開日 | 2009-12-15 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
|
|
3GC4
 | | tRNA-guanine transglycosylase in complex with inhibitor | | 分子名称: | 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Ritschel, T, Heine, A, Klebe, G. | | 登録日 | 2009-02-21 | | 公開日 | 2009-12-15 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
|
|
1GK6
 | | Human vimentin coil 2B fragment linked to GCN4 leucine zipper (Z2B) | | 分子名称: | VIMENTIN | | 著者 | Strelkov, S.V, Herrmann, H, Geisler, N, Zimbelmann, R, Aebi, U, Burkhard, P. | | 登録日 | 2001-08-08 | | 公開日 | 2002-03-15 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Conserved Segments 1A and 2B of the Intermediate Filament Dimer: Their Atomic Structures and Role in Filament Assembly.
Embo J., 21, 2002
|
|
4RYD
 | |
6XND
 | | Avidin-Biotin-Phenol | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Avidin, N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | | 著者 | Ahmadvand, P, Kang, C. | | 登録日 | 2020-07-02 | | 公開日 | 2021-03-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | A Ligand-Directed Nitrophenol Carbonate for Transient in situ Bioconjugation and Drug Delivery
Chemmedchem, 15, 2020
|
|
8BZ3
 | | Structure od the carbohydrate reconition domain of Gal3 in comples with SAF-2-010 | | 分子名称: | Galectin-3, [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate | | 著者 | Medrano, F.J, Romero, A. | | 登録日 | 2022-12-14 | | 公開日 | 2023-03-01 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Selectively Modified Lactose and N -Acetyllactosamine Analogs at Three Key Positions to Afford Effective Galectin-3 Ligands.
Int J Mol Sci, 24, 2023
|
|
6Y3B
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2110 | | 分子名称: | 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, GLYCEROL, Genome polyprotein, ... | | 著者 | Huber, S, Heine, A, Steinmetzer, T. | | 登録日 | 2020-02-18 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
|
|
4UFW
 | | Plasmodium vivax N-myristoyltransferase in complex with a pyridyl inhibitor (compound 22) | | 分子名称: | 2-oxopentadecyl-CoA, 4-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide, CHLORIDE ION, ... | | 著者 | Yu, Z, Brannigan, J.A, Rangachari, K, Heal, W.P, Wilkinson, A.J, Holder, A.A, Tate, E.W, Leatherbarrow, R.J. | | 登録日 | 2015-03-19 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Discovery of Pyridyl-Based Inhibitors of Plasmodium Falciparum N-Myristoyltransferase
Medchemcomm, 6, 2015
|
|
4UFX
 | | Plasmodium vivax N-myristoyltransferase in complex with a pyridyl inhibitor (compound 19) | | 分子名称: | 2-oxopentadecyl-CoA, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Yu, Z, Brannigan, J.A, Rangachari, K, Heal, W.P, Wilkinson, A.J, Holder, A.A, Tate, E.W, Leatherbarrow, R.J. | | 登録日 | 2015-03-19 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Discovery of Pyridyl-Based Inhibitors of Plasmodium Falciparum N-Myristoyltransferase
Medchemcomm, 6, 2015
|
|
3NZW
 | | Crystal structure of the yeast 20S proteasome in complex with 2b | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Proteasome component C1, Proteasome component C11, ... | | 著者 | Groll, M, Gallastegui, N, Marechal, X, Le Ravalec, V, Basse, N, Richy, N, Genin, E, Huber, R, Moroder, M, Vidal, V, Reboud-Ravaux, M. | | 登録日 | 2010-07-17 | | 公開日 | 2011-02-16 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | 20S proteasome inhibition: designing noncovalent linear peptide mimics of the natural product TMC-95A.
Chemmedchem, 5, 2010
|
|
4UFV
 | | Plasmodium vivax N-myristoyltransferase in complex with a pyridyl inhibitor (compound 18) | | 分子名称: | 2-oxopentadecyl-CoA, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Yu, Z, Brannigan, J.A, Rangachari, K, Heal, W.P, Wilkinson, A.J, Holder, A.A, Tate, E.W, Leatherbarrow, R.J. | | 登録日 | 2015-03-19 | | 公開日 | 2016-02-03 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Discovery of Pyridyl-Based Inhibitors of Plasmodium Falciparum N-Myristoyltransferase
Medchemcomm, 6, 2015
|
|
3FNH
 | | Crystal structure of InhA bound to triclosan derivative | | 分子名称: | 2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Wang, F. | | 登録日 | 2008-12-24 | | 公開日 | 2009-01-20 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis.
Chemmedchem, 4, 2009
|
|
3NZJ
 | | Crystal structure of yeast 20S proteasome in complex with ligand 2a | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Proteasome component C1, Proteasome component C11, ... | | 著者 | Groll, M, Gallastegui, N, Marechal, X, Le Ravalec, V, Basse, N, Richy, N, Genin, E, Huber, R, Moroder, M, Vidal, V, Reboud-Ravaux, M. | | 登録日 | 2010-07-16 | | 公開日 | 2011-02-16 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | 20S proteasome inhibition: designing noncovalent linear peptide mimics of the natural product TMC-95A.
Chemmedchem, 5, 2010
|
|
5C26
 | | Crystal structure of SYK in complex with compound 1 | | 分子名称: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide, GLU-VAL-PTR-GLU-SER-PRO, Tyrosine-protein kinase SYK | | 著者 | Han, S, Chang, J. | | 登録日 | 2015-06-15 | | 公開日 | 2015-10-07 | | 最終更新日 | 2016-02-03 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
|
|
5IK1
 | |
3FNE
 | | Crystal structure of InhA bound to triclosan derivative 17 | | 分子名称: | 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Wang, F. | | 登録日 | 2008-12-24 | | 公開日 | 2009-01-20 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis.
Chemmedchem, 4, 2009
|
|
