123D
 
 | |
4WKE
 | | Crystal structure of human ADAMTS-4 in complex with inhibitor 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide (compound 10) | | Descriptor: | 1,2-ETHANEDIOL, 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide, A disintegrin and metalloproteinase with thrombospondin motifs 4, ... | | Authors: | Durbin, J.D. | | Deposit date: | 2014-10-02 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Identification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
J.Med.Chem., 57, 2014
|
|
4WKI
 | |
4WK7
 | | Crystal structure of human ADAMTS-4 in complex with inhibitor (compound 1, 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl} acetamide) | | Descriptor: | 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide, A disintegrin and metalloproteinase with thrombospondin motifs 4, CALCIUM ION, ... | | Authors: | Durbin, J.D, Stout, S.L. | | Deposit date: | 2014-10-01 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Identification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
J.Med.Chem., 57, 2014
|
|
6CJI
 | | Candida albicans Hsp90 nucleotide binding domain | | Descriptor: | 1,2-ETHANEDIOL, Heat shock protein 90 homolog | | Authors: | Hutchinson, A, Loppnau, P, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, STRUCTURAL GENOMICS CONSORTIUM, S.G.C, Pizarro, J.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-26 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structural basis for species-selective targeting of Hsp90 in a pathogenic fungus.
Nat Commun, 10, 2019
|
|
5L0K
 | | Crystal Structure of Autotaxin and Compound PF-8380 | | Descriptor: | (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Durbin, J.D. | | Deposit date: | 2016-07-27 | | Release date: | 2016-08-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design.
Acs Med.Chem.Lett., 7, 2016
|
|
5L0B
 | | Crystal Structure of Autotaxin and Compound 1 | | Descriptor: | 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Durbin, J.D. | | Deposit date: | 2016-07-27 | | Release date: | 2016-08-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design.
Acs Med.Chem.Lett., 7, 2016
|
|
5L0E
 | | Crystal Structure of Autotaxin and Compound 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one, CHLORIDE ION, ... | | Authors: | Durbin, J.D. | | Deposit date: | 2016-07-27 | | Release date: | 2016-08-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design.
Acs Med.Chem.Lett., 7, 2016
|
|
4W7N
 | |
4W7J
 | |
6WTB
 | | Sort-Tagged Drosophila Cryptochrome | | Descriptor: | Cryptochrome-1, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION | | Authors: | Schneps, C.M, Crane, B.R. | | Deposit date: | 2020-05-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Tuning flavin environment to detect and control light-induced conformational switching in Drosophila cryptochrome.
Commun Biol, 4, 2021
|
|
6CJR
 | | Candida albicans Hsp90 nucleotide binding domain in complex with SNX-2112 | | Descriptor: | 1,2-ETHANEDIOL, 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide, Heat shock protein 90 homolog | | Authors: | Kirkpatrick, M.G, Pizarro, J.C. | | Deposit date: | 2018-02-26 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for species-selective targeting of Hsp90 in a pathogenic fungus.
Nat Commun, 10, 2019
|
|
6C2R
 | | Aurora A ligand complex | | Descriptor: | (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid, Aurora kinase A, SULFATE ION | | Authors: | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | | Deposit date: | 2018-01-08 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene.
Cancer Discov, 9, 2019
|
|
6C2T
 | | Aurora A ligand complex | | Descriptor: | (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid, Aurora kinase A, DIMETHYL SULFOXIDE, ... | | Authors: | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | | Deposit date: | 2018-01-08 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene.
Cancer Discov, 9, 2019
|
|
5W0C
 | | Cytochrome P450 (CYP) 2C9 TCA007 Inhibitor Complex | | Descriptor: | Cytochrome P450 2C9, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Johnson, E.F, Hsu, M.-H. | | Deposit date: | 2017-05-30 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
6I8F
 | |
5K13
 | | Crystal structure of the RAR alpha ligand-binding domain in complex with an antagonist | | Descriptor: | 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid, Retinoic acid receptor alpha | | Authors: | Wang, Y, Stout, S.L. | | Deposit date: | 2016-05-17 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification of potent and selective retinoic acid receptor gamma (RAR gamma ) antagonists for the treatment of osteoarthritis pain using structure based drug design.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
8F6R
 | | CryoEM structure of designed modular protein oligomer C6-79 | | Descriptor: | De novo designed oligomeric protein C6-79 | | Authors: | Redler, R.L, Edman, N.I, Baker, D, Ekiert, D, Bhabha, G. | | Deposit date: | 2022-11-17 | | Release date: | 2023-11-29 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Modulation of FGF pathway signaling and vascular differentiation using designed oligomeric assemblies.
Cell, 187, 2024
|
|
8E7B
 | | Crystal structure of the p53 (Y107H) core domain monoclinic P form | | Descriptor: | Cellular tumor antigen p53, ZINC ION | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, S, Karanicolas, J. | | Deposit date: | 2022-08-23 | | Release date: | 2023-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | An African-Specific Variant of TP53 Reveals PADI4 as a Regulator of p53-Mediated Tumor Suppression.
Cancer Discov, 13, 2023
|
|
8E7A
 | | Crystal structure of the p53 (Y107H) core domain orthorhombic P form | | Descriptor: | Cellular tumor antigen p53, ZINC ION | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, S, Karanicolas, J. | | Deposit date: | 2022-08-23 | | Release date: | 2023-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | An African-Specific Variant of TP53 Reveals PADI4 as a Regulator of p53-Mediated Tumor Suppression.
Cancer Discov, 13, 2023
|
|
5K3Y
 | | Crystal structure of AuroraB/INCENP in complex with BI 811283 | | Descriptor: | Aurora kinase B-A, Inner centromere protein A, N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide | | Authors: | Bader, G, Zahn, S.K, Zoephel, A. | | Deposit date: | 2016-05-20 | | Release date: | 2016-08-17 | | Last modified: | 2022-12-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases.
Mol.Cancer Ther., 15, 2016
|
|
5KML
 | |
6UUP
 | | Structure of anti-hCD33 conditional scFv | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Anti-CD33 conditional scFv, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kimberlin, C.R, Park, S. | | Deposit date: | 2019-10-31 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.20001864 Å) | | Cite: | Direct control of CAR T cells through small molecule-regulated antibodies.
Nat Commun, 12, 2021
|
|
6UY3
 | |
8AR3
 | | Solution structure of TLR9 transmembrane and cytoplasmic juxtamembrane regions | | Descriptor: | Toll-like receptor 9 | | Authors: | Kornilov, F.D, Shabalkina, A.V, Goncharuk, M.V, Goncharuk, S.A, Arseniev, A.S, Mineev, K.S. | | Deposit date: | 2022-08-15 | | Release date: | 2023-03-22 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The architecture of transmembrane and cytoplasmic juxtamembrane regions of Toll-like receptors.
Nat Commun, 14, 2023
|
|
