8SPP
 
 | |
8STR
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Chan, A.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
|
|
8STU
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-6-fluoroindolizine-2-carbonitrile (JLJ578), a non-nucleoside inhibitor | | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
|
|
8STV
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
|
|
8STQ
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Frey, K.M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.955 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
|
|
6Q2T
 | | Human sterol 14a-demethylase (CYP51) in complex with the functionally irreversible inhibitor (R)-N-(1-(3-chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide | | Descriptor: | (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, Lanosterol 14-alpha demethylase, N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, ... | | Authors: | Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | Deposit date: | 2019-08-08 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Validation of Human Sterol 14 alpha-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis, and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors.
J.Med.Chem., 62, 2019
|
|
8STS
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
|
|
5LU9
 | | Crystal structure of YVAD-cmk bound human legumain (AEP) in complex with compound 11 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine, AC-TYR-VAL-ALA-ASP-CHLOROMETHYLKETONE, ... | | Authors: | Dall, E, Ye, K, Brandstetter, H. | | Deposit date: | 2016-09-08 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Inhibition of delta-secretase improves cognitive functions in mouse models of Alzheimer's disease.
Nat Commun, 8, 2017
|
|
5TAU
 | | Structure of rabbit RyR1 (Caffeine/ATP/EGTA dataset, class 3) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, Peptidyl-prolyl cis-trans isomerase FKBP1B, ... | | Authors: | Clarke, O.B, des Georges, A, Zalk, R, Marks, A.R, Hendrickson, W.A, Frank, J. | | Deposit date: | 2016-09-10 | | Release date: | 2016-10-12 | | Last modified: | 2018-07-18 | | Method: | ELECTRON MICROSCOPY (6.2 Å) | | Cite: | Structural Basis for Gating and Activation of RyR1.
Cell, 167, 2016
|
|
6PZS
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with JR005 | | Descriptor: | 4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide, CHLORIDE ION, Hdac6 protein, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-08-01 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Exploring Structural Determinants of Inhibitor Affinity and Selectivity in Complexes with Histone Deacetylase 6.
J.Med.Chem., 63, 2020
|
|
5TAT
 | | Structure of rabbit RyR1 (Caffeine/ATP/EGTA dataset, class 2) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, Peptidyl-prolyl cis-trans isomerase FKBP1B, ... | | Authors: | Clarke, O.B, des Georges, A, Zalk, R, Marks, A.R, Hendrickson, W.A, Frank, J. | | Deposit date: | 2016-09-10 | | Release date: | 2016-10-12 | | Last modified: | 2018-07-18 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Structural Basis for Gating and Activation of RyR1.
Cell, 167, 2016
|
|
5M5E
 | | Crystal structure of a interleukin-2 variant in complex with interleukin-2 receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, ... | | Authors: | Klein, C, Freimoser-Grundschober, A, Waldhauer, I, Stihle, M, Birk, M, Benz, J. | | Deposit date: | 2016-10-21 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Cergutuzumab amunaleukin (CEA-IL2v), a CEA-targeted IL-2 variant-based immunocytokine for combination cancer immunotherapy: Overcoming limitations of aldesleukin and conventional IL-2-based immunocytokines.
Oncoimmunology, 6, 2017
|
|
6Q1D
 | | Holo YfeA reconstituted by zinc soaking | | Descriptor: | Periplasmic chelated iron-binding protein YfeA, ZINC ION | | Authors: | Radka, C.D, Labiuk, S.L, DeLucas, L.J, Aller, S.G. | | Deposit date: | 2019-08-03 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structures of the substrate-binding protein YfeA in apo and zinc-reconstituted holo forms.
Acta Crystallogr D Struct Biol, 75, 2019
|
|
6PYE
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NR160 | | Descriptor: | 1,2-ETHANEDIOL, Hdac6 protein, N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-07-29 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.480003 Å) | | Cite: | Multicomponent Synthesis, Binding Mode, and Structure-Activity Relationship of Selective Histone Deacetylase 6 (HDAC6) Inhibitors with Bifurcated Capping Groups.
J.Med.Chem., 63, 2020
|
|
6PZR
 | |
6PSE
 | |
6Q6V
 | |
5TET
 | |
6PVU
 | | RNase A in complex with hexametaphosphate | | Descriptor: | 2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone, Ribonuclease pancreatic | | Authors: | Windsor, I.W, Sheppard, S.M, Cummins, C.C, Raines, R.T. | | Deposit date: | 2019-07-21 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Nucleoside Tetra- and Pentaphosphates Prepared Using a Tetraphosphorylation Reagent Are Potent Inhibitors of Ribonuclease A.
J.Am.Chem.Soc., 141, 2019
|
|
6PVW
 | | RNase A in complex with cp4pA | | Descriptor: | 2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone, 5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine, Ribonuclease pancreatic | | Authors: | Windsor, I.W, Sheppard, S.M, Cummins, C.C, Raines, R.T. | | Deposit date: | 2019-07-21 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Nucleoside Tetra- and Pentaphosphates Prepared Using a Tetraphosphorylation Reagent Are Potent Inhibitors of Ribonuclease A.
J.Am.Chem.Soc., 141, 2019
|
|
5MWP
 | | The structure of MR in complex with AZD9977. | | Descriptor: | 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide, Mineralocorticoid receptor, NCOA1 peptide | | Authors: | Edman, K, Aagaard, A, Backstrom, S. | | Deposit date: | 2017-01-19 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion.
PLoS ONE, 13, 2018
|
|
5MWY
 | | The structure of MR in complex with eplerenone. | | Descriptor: | Mineralocorticoid receptor, NCOA1, eplerenone | | Authors: | Edman, K, Aagaard, A, Backstrom, S. | | Deposit date: | 2017-01-20 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion.
PLoS ONE, 13, 2018
|
|
8RX3
 | | LTA4 hydrolase in complex with CTX-4430 | | Descriptor: | 4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid, ACETATE ION, IMIDAZOLE, ... | | Authors: | Srinivas, H. | | Deposit date: | 2024-02-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor.
J.Med.Chem., 67, 2024
|
|
5TAW
 | | Structure of rabbit RyR1 (ryanodine dataset, all particles) | | Descriptor: | CALCIUM ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, Ryanodine receptor 1, ... | | Authors: | Clarke, O.B, des Georges, A, Zalk, R, Marks, A.R, Hendrickson, W.A, Frank, J. | | Deposit date: | 2016-09-10 | | Release date: | 2016-10-12 | | Last modified: | 2018-07-18 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Structural Basis for Gating and Activation of RyR1.
Cell, 167, 2016
|
|
8RX9
 | | LTA4 hydrolase in complex with compound3 | | Descriptor: | 1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol, ACETATE ION, IMIDAZOLE, ... | | Authors: | Srinivas, H. | | Deposit date: | 2024-02-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor.
J.Med.Chem., 67, 2024
|
|
