6U34
 
 | | Binary complex of native hAChE with oxime reactivator RS194B | | Descriptor: | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
|
|
6U37
 | | Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B | | Descriptor: | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
|
|
6U3P
 | | Binary complex of native hAChE with oxime reactivator LG-703 | | Descriptor: | (2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide], Acetylcholinesterase, DIMETHYL SULFOXIDE | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-22 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
|
|
8GPY
 | | Crystal structure of Omicron BA.4/5 RBD in complex with a neutralizing antibody scFv | | Descriptor: | Spike protein S1, scFv | | Authors: | Gao, Y.X, Song, Z.D, Wang, W.M, Guo, Y. | | Deposit date: | 2022-08-27 | | Release date: | 2023-06-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
|
|
8GOU
 | | Omicron BA.4/5 SARS-CoV-2 S in complex with TH003 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH003 Fab heavy chain, ... | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-25 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
|
|
2MXP
 | |
2BZG
 | | Crystal structure of thiopurine S-methyltransferase. | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-ADENOSYL-L-HOMOCYSTEINE, THIOPURINE S-METHYLTRANSFERASE | | Authors: | Battaile, K.P, Wu, H, Zeng, H, Loppnau, P, Dong, A, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-08-17 | | Release date: | 2005-08-25 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural Basis of Allele Variation of Human Thiopurine-S-Methyltransferase.
Proteins, 67, 2007
|
|
6LZE
 | | The crystal structure of COVID-19 main protease in complex with an inhibitor 11a | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | | Authors: | Zhang, B, Zhang, Y, Jing, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | | Deposit date: | 2020-02-19 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.505 Å) | | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Science, 368, 2020
|
|
6AJF
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Drug exporters of the RND superfamily-like protein,Endolysin, alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside | | Authors: | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | Deposit date: | 2018-08-27 | | Release date: | 2018-12-26 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.698 Å) | | Cite: | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
|
|
6AJG
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with SQ109 | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, DODECYL-BETA-D-MALTOSIDE, Drug exporters of the RND superfamily-like protein,Endolysin, ... | | Authors: | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | Deposit date: | 2018-08-27 | | Release date: | 2018-12-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.604 Å) | | Cite: | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
|
|
6AJJ
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with ICA38 | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide, Drug exporters of the RND superfamily-like protein,Endolysin, ... | | Authors: | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | Deposit date: | 2018-08-27 | | Release date: | 2018-12-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.794 Å) | | Cite: | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
|
|
6WF5
 | | Crystal structure of human Naa50 in complex with a truncated cofactor derived inhibitor (compound 2) | | Descriptor: | (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide, ACE-MET-LEU-GLY-PRO-NH2, N-alpha-acetyltransferase 50 | | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
|
|
6WFG
 | | Crystal structure of human Naa50 in complex with an inhibitor (compound 3) identified using DNA encoded library technology | | Descriptor: | (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide, COENZYME A, N-alpha-acetyltransferase 50 | | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
|
|
6WFO
 | | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4b) identified using DNA encoded library technology | | Descriptor: | (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
|
|
6WF3
 | | Crystal structure of human Naa50 in complex with a cofactor derived inhibitor (compound 1) | | Descriptor: | ACE-MET-LEU-GLY-PRO-NH2, COENZYME A, N-alpha-acetyltransferase 50 | | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.291 Å) | | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
|
|
6WFN
 | | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4a) identified using DNA encoded library technology | | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
|
|
6WFK
 | | Crystal structure of human Naa50 in complex with CoA and an inhibitor (compound 4a) identified using DNA encoded library technology | | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, COENZYME A, N-alpha-acetyltransferase 50 | | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
|
|
8D95
 | |
4JYU
 | |
4JYV
 | |
8DEA
 | |
8DG6
 | |
6OY3
 | | nhTMEM16 L302A +Ca2+ in nanodiscs | | Descriptor: | CALCIUM ION, nhTMEM16 | | Authors: | Falzone, M, Lee, B.C, Accardi, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-11-06 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Dynamic modulation of the lipid translocation groove generates a conductive ion channel in Ca 2+ -bound nhTMEM16.
Nat Commun, 10, 2019
|
|
4YT6
 | |
6O4X
 | | Binary complex of native hAChE with 9-aminoacridine | | Descriptor: | 9-AMINOACRIDINE, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Gerlits, O, Kovalevsky, A, Radic, Z. | | Deposit date: | 2019-03-01 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies.
Chem.Biol.Interact., 309, 2019
|
|
