6JOZ
 
 | | Crystal structure of BRLF peptide from EBV in complex with HLA-A1101. | | Descriptor: | ALA-THR-ILE-GLY-THR-ALA-MET-TYR-LYS, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Huan, X, Xiao, Z, Tadwal, V.S, Ren, E.C. | | Deposit date: | 2019-03-25 | | Release date: | 2020-01-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Crystal structure of suboptimal viral fragments of Epstein Barr Virus Rta peptide-HLA complex that stimulate CD8 T cell response.
Sci Rep, 9, 2019
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6JP3
 | | Crystal structure of peptide in complex with HLA-A1101. | | Descriptor: | ALA-MET-TYR-LYS, ALA-THR-ILE-GLY-THR, Beta-2-microglobulin, ... | | Authors: | Huan, X, Xiao, Z, Ren, E.C. | | Deposit date: | 2019-03-25 | | Release date: | 2020-01-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Crystal structure of suboptimal viral fragments of Epstein Barr Virus Rta peptide-HLA complex that stimulate CD8 T cell response.
Sci Rep, 9, 2019
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7WZZ
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7X00
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7X1B
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7X1C
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6IP1
 | | alpha-SNAP-SNARE subcomplex in the whole 20S complex | | Descriptor: | Alpha-soluble NSF attachment protein, Synaptosomal-associated protein 25, Syntaxin-1A, ... | | Authors: | Huang, X, Sun, S, Wang, X, Fan, F, Zhou, Q, Sui, S.F. | | Deposit date: | 2018-11-01 | | Release date: | 2019-04-24 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Mechanistic insights into the SNARE complex disassembly.
Sci Adv, 5, 2019
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6IP2
 | | NSF-D1D2 part in the whole 20S complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Vesicle-fusing ATPase | | Authors: | Huang, X, Sun, S, Wang, X, Fan, F, Zhou, Q, Sui, S.F. | | Deposit date: | 2018-11-01 | | Release date: | 2019-04-24 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Mechanistic insights into the SNARE complex disassembly.
Sci Adv, 5, 2019
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6O6F
 | | Co-crystal structure of Mcl1 with inhibitor | | Descriptor: | (3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-03-06 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
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6OQD
 | | Crystal structure of Mcl1 with inhibitor 8 | | Descriptor: | (4S,7aR,9aR,10S,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,11,12,13,14,15-dodecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-04-26 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
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6OQN
 | | Crystal structure of Mcl1 with inhibitor 7 | | Descriptor: | (4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-04-26 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
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6OQB
 | | Co-crystal structure of Mcl1 with inhibitor 10 | | Descriptor: | (4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-04-26 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
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6O6G
 | | Co-crystal structure of Mcl1 with inhibitor | | Descriptor: | (3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-03-06 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
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3L9M
 | | Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18 | | Descriptor: | (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Huang, X. | | Deposit date: | 2010-01-05 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer.
Bioorg.Med.Chem.Lett., 20, 2010
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3L9N
 | | crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27 | | Descriptor: | (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Huang, X. | | Deposit date: | 2010-01-05 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer.
Bioorg.Med.Chem.Lett., 20, 2010
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3L9L
 | | Crystal structure of pka with compound 36 | | Descriptor: | 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Huang, X. | | Deposit date: | 2010-01-05 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer.
Bioorg.Med.Chem.Lett., 20, 2010
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8W9B
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site | | Descriptor: | 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Huang, X, Ren, X, Zhong, W. | | Deposit date: | 2023-09-05 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 32, 2024
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8W9A
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-7909 binding at an allosteric site | | Descriptor: | 6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Huang, X, Ren, X, Zhong, W. | | Deposit date: | 2023-09-05 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 32, 2024
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8IGO
 | | Crystal structure of apo SARS-CoV-2 main protease | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | | Deposit date: | 2023-02-21 | | Release date: | 2023-04-05 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir.
Nat Microbiol, 9, 2024
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6O4U
 | | Co-crystal structure of Mcl1 with inhibitor | | Descriptor: | (2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-03-01 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational Restriction Toward the Discovery of Macrocyclic MCL1 Inhibitors that Display Efficacy in Mouse Xenograft Models
To Be Published
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6PZ4
 | | co-crystal structure of BACE with inhibitor AM-6494 | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Huang, X. | | Deposit date: | 2019-07-31 | | Release date: | 2019-10-23 | | Last modified: | 2020-03-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over BACE2.
J.Med.Chem., 63, 2020
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8IGN
 | | Crystal structure of SARS-CoV-2 main protease in complex with RAY1216 | | Descriptor: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 3C-like proteinase nsp5 | | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | | Deposit date: | 2023-02-21 | | Release date: | 2023-04-05 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir.
Nat Microbiol, 9, 2024
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4N4V
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4N3R
 | | Co-crystal structure of tankyrase 1 with compound 2 (5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide) | | Descriptor: | 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-10-07 | | Release date: | 2013-12-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
ACS Med Chem Lett, 4, 2013
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6OQC
 | | Crystal structure of Mcl1 with inhibitor 9 | | Descriptor: | (4S,7aR,9aR,10S,11E,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-04-26 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
CANCER DISCOV, 8, 2018
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