7D8M
 
 | | Crystal structure of DyP | | Descriptor: | Dye-decolorizing peroxidase, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | He, C, Jia, R, Wang, T, Li, L.Q. | | Deposit date: | 2020-10-08 | | Release date: | 2021-08-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Revealing two important tryptophan residues with completely different roles in a dye-decolorizing peroxidase from Irpex lacteus F17.
Biotechnol Biofuels, 14, 2021
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8TAI
 | | TMEM16F, with Calcium and PIP2, no inhibitor, Cl2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | | Authors: | Wu, H, Feng, S, Cheng, Y. | | Deposit date: | 2023-06-27 | | Release date: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
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8TAL
 | | TMEM16F, with Calcium and PIP2, no inhibitor, Cl1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | | Authors: | Wu, H, Feng, S, Cheng, Y. | | Deposit date: | 2023-06-27 | | Release date: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
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8SUR
 | | TMEM16F bound with Niclosamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide, ... | | Authors: | Feng, S, Cheng, Y. | | Deposit date: | 2023-05-13 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
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8TAG
 | | TMEM16F, with Calcium and PIP2, no inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | | Authors: | Feng, S, Cheng, Y. | | Deposit date: | 2023-06-27 | | Release date: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
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8SUN
 | | TMEM16F 1PBC | | Descriptor: | 1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, ... | | Authors: | Wu, H, Feng, S, Cheng, Y. | | Deposit date: | 2023-05-12 | | Release date: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
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4RBW
 | | Crystal structure of human alpha-defensin 5, HD5 (Thr7Arg Glu21Arg mutant) | | Descriptor: | CHLORIDE ION, Defensin-5, SULFATE ION | | Authors: | Pazgier, M, Gohain, N, Tolbert, W.D. | | Deposit date: | 2014-09-13 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design of a potent antibiotic peptide based on the active region of human defensin 5.
J.Med.Chem., 58, 2015
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4RBX
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8VZO
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8TU3
 | | Bruton's tyrosine kinase in complex with covalent inhibitor compound 10 | | Descriptor: | 1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 67, 2024
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8TU4
 | | Bruton's tyrosine kinase in complex with covalent inhibitor compound 25 | | Descriptor: | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 67, 2024
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8VZN
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8TU5
 | | Bruton's tyrosine kinase in complex with covalent inhibitor compound 27 | | Descriptor: | 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 67, 2024
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4FGX
 | | Crystal structure of bace1 with novel inhibitor | | Descriptor: | Beta-secretase 1, DI(HYDROXYETHYL)ETHER, Inhibitor (2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-oic acid, ... | | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | | Deposit date: | 2012-06-05 | | Release date: | 2013-01-16 | | Last modified: | 2021-09-15 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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7SVP
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7SXJ
 | | BIO-2895 (BRD0705) bound GSK3beta-axin complex | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta, axin peptide | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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7SXG
 | | BIO-8546 bound GSK3alpha-axin complex | | Descriptor: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Axin peptide, Glycogen synthase kinase-3 alpha | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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7SXF
 | | BIO-2895 (BRD0705) bound GSK3alpha-axin complex | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Axin peptide, CALCIUM ION, ... | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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7SXH
 | | BIO-8546 bound GSK3beta-axin complex | | Descriptor: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Glycogen synthase kinase-3 beta, axin peptide | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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7UAP
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7UAQ
 | | Structure of the SARS-CoV-2 NTD in complex with C1520, local refinement | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C1520 Fab Heavy Chain, ... | | Authors: | Barnes, C.O. | | Deposit date: | 2022-03-13 | | Release date: | 2022-04-27 | | Last modified: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Analysis of memory B cells identifies conserved neutralizing epitopes on the N-terminal domain of variant SARS-Cov-2 spike proteins.
Immunity, 55, 2022
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7UAR
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4HHY
 | | Crystal structure of PARP catalytic domain in complex with novel inhibitors | | Descriptor: | (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one, DI(HYDROXYETHYL)ETHER, Poly [ADP-ribose] polymerase 1, ... | | Authors: | Liu, Q.F, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-10-10 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3637 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
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3WY7
 | | Crystal structure of Mycobacterium smegmatis 7-Keto-8-aminopelargonic acid (KAPA) synthase BioF | | Descriptor: | 8-amino-7-oxononanoate synthase | | Authors: | Fan, S.H, Li, D.F, Wang, D.C, Chen, G.J, Zhang, X.E, Bi, L.J. | | Deposit date: | 2014-08-20 | | Release date: | 2014-12-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure and function of Mycobacterium smegmatis 7-keto-8-aminopelargonic acid (KAPA) synthase
Int.J.Biochem.Cell Biol., 58C, 2014
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4HHZ
 | | Crystal structure of PARP catalytic domain in complex with novel inhibitors | | Descriptor: | N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Liu, Q.F, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-10-10 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7199 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
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