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6AY2
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BU of 6ay2 by Molmil
Structure of CathB with covalently linked Compound 28
Descriptor: Cathepsin B, N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
Authors:Kiefer, J.R, Steinbacher, S.
Deposit date:2017-09-07
Release date:2017-12-27
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Peptidomimetic Antibody-Drug Conjugate Linkers with Enhanced Protease Specificity.
J. Med. Chem., 61, 2018
4YP8
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BU of 4yp8 by Molmil
Irak4-inhibitor co-structure
Descriptor: Interleukin-1 receptor-associated kinase 4, N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Authors:Fischmann, T.O.
Deposit date:2015-03-12
Release date:2015-05-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.641 Å)
Cite:Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.
Acs Med.Chem.Lett., 6, 2015
5IG8
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BU of 5ig8 by Molmil
Crystal structure of macrocyclase MdnB from Microcystis aeruginosa MRC
Descriptor: ATP grasp ligase
Authors:Li, K, Condurso, H.L, Bruner, S.D.
Deposit date:2016-02-27
Release date:2016-09-21
Last modified:2016-10-26
Method:X-RAY DIFFRACTION (2.278 Å)
Cite:Structural basis for precursor protein-directed ribosomal peptide macrocyclization.
Nat.Chem.Biol., 12, 2016
4YO6
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BU of 4yo6 by Molmil
Irak4-inhibitor co-structure
Descriptor: Interleukin-1 receptor-associated kinase 4, N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Authors:Fischmann, T.O.
Deposit date:2015-03-11
Release date:2015-05-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.
Acs Med.Chem.Lett., 6, 2015
5IG9
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BU of 5ig9 by Molmil
Crystal structure of macrocyclase MdnC bound with precursor peptide MdnA from Microcystis aeruginosa MRC
Descriptor: ATP grasp ligase, Microviridin
Authors:Li, K, Condurso, H.L, Bruner, S.D.
Deposit date:2016-02-27
Release date:2016-09-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.665 Å)
Cite:Structural basis for precursor protein-directed ribosomal peptide macrocyclization.
Nat.Chem.Biol., 12, 2016
6LNY
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BU of 6lny by Molmil
The co-crystal structure of Severe Acute Respiratory Syndrome Coronavirus 3C-Like Protease with aldehyde M15
Descriptor: (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide, Replicase polyprotein 1a
Authors:Wang, H, Shang, L.Q.
Deposit date:2020-01-02
Release date:2020-05-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.245 Å)
Cite:Comprehensive Insights into the Catalytic Mechanism of Middle East Respiratory Syndrome 3C-Like Protease and Severe Acute Respiratory Syndrome 3C-Like Protease.
Acs Catalysis, 10, 2020
6XP9
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BU of 6xp9 by Molmil
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide IN COMPLEX WITH (S,S)-1
Descriptor: (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, GLYCEROL, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 fusion
Authors:Khan, J.A.
Deposit date:2020-07-08
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Structure-based amelioration of PXR transactivation in a novel series of macrocyclic allosteric inhibitors of HIV-1 integrase.
Bioorg.Med.Chem.Lett., 30, 2020
4Z9P
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BU of 4z9p by Molmil
Crystal structure of Ebola virus nucleoprotein core domain at 1.8A resolution
Descriptor: Nucleoprotein
Authors:Guo, Y, Dong, S.S, Yang, P, Li, G.B, Liu, B.C, Yang, C, Rao, Z.H.
Deposit date:2015-04-11
Release date:2015-05-20
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.792 Å)
Cite:Insight into the Ebola virus nucleocapsid assembly mechanism: crystal structure of Ebola virus nucleoprotein core domain at 1.8 A resolution.
Protein Cell, 6, 2015
6A72
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BU of 6a72 by Molmil
Copper transporter protein
Descriptor: ATP7B protein, CALCIUM ION, dioxo(di-mu-sulfide)dimolybdenum
Authors:Chen, W.B.
Deposit date:2018-07-01
Release date:2019-04-03
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Tetrathiomolybdate induces dimerization of the metal-binding domain of ATPase and inhibits platination of the protein.
Nat Commun, 10, 2019
6N9T
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BU of 6n9t by Molmil
Structure of a peptide-based photo-affinity cross-linker with Herceptin Fc
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin G1 FC, ...
Authors:Sadowsky, J, Ultsch, M, Vance, N, Wang, W.
Deposit date:2018-12-04
Release date:2019-01-16
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.576 Å)
Cite:Development, Optimization, and Structural Characterization of an Efficient Peptide-Based Photoaffinity Cross-Linking Reaction for Generation of Homogeneous Conjugates from Wild-Type Antibodies.
Bioconjug. Chem., 30, 2019
6AH3
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BU of 6ah3 by Molmil
Cryo-EM structure of yeast Ribonuclease P with pre-tRNA substrate
Descriptor: MAGNESIUM ION, RNases MRP/P 32.9 kDa subunit, Ribonuclease P RNA, ...
Authors:Lan, P, Tan, M, Wu, J, Lei, M.
Deposit date:2018-08-16
Release date:2018-10-17
Last modified:2019-11-06
Method:ELECTRON MICROSCOPY (3.48 Å)
Cite:Structural insight into precursor tRNA processing by yeast ribonuclease P.
Science, 362, 2018
8HNA
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BU of 8hna by Molmil
Crystal structure of N-terminal fragment (20-221aa) of human SCARF1
Descriptor: Scavenger receptor class F member 1
Authors:Wang, Y, He, Y, Li, G.
Deposit date:2022-12-07
Release date:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of N-terminal of SCARF1 at 2.6 Angstroms resolution
To Be Published
5YQX
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BU of 5yqx by Molmil
Crystal Structure Analysis of the BRD4
Descriptor: (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ...
Authors:Xue, X, Zhang, Y, Wang, C, Song, M.
Deposit date:2017-11-08
Release date:2018-11-28
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.
Eur.J.Med.Chem., 152, 2018
8J6T
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BU of 8j6t by Molmil
Cryo-EM structure of the double CAF-1 bound right-handed Di-tetrasome
Descriptor: Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, Histone H3.1, ...
Authors:Liu, C.P, Yu, Z.Y, Xu, R.M.
Deposit date:2023-04-26
Release date:2023-08-16
Last modified:2023-09-06
Method:ELECTRON MICROSCOPY (6.6 Å)
Cite:Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
8J6S
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BU of 8j6s by Molmil
Cryo-EM structure of the single CAF-1 bound right-handed Di-tetrasome
Descriptor: Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, Histone H3.1, ...
Authors:Liu, C.P, Yu, Z.Y, Xu, R.M.
Deposit date:2023-04-26
Release date:2023-08-16
Last modified:2023-09-06
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
5HD0
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BU of 5hd0 by Molmil
BACE-1 in complex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-04
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDU
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BU of 5hdu by Molmil
BACE-1 incomplex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDV
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BU of 5hdv by Molmil
BACE-1 incomplex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
4NXL
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BU of 4nxl by Molmil
Dibenzothiophene monooxygenase (DszC) from Rhodococcus erythropolis
Descriptor: DszC
Authors:Zhang, L, Duan, X, Li, X, Rao, Z.
Deposit date:2013-12-09
Release date:2014-07-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural insights into the stabilization of active, tetrameric DszC by its C-terminus.
Proteins, 82, 2014
8IQF
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BU of 8iqf by Molmil
Cryo-EM structure of the dimeric human CAF1-H3-H4 complex
Descriptor: Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, Histone H3.1, ...
Authors:Liu, C.P, Yu, Z.Y, Xu, R.M.
Deposit date:2023-03-16
Release date:2023-08-16
Last modified:2023-09-06
Method:ELECTRON MICROSCOPY (4.6 Å)
Cite:Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
8IQG
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BU of 8iqg by Molmil
Cryo-EM structure of the monomeric human CAF1-H3-H4 complex
Descriptor: Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, Histone H3.1, ...
Authors:Liu, C.P, Yu, Z.Y, Xu, R.M.
Deposit date:2023-03-16
Release date:2023-08-16
Last modified:2023-09-06
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
5HE7
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BU of 5he7 by Molmil
BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
Descriptor: (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HE5
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BU of 5he5 by Molmil
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDZ
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BU of 5hdz by Molmil
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylthio)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile, Beta-secretase 1
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDX
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BU of 5hdx by Molmil
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile, Beta-secretase 1
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016

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数据于2024-06-12公开中

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