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8UZ1
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BU of 8uz1 by Molmil
Straight actin filament from Arp2/3 branch junction sample (ADP-BeFx)
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ...
Authors:Chavali, S.S, Chou, S.Z, Sindelar, C.V.
Deposit date:2023-11-14
Release date:2024-01-31
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Cryo-EM structures reveal how phosphate release from Arp3 weakens actin filament branches formed by Arp2/3 complex.
Nat Commun, 15, 2024
4ZHG
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BU of 4zhg by Molmil
Siderocalin-mediated recognition and cellular uptake of actinides
Descriptor: AMERICIUM ION, CHLORIDE ION, GLYCEROL, ...
Authors:Allred, B.E, Rupert, P.B, Gauny, S.S, An, D.D, Ralston, C.Y, Sturzbecher-Hoehne, M, Strong, R.K, Abergel, R.J.
Deposit date:2015-04-24
Release date:2015-08-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Siderocalin-mediated recognition, sensitization, and cellular uptake of actinides.
Proc.Natl.Acad.Sci.USA, 112, 2015
3MNS
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BU of 3mns by Molmil
Investigation of global and local effects of radiation damage on porcine pancreatic elastase. Third stage of radiation damage
Descriptor: Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION
Authors:Petrova, T, Ginell, S, Kim, Y, Joachimiak, G, Joachimiak, A.
Deposit date:2010-04-22
Release date:2010-05-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.497 Å)
Cite:X-ray-induced deterioration of disulfide bridges at atomic resolution.
Acta Crystallogr.,Sect.D, 66, 2010
3MO6
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BU of 3mo6 by Molmil
Investigation of global and local effects of radiation damage on porcine pancreatic elastase. Sixth stage of radiation damage
Descriptor: Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION
Authors:Petrova, T, Ginell, S, Kim, Y, Joachimiak, G, Joachimiak, A.
Deposit date:2010-04-22
Release date:2010-05-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:X-ray-induced deterioration of disulfide bridges at atomic resolution.
Acta Crystallogr.,Sect.D, 66, 2010
6R3D
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BU of 6r3d by Molmil
Crystal structure of di-phosphorylated human CLK1 in complex with 4-(6,7-dichloro-1H-indol-3-yl)pyrimidin-2-amine
Descriptor: 4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine, Dual specificity protein kinase CLK1
Authors:Livnah, O, Domovich, Y.
Deposit date:2019-03-20
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal structure of di-phosphorylated human CLK1 in complex with 4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine
To Be Published
3MOC
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BU of 3moc by Molmil
Investigation of global and local effects of radiation damage on porcine pancreatic elastase. Eighth stage of radiation damage
Descriptor: Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION
Authors:Petrova, T, Ginell, S, Kim, Y, Joachimiak, G, Joachimiak, A.
Deposit date:2010-04-22
Release date:2010-05-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:X-ray-induced deterioration of disulfide bridges at atomic resolution.
Acta Crystallogr.,Sect.D, 66, 2010
8UTL
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BU of 8utl by Molmil
Bovine trypsin in complex with Thr3Dap mutated microviridin J
Descriptor: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
Authors:Chen, W, Bruner, S.D.
Deposit date:2023-10-31
Release date:2024-02-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Alternative Linkage Chemistries in the Chemoenzymatic Synthesis of Microviridin-Based Cyclic Peptides.
Org.Lett., 26, 2024
4ZPF
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BU of 4zpf by Molmil
BACE1 in complex with 8-(3-((1-aminopropan-2-yl)oxy)benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Descriptor: 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
4ZIP
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BU of 4zip by Molmil
HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand)
Descriptor: CHLORIDE ION, GLYCEROL, N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2015-04-28
Release date:2015-07-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands.
Bioorg.Med.Chem.Lett., 25, 2015
8UV0
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BU of 8uv0 by Molmil
Discovery of (4-Pyrazolyl)-2-Aminopyrimidines as Potent and Selective Inhibitors of Cyclin-Dependent Kinase 2
Descriptor: 1-{(4M)-4-[2-{[1-(cyclopropanesulfonyl)piperidin-4-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-2-methylpropan-2-ol, Cyclin-dependent kinase 2
Authors:Deller, M.C, Epling, L.B.
Deposit date:2023-11-02
Release date:2024-02-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of (4-Pyrazolyl)-2-aminopyrimidines as Potent and Selective Inhibitors of Cyclin-Dependent Kinase 2.
J.Med.Chem., 67, 2024
4ZK5
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BU of 4zk5 by Molmil
MAP4K4 in complex with inhibitor GNE-495
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide, MAGNESIUM ION, ...
Authors:Harris, S.F, Wu, P, Coons, M.
Deposit date:2015-04-29
Release date:2015-09-02
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Structure-Based Design of GNE-495, a Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis.
Acs Med.Chem.Lett., 6, 2015
3MSK
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BU of 3msk by Molmil
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
Descriptor: 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide, Beta-secretase 1, GLYCEROL, ...
Authors:Smith, M.A, Madden, J.M, Barker, J, Godemann, R, Kraemer, J, Hallett, D.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3LZU
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BU of 3lzu by Molmil
Crystal Structure of a Nelfinavir Resistant HIV-1 CRF01_AE Protease variant (N88S) in Complex with the Protease Inhibitor Darunavir.
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, HIV-1 protease
Authors:Schiffer, C.A, Bandaranayake, R.M.
Deposit date:2010-03-01
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
8UYF
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BU of 8uyf by Molmil
Structure of nucleotide-free Pediculus humanus (Ph) PINK1 dimer
Descriptor: Serine/threonine-protein kinase Pink1, mitochondrial
Authors:Gan, Z.Y, Kirk, N.S, Leis, A, Komander, D.
Deposit date:2023-11-13
Release date:2024-01-31
Method:ELECTRON MICROSCOPY (2.75 Å)
Cite:Interaction of PINK1 with nucleotides and kinetin.
Sci Adv, 10, 2024
8UN4
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BU of 8un4 by Molmil
KRAS-G13D-GDP in complex with Cpd36 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(4-((dimethylamino)methyl)-5-methylpyridin-2-yl)prop-2-en-1-one)
Descriptor: (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-{4-[(dimethylamino)methyl]-5-methylpyridin-2-yl}prop-2-en-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Ultsch, M.H.
Deposit date:2023-10-18
Release date:2023-12-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
3MSL
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BU of 3msl by Molmil
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
Descriptor: (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide, Beta-secretase 1, IODIDE ION
Authors:Smith, M, Madden, J, Barker, J.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3M0R
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BU of 3m0r by Molmil
Crystal Structure of the R21D mutant of alpha-spectrin SH3 domain. Crystal obtained in ammonium sulphate at pH 6.
Descriptor: SULFATE ION, Spectrin alpha chain, brain
Authors:Gavira, J.A, Camara-Artigas, A.
Deposit date:2010-03-03
Release date:2011-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Understanding the polymorphic behaviour of a mutant of the alpha-spectrin SH3 domain by means of two 1.1 A structures
Acta Crystallogr.,Sect.D, 2011
8UO7
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BU of 8uo7 by Molmil
Bovine trypsin in complex with deacetylated wild type microviridin J
Descriptor: CALCIUM ION, Cationic trypsin, Deacetylated wildtype microviridin J, ...
Authors:Chen, W, Bruner, S.D.
Deposit date:2023-10-19
Release date:2024-02-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Alternative Linkage Chemistries in the Chemoenzymatic Synthesis of Microviridin-Based Cyclic Peptides.
Org.Lett., 26, 2024
4ZLS
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BU of 4zls by Molmil
HIV-1 wild Type protease with GRL-096-13A (a Boc-derivative P2-Ligand, 3,-5-dimethylbiphenyl P1-Ligand)
Descriptor: ACETATE ION, CHLORIDE ION, Protease, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2015-05-01
Release date:2015-07-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Structure-Based Design of Potent HIV-1 Protease Inhibitors with Modified P1-Biphenyl Ligands: Synthesis, Biological Evaluation, and Enzyme-Inhibitor X-ray Structural Studies.
J.Med.Chem., 58, 2015
4ZJJ
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BU of 4zjj by Molmil
PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide
Descriptor: (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide, MAGNESIUM ION, Serine/threonine-protein kinase PAK 1
Authors:Gutmann, S, Rummel, G.
Deposit date:2015-04-29
Release date:2015-06-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
6R5G
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BU of 6r5g by Molmil
C-SH2 domain of SHP-2 in complex with phospho-ITSM of PD-1
Descriptor: ITSM, Tyrosine-protein phosphatase non-receptor type 11
Authors:Marasco, M.
Deposit date:2019-03-25
Release date:2020-02-05
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Molecular mechanism of SHP2 activation by PD-1 stimulation.
Sci Adv, 6, 2020
4ZMT
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BU of 4zmt by Molmil
Crystal structure of human P-cadherin (ss-X-dimer-long)
Descriptor: CALCIUM ION, Cadherin-3
Authors:Caaveiro, J.M.M, Kudo, S, Tsumoto, K.
Deposit date:2015-05-04
Release date:2016-09-07
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Adhesive Dimerization of Human P-Cadherin Catalyzed by a Chaperone-like Mechanism
Structure, 24, 2016
6RGI
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BU of 6rgi by Molmil
Partially unfolded cytochrome c in complex with sulfonatocalix[6]arene
Descriptor: Cytochrome c iso-1, HEME C, IMIDAZOLE, ...
Authors:Engilberge, S, Rennie, M.L, Crowley, P.B.
Deposit date:2019-04-16
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Calixarene capture of partially unfolded cytochrome c.
Febs Lett., 593, 2019
4ZLO
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BU of 4zlo by Molmil
Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1
Descriptor: 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine, GLYCEROL, Serine/threonine-protein kinase PAK 1
Authors:Bellamacina, C.R, Bussiere, D.E.
Deposit date:2015-05-01
Release date:2015-08-05
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
8VZ7
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BU of 8vz7 by Molmil
Crystal Structure of Human Cytochrome P450 2C9*27 (R150L) Genetic Variant in Complex with the Drug Losartan
Descriptor: Cytochrome P450 2C9, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Shah, M.B.
Deposit date:2024-02-11
Release date:2024-06-12
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Structural and biophysical analysis of cytochrome P450 2C9*14 and *27 variants in complex with losartan.
J.Inorg.Biochem., 258, 2024

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數據於2024-08-07公開中

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