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3TE4
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BU of 3te4 by Molmil
Crystal structure of dopamine N Acetyltransferase in complex with acetyl-COA from Drosophila Melanogaster
Descriptor: ACETYL COENZYME *A, Dopamine N acetyltransferase, isoform A
Authors:Cheng, K.C, Huang, S.H, Lyu, P.C.
Deposit date:2011-08-12
Release date:2012-07-11
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Crystal structure of the dopamine N-acetyltransferase-acetyl-CoA complex provides insights into the catalytic mechanism
Biochem.J., 446, 2012
5GI8
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BU of 5gi8 by Molmil
Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-dopamine
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, COENZYME A, Dopamine N-acetyltransferase, ...
Authors:Yang, Y.C, Lin, S.J, Cheng, K.C, Cheng, H.C, Lyu, P.C.
Deposit date:2016-06-22
Release date:2017-07-05
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-dopamine
To Be Published
4EIB
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BU of 4eib by Molmil
Crystal Structure of Circular Permuted CBM21 (CP90) Gives Insight into the Altered Selectivity on Carbohydrate Binding.
Descriptor: ACETATE ION, AMMONIUM ION, CHLORIDE ION, ...
Authors:Stephen, P, Cheng, K.C, Lyu, P.C.
Deposit date:2012-04-05
Release date:2012-12-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Crystal structure of circular permuted RoCBM21 (CP90): dimerisation and proximity of binding sites
Plos One, 7, 2012
3HVL
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BU of 3hvl by Molmil
Tethered PXR-LBD/SRC-1p complexed with SR-12813
Descriptor: Pregnane X receptor, Linker, Steroid receptor coactivator 1, ...
Authors:Lesburg, C.A, Wang, W, Prosise, W.W, Chen, J, Taremi, S.S, Le, H.V, Madison, V, Cui, X, Thomas, A, Cheng, K.C.
Deposit date:2009-06-16
Release date:2009-08-04
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Construction and characterization of a fully active PXR/SRC-1 tethered protein with increased stability
Protein Eng.Des.Sel., 21, 2008
3KNX
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BU of 3knx by Molmil
HCV NS3 protease domain with P1-P3 macrocyclic ketoamide inhibitor
Descriptor: (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ...
Authors:Venkatraman, S, Velazquez, F, Wu, W, Blackman, M, Chen, K.X, Bogen, S, Nair, L, Tong, X, Chase, R, Hart, A, Agrawal, S, Pichardo, J, Prongay, A, Cheng, K.-C, Girijavallabhan, V, Piwinski, J, Shih, N.-Y, Njoroge, F.G.
Deposit date:2009-11-12
Release date:2010-10-27
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery and structure-activity relationship of P1-P3 ketoamide derived macrocyclic inhibitors of hepatitis C virus NS3 protease.
J.Med.Chem., 52, 2009
5GI7
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BU of 5gi7 by Molmil
Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-phenylethylamine
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, COENZYME A, Dopamine N-acetyltransferase, ...
Authors:Yang, Y.C, Lin, S.J, Cheng, K.C, Cheng, H.C, Lyu, P.C.
Deposit date:2016-06-22
Release date:2017-07-05
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:An essential role of acetyl coenzyme A in the catalytic cycle of insect arylalkylamine N-acetyltransferase.
Commun Biol, 3, 2020
5GI9
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BU of 5gi9 by Molmil
Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-Tryptamine
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, COENZYME A, Dopamine N-acetyltransferase, ...
Authors:Yang, Y.C, Lin, S.J, Cheng, K.C, Cheng, H.C, Lyu, P.C.
Deposit date:2016-06-22
Release date:2017-07-05
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:An essential role of acetyl coenzyme A in the catalytic cycle of insect arylalkylamine N-acetyltransferase.
Commun Biol, 3, 2020
3KN2
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BU of 3kn2 by Molmil
HCV NS3 Protease Domain with ketoamide inhibitor
Descriptor: (1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(prop-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, HCV NS3 Protease Domain, Peptide KK-NS4A-KK, ...
Authors:Nair, L.G, Sannigrahi, M, Pinto, P, Bogen, S, Chen, K.X, Njoroge, G, Prongay, A.
Deposit date:2009-11-11
Release date:2010-01-19
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:P4 capped amides and lactams as HCV NS3 protease inhibitors with improved potency and DMPK profile.
Bioorg.Med.Chem.Lett., 20, 2010
3TYQ
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BU of 3tyq by Molmil
SAR development and discovery of potent indole-based inhibitors of the hepatitis c virus NS5B polymerase
Descriptor: 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase
Authors:Lesburg, C.A, Chen, K.X.
Deposit date:2011-09-26
Release date:2012-02-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Novel Class of Highly Potent Irreversible Hepatitis C Virus NS5B Polymerase Inhibitors.
J.Med.Chem., 55, 2012
3TYV
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BU of 3tyv by Molmil
SAR development and discovery of potent indole-based inhibitors of the hepatitis C virus NS5B polymerase
Descriptor: N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide, PHOSPHATE ION, RNA-directed RNA polymerase
Authors:Lesburg, C.A, Chen, K.X.
Deposit date:2011-09-26
Release date:2012-02-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Activity Relationship (SAR) Development and Discovery of Potent Indole-Based Inhibitors of the Hepatitis C Virus (HCV) NS5B Polymerase.
J.Med.Chem., 55, 2012
3CTB
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BU of 3ctb by Molmil
Tethered PXR-LBD/SRC-1p apoprotein
Descriptor: Pregnane X receptor, Linker, Steroid receptor coactivator 1
Authors:Lesburg, C.A.
Deposit date:2008-04-11
Release date:2008-12-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Construction and characterization of a fully active PXR/SRC-1 tethered protein with increased stability
Protein Eng.Des.Sel., 21, 2008
3LON
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BU of 3lon by Molmil
HCV NS3-4a protease domain with ketoamide inhibitor narlaprevir
Descriptor: (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, Genome polyprotein, ...
Authors:Prongay, A.J.
Deposit date:2010-02-04
Release date:2011-01-19
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Candidate selection and preclinical evaluation culminating in the discovery of Narlaprevir (SCH 900518): A potent, selective and orally efficacious second generation HCV NS3 serine protease inhibitor
To be Published
3LOX
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BU of 3lox by Molmil
HCV NS3-4a protease domain with a ketoamide inhibitor derivative of Boceprevir bound
Descriptor: (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ...
Authors:Prongay, A.J.
Deposit date:2010-02-04
Release date:2011-02-23
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:The introduction of P4 substituted 1-methylcyclohexyl groups into Boceprevir: a change in direction in the search for a second generation HCV NS3 protease inhibitor.
Bioorg.Med.Chem.Lett., 20, 2010

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PDB entries from 2024-03-27

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