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7TA4
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BU of 7ta4 by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 9/10
Descriptor: 3C-like proteinase, Nonstructural protein 9/10
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-20
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7T9Y
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BU of 7t9y by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 8/9
Descriptor: 3C-like proteinase, GLYCEROL, Nonstructural protein 8/9
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-20
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TA7
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BU of 7ta7 by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 10/11
Descriptor: 3C-like proteinase, GLYCEROL, Nonstructural protein 10/11
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-20
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7T8R
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BU of 7t8r by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 7/8
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase, GLYCEROL, ...
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-16
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TB2
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BU of 7tb2 by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 12/13
Descriptor: 3C-like proteinase, Nonstructural protein 12/13
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-21
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TC4
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BU of 7tc4 by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 15/16
Descriptor: 3C-like proteinase, GLYCEROL, Nonstructural protein 15/16
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-22
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TBT
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BU of 7tbt by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 13/14
Descriptor: 3C-like proteinase, Nonstructural protein 13/14
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-22
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7T8M
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BU of 7t8m by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 5/6
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-16
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
1TSQ
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BU of 1tsq by Molmil
CRYSTAL STRUCTURE OF AP2V SUBSTRATE VARIANT OF NC-P1 DECAMER PEPTIDE IN COMPLEX WITH V82A/D25N HIV-1 PROTEASE MUTANT
Descriptor: ACETATE ION, AP2V NC-P1 SUBSTRATE PEPTIDE, Pol polyprotein
Authors:Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A.
Deposit date:2004-06-21
Release date:2005-03-29
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis for coevolution of a human immunodeficiency virus type 1 nucleocapsid-p1 cleavage site with a V82A drug-resistant mutation in viral protease
J.Virol., 78, 2004
1T7J
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BU of 1t7j by Molmil
crystal structure of inhibitor amprenavir in complex with a multi-drug resistant variant of HIV-1 protease (L63P/V82T/I84V)
Descriptor: ACETATE ION, Pol Polyprotein, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
Authors:King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigerinck, P.B.T.P, De Bethune, M.-P, Schiffer, C.A.
Deposit date:2004-05-10
Release date:2005-05-10
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor
J.Med.Chem., 48, 2005
1T7I
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BU of 1t7i by Molmil
The structural and thermodynamic basis for the binding of TMC114, a next-generation HIV-1 protease inhibitor.
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, PHOSPHATE ION, ...
Authors:King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigerinck, P.B.T.P, De Bethune, M.-P, Schiffer, C.A.
Deposit date:2004-05-10
Release date:2005-05-10
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor
J.Med.Chem., 48, 2005
1TSU
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BU of 1tsu by Molmil
CRYSTAL STRUCTURE OF DECAMER NCP1 SUBSTRATE PEPTIDE IN COMPLEX WITH WILD-TYPE D25N HIV-1 PROTEASE VARIANT
Descriptor: NC-P1 SUBSTRATE PEPTIDE, Pol polyprotein
Authors:Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A.
Deposit date:2004-06-21
Release date:2005-03-29
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for coevolution of a human immunodeficiency virus type 1 nucleocapsid-p1 cleavage site with a V82A drug-resistant mutation in viral protease
J.Virol., 78, 2004
1T3R
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BU of 1t3r by Molmil
HIV protease wild-type in complex with TMC114 inhibitor
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, PHOSPHATE ION, protease RETROPEPSIN
Authors:King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigernick, P.B, de Bethune, M.P, Schiffer, C.A.
Deposit date:2004-04-27
Release date:2005-05-03
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor
J.Med.Chem., 48, 2005
4WH6
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BU of 4wh6 by Molmil
Crystal structure of HCV NS3/4A protease variant R155K in complex with Asunaprevir
Descriptor: Genome polyprotein, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, SULFATE ION, ...
Authors:Soumana, D.I, Ali, A, Schiffer, C.A.
Deposit date:2014-09-20
Release date:2014-10-08
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease.
Acs Chem.Biol., 9, 2014
4WH8
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BU of 4wh8 by Molmil
Crystal Structure of HCV NS3/4A protease in complex with an Asunaprevir P1-P3 macrocyclic analog.
Descriptor: Genome polyprotein, SULFATE ION, ZINC ION, ...
Authors:Soumana, D.I, Ali, A, Schiffer, C.A.
Deposit date:2014-09-20
Release date:2014-10-15
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.703 Å)
Cite:Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease.
Acs Chem.Biol., 9, 2014
4X25
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BU of 4x25 by Molmil
Structural basis for mutation-induced destabilization of Profilin 1 in ALS
Descriptor: Profilin-1
Authors:Silvas, T.V, Shandilya, S.M.D, Schiffer, C.A.
Deposit date:2014-11-25
Release date:2015-06-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Structural basis for mutation-induced destabilization of profilin 1 in ALS.
Proc. Natl. Acad. Sci. U.S.A., 112, 2015
4X1L
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BU of 4x1l by Molmil
Structural basis for mutation-induced destabilization of Profilin 1 in ALS
Descriptor: PHOSPHATE ION, Profilin-1
Authors:Silvas, T.V, Shandilya, S.M.D, Schiffer, C.A.
Deposit date:2014-11-24
Release date:2015-06-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Structural basis for mutation-induced destabilization of profilin 1 in ALS.
Proc.Natl.Acad.Sci.USA, 112, 2015
4X1M
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BU of 4x1m by Molmil
Structural basis for mutation-induced destabilization of Profilin 1 in ALS
Descriptor: Profilin-1
Authors:Silvas, T.V, Shandilya, S.M.D, Schiffer, C.A.
Deposit date:2014-11-24
Release date:2015-06-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Structural basis for mutation-induced destabilization of profilin 1 in ALS.
Proc. Natl. Acad. Sci. U.S.A., 112, 2015
4XXO
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BU of 4xxo by Molmil
Crystal Structure of Human APOBEC3A
Descriptor: CHLORIDE ION, DNA dC->dU-editing enzyme APOBEC-3A, ZINC ION
Authors:Bohn, M.F, Shandilya, S.M.D, Schiffer, C.A.
Deposit date:2015-01-30
Release date:2015-04-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.843 Å)
Cite:The ssDNA Mutator APOBEC3A Is Regulated by Cooperative Dimerization.
Structure, 23, 2015
2FGV
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BU of 2fgv by Molmil
X-ray crystal structure of HIV-1 Protease T80N variant in complex with the inhibitor saquinavir used to explore the role of invariant Thr80 in HIV-1 protease structure, function, and viral infectivity.
Descriptor: (2S)-2-amino-3-phenylpropane-1,1-diol, 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, ASPARAGINE, ...
Authors:Foulkes, J.E, Prabu-Jeyabalan, M, Cooper, D, Schiffer, C.A.
Deposit date:2005-12-22
Release date:2006-11-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Role of invariant Thr80 in human immunodeficiency virus type 1 protease structure, function, and viral infectivity.
J.Virol., 80, 2006
2FGU
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BU of 2fgu by Molmil
X-ray crystal structure of HIV-1 Protease T80S variant in complex with the inhibitor saquinavir used to explore the role of invariant Thr80 in HIV-1 protease structure, function, and viral infectivity.
Descriptor: (2S)-2-amino-3-phenylpropane-1,1-diol, 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, ASPARAGINE, ...
Authors:Foulkes, J.E, Prabu-Jeyabalan, M, Cooper, D, Schiffer, C.A.
Deposit date:2005-12-22
Release date:2006-11-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Role of invariant Thr80 in human immunodeficiency virus type 1 protease structure, function, and viral infectivity.
J.Virol., 80, 2006
2F3K
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BU of 2f3k by Molmil
Substrate envelope and drug resistance: crystal structure of r01 in complex with wild-type hiv-1 protease
Descriptor: (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE, PHOSPHATE ION, Protease
Authors:Prabu-Jeyabalan, M, King, N.M, Nalivaika, E.A, Heilek-Snyder, G, Cammack, N, Schiffer, C.A.
Deposit date:2005-11-21
Release date:2006-11-21
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.599 Å)
Cite:Substrate envelope and drug resistance: crystal structure of RO1 in complex with wild-type human immunodeficiency virus type 1 protease.
Antimicrob.Agents Chemother., 50, 2006
4LCE
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BU of 4lce by Molmil
CtBP1 in complex with substrate MTOB
Descriptor: 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID, C-terminal-binding protein 1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hilbert, B.J, Schiffer, C.A, Royer Jr, W.E.
Deposit date:2013-06-21
Release date:2014-03-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Crystal structures of human CtBP in complex with substrate MTOB reveal active site features useful for inhibitor design.
Febs Lett., 588, 2014
4LCJ
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BU of 4lcj by Molmil
CtBP2 in complex with substrate MTOB
Descriptor: 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID, C-terminal-binding protein 2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hilbert, B.J, Schiffer, C.A, Royer Jr, W.E.
Deposit date:2013-06-21
Release date:2014-03-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Crystal structures of human CtBP in complex with substrate MTOB reveal active site features useful for inhibitor design.
Febs Lett., 588, 2014
6C2N
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BU of 6c2n by Molmil
Crystal structure of HCV NS3/4A double mutant variant Y56H/D168A in complex with danoprevir
Descriptor: (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS4A COFACTOR-NS3 PROTEIN CHIMERA, SULFATE ION, ...
Authors:Matthew, A.N, Schiffer, C.A.
Deposit date:2018-01-08
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.802 Å)
Cite:Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance
To Be Published

222415

PDB entries from 2024-07-10

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