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PDB: 395 results
7MB4
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SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp4/5 (P6-P1)
Descriptor: 3C-like proteinase, THR-SER-ALA-VAL-LEU-GLN
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB8
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SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp8/9 (P6-P1)
Descriptor: 3C-like proteinase, SER-ALA-VAL-LYS-LEU-GLN
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB5
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SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp5/6 (P6-P1)
Descriptor: 3C-like proteinase, SER-GLY-VAL-THR-PHE-GLN
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
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
7MB6
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BU of 7mb6 by Molmil
SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp6/7 (P6-P1)
Descriptor: 3C-like proteinase, LYS-VAL-ALA-THR-VAL-GLN
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB7
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BU of 7mb7 by Molmil
SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp7/8 (P6-P1)
Descriptor: 3C-like proteinase, ASN-ARG-ALA-THR-LEU-GLN
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
3EM6
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Crystal structure of I50L/A71V mutant of hiv-1 protease in complex with 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, PHOSPHATE ION, ...
Authors:Royer, C.J, King, N.M, Prabu-Jeyabalan, M, Ng, C, Nalivaika, E.A, Schiffer, C.A.
Deposit date:2008-09-23
Release date:2009-09-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Kinetic and structural studies on atazanavir specific I50L drug-resistant HIV-1 protease mutant.
To be Published
7MB3
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SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145
Descriptor: 3C-like proteinase, N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145
To Be Published
7LEF
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BU of 7lef by Molmil
HIV-1 Protease WT (NL4-3) in Complex with PU7 (LR3-67)
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
Deposit date:2021-01-14
Release date:2022-01-26
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
2MZZ
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NMR structure of APOBEC3G NTD variant, sNTD
Descriptor: Apolipoprotein B mRNA-editing enzyme, catalytic polypeptide-like 3G variant, ZINC ION
Authors:Kouno, T, Luengas, E.M, Shigematu, M, Shandilya, S.M.D, Zhang, J, Chen, L, Hara, M, Schiffer, C.A, Harris, R.S, Matsuo, H.
Deposit date:2015-02-28
Release date:2015-05-13
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structure of the Vif-binding domain of the antiviral enzyme APOBEC3G.
Nat.Struct.Mol.Biol., 22, 2015
7MAD
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HIV-1 Protease (I84V) in Complex with PD5 (LR4-22)
Descriptor: Protease, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:HIV-1 Protease (I84V) in Complex with PD5 (LR4-22)
To Be Published
7M9Q
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HIV-1 Protease WT (NL4-3) in Complex with LR4-33
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.952 Å)
Cite:HIV-1 Protease WT (NL4-3) in Complex with LR4-33
To Be Published
7MAL
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HIV-1 Protease (I84V) in Complex with PU8 (LR4-06)
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.898 Å)
Cite:HIV-1 Protease (I84V) in Complex with PU8 (LR4-06)
To Be Published
7MAO
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HIV-1 Protease (I84V) in Complex with PU10 (LR4-07)
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.861 Å)
Cite:HIV-1 Protease (I84V) in Complex with PU10 (LR4-07)
To Be Published
7MAI
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HIV-1 Protease (I84V) in Complex with PU5 (LR4-47)
Descriptor: Protease, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:HIV-1 Protease (I84V) in Complex with PU5 (LR4-47)
To Be Published
7MAC
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BU of 7mac by Molmil
HIV-1 Protease (I84V) in Complex with PD4 (LR4-23)
Descriptor: Protease, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:HIV-1 Protease (I84V) in Complex with PD4 (LR4-23)
To Be Published
7M9R
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BU of 7m9r by Molmil
HIV-1 Protease WT (NL4-3) in Complex with LR4-44
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.891 Å)
Cite:HIV-1 Protease WT (NL4-3) in Complex with LR4-44
To Be Published
7M9O
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HIV-1 Protease (I84V) in Complex with LR3-48
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.895 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
7M9K
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HIV-1 Protease WT (NL4-3) in Complex with LR3-48
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.838 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
7M9M
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BU of 7m9m by Molmil
HIV-1 Protease WT (NL4-3) in Complex with LR3-55
Descriptor: Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
7MAK
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BU of 7mak by Molmil
HIV-1 Protease (I84V) in Complex with PU7 (LR3-67)
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.972 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
7MAJ
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BU of 7maj by Molmil
HIV-1 Protease (I84V) in Complex with PU6 (LR3-66)
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.871 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
7MAG
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BU of 7mag by Molmil
HIV-1 Protease (I84V) in Complex with PU3 (LR3-69)
Descriptor: Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
7M9N
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HIV-1 Protease (I84V) in Complex with LR3-68
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
7M9P
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HIV-1 Protease (I84V) in Complex with LR3-55
Descriptor: Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.819 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
7M9I
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HIV-1 Protease (I84V) in Complex with LR2-26
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.817 Å)
Cite:HIV-1 Protease (I84V) in Complex with LR2-26
To Be Published

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