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8GFO
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BU of 8gfo by Molmil
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with GC373
Descriptor: 3C-like proteinase nsp5, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Kovalevsky, A, Coates, L.
Deposit date:2023-03-08
Release date:2023-07-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
8GFK
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BU of 8gfk by Molmil
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304
Descriptor: 3C-like proteinase nsp5
Authors:Kovalevsky, A, Coates, L.
Deposit date:2023-03-08
Release date:2023-07-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
8GFN
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BU of 8gfn by Molmil
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with BBH1
Descriptor: (1R,2S,5S)-N-{(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Kovalevsky, A, Coates, L.
Deposit date:2023-03-08
Release date:2023-07-12
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
8GFR
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BU of 8gfr by Molmil
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with NBH2
Descriptor: (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Kovalevsky, A, Coates, L.
Deposit date:2023-03-08
Release date:2023-07-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
8GFU
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BU of 8gfu by Molmil
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with nirmatrelvir (NMV)
Descriptor: 3C-like proteinase nsp5, Nirmatrelvir
Authors:Kovalevsky, A, Coates, L.
Deposit date:2023-03-08
Release date:2023-07-12
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
6BBS
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BU of 6bbs by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide
Descriptor: (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION
Authors:Kovalevsky, A, Aggarwal, M, McKenna, R.
Deposit date:2017-10-19
Release date:2018-02-28
Last modified:2024-03-13
Method:NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
Cite:"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
6BCC
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BU of 6bcc by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with ethoxzolamide
Descriptor: 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Kovalevsky, A, McKenna, R, Aggarwal, M.
Deposit date:2017-10-20
Release date:2018-02-28
Last modified:2023-10-04
Method:NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
Cite:"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
6BC9
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BU of 6bc9 by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide
Descriptor: (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION
Authors:Kovalevsky, A, McKenna, R, Aggarwal, M.
Deposit date:2017-10-20
Release date:2018-02-28
Last modified:2023-10-04
Method:NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
Cite:"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
7UJU
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BU of 7uju by Molmil
Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2022-03-31
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.
Commun Biol, 5, 2022
7UJ9
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BU of 7uj9 by Molmil
Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-199)
Descriptor: 3C-like proteinase nsp5
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2022-03-30
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.
Commun Biol, 5, 2022
7UJG
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BU of 7ujg by Molmil
Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with GC-376
Descriptor: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2022-03-30
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.
Commun Biol, 5, 2022
7UKK
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BU of 7ukk by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease in complex with GC-376
Descriptor: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2022-04-01
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.
Commun Biol, 5, 2022
6PU8
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BU of 6pu8 by Molmil
Room temperature X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate of keto-darunavir
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate, HIV-1 protease
Authors:Kovalevsky, A, Das, A.
Deposit date:2019-07-17
Release date:2020-06-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design.
Acs Omega, 5, 2020
6PTP
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BU of 6ptp by Molmil
Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1
Descriptor: HIV-1 Protease, N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide
Authors:Kovalevsky, A, Das, A.
Deposit date:2019-07-16
Release date:2020-06-10
Last modified:2023-10-25
Method:NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION
Cite:Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design.
Acs Omega, 5, 2020
7LTJ
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BU of 7ltj by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040
Descriptor: 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-02-19
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
J.Chem.Inf.Model., 62, 2022
8DMD
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BU of 8dmd by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound ZZ4461624291
Descriptor: 1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one, 3C-like proteinase
Authors:Kovalevsky, A, Coates, L, Kneller, D.W.
Deposit date:2022-07-08
Release date:2023-05-17
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
7N8C
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BU of 7n8c by Molmil
Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040
Descriptor: 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-06-14
Release date:2021-06-23
Last modified:2023-10-25
Method:NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION
Cite:Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
6D4L
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BU of 6d4l by Molmil
Joint X-ray/neutron structure of DNA oligonucleotide d(GTGGCCAC)2 with 2'-SeCH3 modification on Cyt5
Descriptor: DNA (5'-D(*GP*TP*GP*GP*(CSL)P*CP*AP*C)-3'), MAGNESIUM ION
Authors:Kovalevsky, A, Huang, Z, Vandavasi, V.G.
Deposit date:2018-04-18
Release date:2018-10-17
Last modified:2023-10-04
Method:NEUTRON DIFFRACTION (1.56 Å), X-RAY DIFFRACTION
Cite:Temperature-Induced Replacement of Phosphate Proton with Metal Ion Captured in Neutron Structures of A-DNA.
Structure, 26, 2018
6D54
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BU of 6d54 by Molmil
Low Temperature joint X-ray/neutron structure of DNA oligonucleotide d(GTGGCCAC)2 with 2'-SeCH3 modification on Cyt5
Descriptor: DNA (5'-D(*GP*TP*GP*GP*(CSL)P*CP*AP*C)-3'), MAGNESIUM ION
Authors:Kovalevsky, A, Huang, Z, Vandavasi, V.G.
Deposit date:2018-04-19
Release date:2018-10-17
Last modified:2023-10-04
Method:NEUTRON DIFFRACTION (1.65 Å), X-RAY DIFFRACTION
Cite:Temperature-Induced Replacement of Phosphate Proton with Metal Ion Captured in Neutron Structures of A-DNA.
Structure, 26, 2018
6E21
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BU of 6e21 by Molmil
Joint X-ray/neutron structure of PKAc with products Sr2-ADP and phosphorylated peptide SP20
Descriptor: ADENOSINE-5'-DIPHOSPHATE, STRONTIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Kovalevsky, A, Gerlits, O.O, Taylor, S.
Deposit date:2018-07-10
Release date:2019-04-03
Last modified:2023-10-25
Method:NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
Cite:Zooming in on protons: Neutron structure of protein kinase A trapped in a product complex.
Sci Adv, 5, 2019
6U34
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BU of 6u34 by Molmil
Binary complex of native hAChE with oxime reactivator RS194B
Descriptor: (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ...
Authors:Kovalevsky, A, Gerlits, O, Radic, Z.
Deposit date:2019-08-21
Release date:2020-02-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
6U37
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BU of 6u37 by Molmil
Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B
Descriptor: (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ...
Authors:Kovalevsky, A, Gerlits, O, Radic, Z.
Deposit date:2019-08-21
Release date:2020-02-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
6U3P
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BU of 6u3p by Molmil
Binary complex of native hAChE with oxime reactivator LG-703
Descriptor: (2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide], Acetylcholinesterase, DIMETHYL SULFOXIDE
Authors:Kovalevsky, A, Gerlits, O, Radic, Z.
Deposit date:2019-08-22
Release date:2020-02-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3 Å)
Cite:Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
8E4J
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BU of 8e4j by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant
Descriptor: Replicase polyprotein 1ab
Authors:Coates, L, Kneller, D.W, Kovalevsky, A.
Deposit date:2022-08-18
Release date:2022-11-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Main Protease Active Site Mutants and Miniprecursor.
J.Mol.Biol., 434, 2022
8E4R
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BU of 8e4r by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant in complex with GC373
Descriptor: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1ab
Authors:Coates, L, Kneller, D.W, Kovalevsky, A.
Deposit date:2022-08-18
Release date:2022-11-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Main Protease Active Site Mutants and Miniprecursor.
J.Mol.Biol., 434, 2022

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PDB entries from 2024-03-27

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