Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
8V8G
DownloadVisualize
BU of 8v8g by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-196) in complex with ensitrelvir (ESV)
Descriptor: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
Authors:Kovalevsky, A, Coates, L.
Deposit date:2023-12-05
Release date:2024-05-29
Last modified:2024-06-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease.
J.Mol.Biol., 436, 2024
8V7T
DownloadVisualize
BU of 8v7t by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199)
Descriptor: Non-structural protein 7
Authors:Kovalevsky, A, Coates, L.
Deposit date:2023-12-04
Release date:2024-05-29
Last modified:2024-06-12
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease.
J.Mol.Biol., 436, 2024
8V8E
DownloadVisualize
BU of 8v8e by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199-6H) in complex with ensitrelvir (ESV)
Descriptor: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, peptide
Authors:Kovalevsky, A, Coates, L.
Deposit date:2023-12-05
Release date:2024-05-29
Last modified:2024-06-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease.
J.Mol.Biol., 436, 2024
8V7W
DownloadVisualize
BU of 8v7w by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain C145A precursor, residues nsp4(-6)-1-199-6H
Descriptor: Replicase polyprotein 1ab
Authors:Kovalevsky, A, Coates, L.
Deposit date:2023-12-04
Release date:2024-05-29
Last modified:2024-06-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease.
J.Mol.Biol., 436, 2024
8GFO
DownloadVisualize
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
Last modified:2024-05-22
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
DownloadVisualize
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
Last modified:2024-05-22
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
DownloadVisualize
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
Last modified:2024-05-22
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
DownloadVisualize
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
Last modified:2024-05-22
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
DownloadVisualize
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
Last modified:2024-05-22
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
DownloadVisualize
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
DownloadVisualize
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
DownloadVisualize
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
7SI9
DownloadVisualize
BU of 7si9 by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332
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
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-10-12
Release date:2021-10-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
7JUN
DownloadVisualize
BU of 7jun by Molmil
Joint neutron/X-ray structure of SARS-CoV-2 3CL Mpro at room temperature
Descriptor: 3C-like proteinase
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2020-08-20
Release date:2020-09-02
Last modified:2024-04-03
Method:NEUTRON DIFFRACTION (2.3 Å), X-RAY DIFFRACTION
Cite:Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography.
J.Biol.Chem., 295, 2020
7S4B
DownloadVisualize
BU of 7s4b by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530724963
Descriptor: (2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide, 3C-like proteinase
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-09-08
Release date:2021-09-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.
Acs Pharmacol Transl Sci, 5, 2022
7S3S
DownloadVisualize
BU of 7s3s by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530724813
Descriptor: 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide, 3C-like proteinase
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-09-08
Release date:2021-09-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.
Acs Pharmacol Transl Sci, 5, 2022
7S3K
DownloadVisualize
BU of 7s3k by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530718726
Descriptor: 2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide, 3C-like proteinase
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-09-07
Release date:2021-09-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.
Acs Pharmacol Transl Sci, 5, 2022
6PU8
DownloadVisualize
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
DownloadVisualize
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
8E4R
DownloadVisualize
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
8E4J
DownloadVisualize
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
8DMD
DownloadVisualize
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
7LTJ
DownloadVisualize
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
6U34
DownloadVisualize
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
DownloadVisualize
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

225158

PDB entries from 2024-09-18

PDB statisticsPDBj update infoContact PDBjnumon