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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
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., 2024

1C7U

Complex of the DNA binding core domain of the transcription factor MEF2A with a 20mer oligonucleotide
Descriptor:	5'-D(CPTPCPGPGPCPTPAPTPTPAPAPTPAPGPCPCPGPAPG)-3', MYOCYTE-SPECIFIC ENHANCER FACTOR 2A, C4 FORM
Authors:	Clore, G.M, Huang, K.
Deposit date:	2000-03-17
Release date:	2000-03-27
Last modified:	2023-12-27
Method:	SOLUTION NMR
Cite:	Solution structure of the MEF2A-DNA complex: structural basis for the modulation of DNA bending and specificity by MADS-box transcription factors Embo J., 19, 2000

4YE3

Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 with Inhibitor GRL-4410A
Descriptor:	(3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ...
Authors:	Agniswamy, J, Weber, I.T.
Deposit date:	2015-02-23
Release date:	2015-06-10
Last modified:	2023-09-27
Method:	X-RAY DIFFRACTION (1.35 Å)
Cite:	Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20. J.Med.Chem., 58, 2015

4YHQ

Crystal structure of multidrug resistant clinical isolate PR20 with GRL-5010A
Descriptor:	(3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ...
Authors:	Agniswamy, J, Weber, I.T.
Deposit date:	2015-02-27
Release date:	2015-06-10
Last modified:	2023-09-27
Method:	X-RAY DIFFRACTION (1.3 Å)
Cite:	Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20. J.Med.Chem., 58, 2015

3JVY

HIV-1 Protease Mutant G86A with DARUNAVIR
Descriptor:	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, Gag-Pol polyprotein, ...
Authors:	Tie, Y, Weber, I.T.
Deposit date:	2009-09-17
Release date:	2009-12-08
Last modified:	2023-09-06
Method:	X-RAY DIFFRACTION (1.6 Å)
Cite:	Highly conserved glycine 86 and arginine 87 residues contribute differently to the structure and activity of the mature HIV-1 protease Proteins, 78, 2009

3JVW

HIV-1 Protease Mutant G86A with symmetric inhibitor DMP323
Descriptor:	Gag-Pol polyprotein, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE
Authors:	Tie, Y, Weber, I.T.
Deposit date:	2009-09-17
Release date:	2009-12-08
Last modified:	2023-09-06
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Highly conserved glycine 86 and arginine 87 residues contribute differently to the structure and activity of the mature HIV-1 protease Proteins, 78, 2009

3JW2

HIV-1 Protease Mutant G86S with DARUNAVIR
Descriptor:	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, Gag-Pol polyprotein, ...
Authors:	Tie, Y, Weber, I.T.
Deposit date:	2009-09-17
Release date:	2009-12-08
Last modified:	2023-09-06
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Highly conserved glycine 86 and arginine 87 residues contribute differently to the structure and activity of the mature HIV-1 protease Proteins, 78, 2009

1GGR

COMPLEX OF ENZYME IIAGLC AND THE HISTIDINE-CONTAINING PHOSPHOCARRIER PROTEIN HPR FROM ESCHERICHIA COLI NMR, RESTRAINED REGULARIZED MEAN STRUCTURE
Descriptor:	PHOSPHITE ION, PHOSPHOCARRIER PROTEIN HPR, PTS SYSTEM, ...
Authors:	Clore, G.M, Wang, G.
Deposit date:	2000-09-18
Release date:	2000-11-15
Last modified:	2023-12-27
Method:	SOLUTION NMR
Cite:	Solution structure of the phosphoryl transfer complex between the signal transducing proteins HPr and IIA(glucose) of the Escherichia coli phosphoenolpyruvate:sugar phosphotransferase system. EMBO J., 19, 2000

2G69

Structure of Unliganded HIV-1 Protease F53L Mutant
Descriptor:	protease
Authors:	Kovalevsky, A.Y, Liu, F.
Deposit date:	2006-02-24
Release date:	2006-05-09
Last modified:	2024-02-14
Method:	X-RAY DIFFRACTION (1.35 Å)
Cite:	Mechanism of Drug Resistance Revealed by the Crystal Structure of the Unliganded HIV-1 Protease with F53L Mutation. J.Mol.Biol., 358, 2006

7R95

Membrane bound structure of HR1 domain of SARS-CoV-2 spike protein
Descriptor:	Spike protein S2
Authors:	Chiliveri, S.C, Bax, A.
Deposit date:	2021-06-28
Release date:	2021-10-20
Last modified:	2024-05-15
Method:	SOLUTION NMR
Cite:	Transient lipid-bound states of spike protein heptad repeats provide insights into SARS-CoV-2 membrane fusion. Sci Adv, 7, 2021

7RLS

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68
Descriptor:	3C-like proteinase, 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Authors:	Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:	2021-07-26
Release date:	2021-11-10
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2 Å)
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

7RMZ

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63
Descriptor:	3C-like proteinase, 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
Authors:	Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:	2021-07-28
Release date:	2021-11-10
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2.1 Å)
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

7RNK

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71
Descriptor:	3C-like proteinase, 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione
Authors:	Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:	2021-07-29
Release date:	2021-11-10
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2.1 Å)
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

7RME

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-52
Descriptor:	3C-like proteinase, 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
Authors:	Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:	2021-07-27
Release date:	2021-11-10
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2 Å)
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

7RMB

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-78
Descriptor:	3C-like proteinase, 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Authors:	Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:	2021-07-27
Release date:	2021-11-10
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2 Å)
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

7RN4

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69
Descriptor:	3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Authors:	Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:	2021-07-29
Release date:	2021-11-10
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.85 Å)
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

7RM2

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1
Descriptor:	3C-like proteinase, 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Authors:	Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:	2021-07-26
Release date:	2021-11-10
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2 Å)
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

7RNH

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45
Descriptor:	3C-like proteinase, 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Authors:	Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:	2021-07-29
Release date:	2021-11-10
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2 Å)
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

7RMT

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70
Descriptor:	2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde, 3C-like proteinase
Authors:	Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:	2021-07-28
Release date:	2021-11-10
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2 Å)
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

2HS2

Crystal structure of M46L mutant of HIV-1 protease complexed with TMC114 (darunavir)
Descriptor:	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:	Weber, I.T, Kovalevsky, A.Y, Liu, F.
Deposit date:	2006-07-20
Release date:	2006-10-03
Last modified:	2024-02-14
Method:	X-RAY DIFFRACTION (1.22 Å)
Cite:	Ultra-high Resolution Crystal Structure of HIV-1 Protease Mutant Reveals Two Binding Sites for Clinical Inhibitor TMC114. J.Mol.Biol., 363, 2006

2HS1

Ultra-high resolution X-ray crystal structure of HIV-1 protease V32I mutant with TMC114 (darunavir) inhibitor
Descriptor:	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:	Weber, I.T, Kovalevsky, A.Y.
Deposit date:	2006-07-20
Release date:	2006-10-03
Last modified:	2024-02-14
Method:	X-RAY DIFFRACTION (0.84 Å)
Cite:	Ultra-high Resolution Crystal Structure of HIV-1 Protease Mutant Reveals Two Binding Sites for Clinical Inhibitor TMC114. J.Mol.Biol., 363, 2006

3EC0

High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-06579A
Descriptor:	(3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ...
Authors:	Kovalevsky, A.Y, Weber, I.T.
Deposit date:	2008-08-28
Release date:	2008-09-16
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (1.18 Å)
Cite:	Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease J.Mol.Biol., 384, 2008

3EBZ

High Resolution HIV-2 Protease Structure in Complex with Clinical Drug Darunavir
Descriptor:	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ...
Authors:	Kovalevsky, A.Y, Weber, I.T.
Deposit date:	2008-08-28
Release date:	2008-09-16
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (1.2 Å)
Cite:	Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease J.Mol.Biol., 384, 2008

3ECG

High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-98065
Descriptor:	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ...
Authors:	Kovalevsky, A.Y, Weber, I.T.
Deposit date:	2008-08-29
Release date:	2008-09-16
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (1.18 Å)
Cite:	Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease J.Mol.Biol., 384, 2008

3EZM

CYANOVIRIN-N
Descriptor:	PROTEIN (CYANOVIRIN-N)
Authors:	Yang, F, Wlodawer, A.
Deposit date:	1998-12-15
Release date:	1998-12-23
Last modified:	2023-09-06
Method:	X-RAY DIFFRACTION (1.5 Å)
Cite:	Crystal structure of cyanovirin-N, a potent HIV-inactivating protein, shows unexpected domain swapping. J.Mol.Biol., 288, 1999

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