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Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 290 kGy)
Descriptor:	Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-02-07
Release date:	2022-02-23
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.1 Å)
Cite:	The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022

7TX3

Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form)
Descriptor:	2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S, Meilleur, F.
Deposit date:	2022-02-07
Release date:	2022-02-23
Last modified:	2023-10-25
Method:	NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION
Cite:	The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022

6N9T

Structure of a peptide-based photo-affinity cross-linker with Herceptin Fc
Descriptor:	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin G1 FC, ...
Authors:	Sadowsky, J, Ultsch, M, Vance, N, Wang, W.
Deposit date:	2018-12-04
Release date:	2019-01-16
Last modified:	2020-07-29
Method:	X-RAY DIFFRACTION (2.576 Å)
Cite:	Development, Optimization, and Structural Characterization of an Efficient Peptide-Based Photoaffinity Cross-Linking Reaction for Generation of Homogeneous Conjugates from Wild-Type Antibodies. Bioconjug. Chem., 30, 2019

7TWN

Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 5 (P43 crystal form)
Descriptor:	2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CITRIC ACID, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-02-07
Release date:	2022-02-23
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (0.9 Å)
Cite:	The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022

7TWO

Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 6 (P43 crystal form)
Descriptor:	2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CITRIC ACID, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-02-07
Release date:	2022-02-23
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (0.9 Å)
Cite:	The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022

7TX4

Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P21 crystal form)
Descriptor:	Papain-like protease nsp3
Authors:	Correy, G.J, Fraser, J.S, Kovalevsky, A.
Deposit date:	2022-02-07
Release date:	2022-02-23
Last modified:	2023-10-25
Method:	NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION
Cite:	The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022

2ORS

Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-6-methyl-pyrimidine Complex
Descriptor:	1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE, Nitric oxide synthase, ...
Authors:	Adler, M, Whitlow, M.
Deposit date:	2007-02-04
Release date:	2007-04-17
Last modified:	2024-02-21
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007

2ORQ

Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(imidazol-1-yl)phenol and piperonylamine Complex
Descriptor:	1-(1,3-BENZODIOXOL-5-YL)METHANAMINE, 4-(1H-IMIDAZOL-1-YL)PHENOL, Nitric oxide synthase, ...
Authors:	Adler, M, Whitlow, M.
Deposit date:	2007-02-04
Release date:	2007-04-17
Last modified:	2024-02-21
Method:	X-RAY DIFFRACTION (2.1 Å)
Cite:	Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007

2ORR

Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-pyrimidine Complex
Descriptor:	1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE, Nitric oxide synthase, ...
Authors:	Adler, M, Whitlow, M.
Deposit date:	2007-02-04
Release date:	2007-04-17
Last modified:	2024-02-21
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007

2ORT

Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 1-Benzo[1,3]dioxol-5-ylmethyl-3S-(4-imidazol-1-yl-phenoxy)-piperidine Complex
Descriptor:	(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE, Nitric oxide synthase, inducible, ...
Authors:	Adler, M, Whitlow, M.
Deposit date:	2007-02-04
Release date:	2007-04-17
Last modified:	2023-08-30
Method:	X-RAY DIFFRACTION (1.87 Å)
Cite:	Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007

6AKJ

The crystal structure of EMC complex
Descriptor:	Enhancer of rudimentary homolog,YTH domain-containing protein mmi1 fusion protein, SULFATE ION
Authors:	Li, F.
Deposit date:	2018-09-01
Release date:	2019-02-13
Last modified:	2023-11-22
Method:	X-RAY DIFFRACTION (2.7 Å)
Cite:	A conserved dimer interface connects ERH and YTH family proteins to promote gene silencing. Nat Commun, 10, 2019

3IG6

Low molecular weigth human Urokinase type Plasminogen activator 2-[6-(3'-Aminomethyl-biphenyl-3-yloxy)-4-(3-dimethylamino-pyrrolidin-1-yl)-3,5-difluoro-pyridin-2-yloxy]-4-dimethylamino-benzoic acid complex
Descriptor:	2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)oxy]-4-(dimethylamino)benzoic acid, PHOSPHATE ION, Urokinase-type plasminogen activator
Authors:	Adler, M, Whitlow, M.
Deposit date:	2009-07-27
Release date:	2009-10-13
Last modified:	2023-09-06
Method:	X-RAY DIFFRACTION (1.83 Å)
Cite:	Identification of orally bioavailable, non-amidine inhibitors of Urokinase Plasminogen Activator (uPA) Bioorg.Med.Chem.Lett., 19, 2009

2ORP

Murine inducible nitric oxide synthase oxygenase domain (delta 114) 2-[4-(2-Imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-isobutyryl-piperazin-2-yl]-N-[2-(4-methoxy-phenyl)-ethyl]-acetamide complex
Descriptor:	2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE, PROTOPORPHYRIN IX CONTAINING FE, nitric oxide synthase, ...
Authors:	Adler, M, Whitlow, M.
Deposit date:	2007-02-04
Release date:	2007-04-10
Last modified:	2023-08-30
Method:	X-RAY DIFFRACTION (1.97 Å)
Cite:	Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007

2ORO

Murine inducible nitric oxide synthase oxygenase domain (delta 114) (r)-1-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-pyrrolidine-2-carboxylic acid (2-benzo[1,3]dioxol-5-yl-ethyl)-amide complex
Descriptor:	N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE, PROTOPORPHYRIN IX CONTAINING FE, SULFITE ION, ...
Authors:	Adler, M, Whitlow, M.
Deposit date:	2007-02-04
Release date:	2007-04-10
Last modified:	2023-08-30
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007

8EC4

XFEL structure of Mycobacterium tuberculosis beta lactamase microcrystals mixed with sulbactam for 240ms
Descriptor:	Beta-lactamase, PHOSPHATE ION, TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
Authors:	Malla, T.N, Schmidt, M.
Deposit date:	2022-09-01
Release date:	2023-03-08
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (2.35 Å)
Cite:	Heterogeneity in M. tuberculosis beta-lactamase inhibition by Sulbactam. Nat Commun, 14, 2023

8EBI

XFEL structure of beta lactamase microcrystals mixed with sulbactam solution for 15ms
Descriptor:	Beta-lactamase, PHOSPHATE ION, TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
Authors:	Malla, T.N, Schmidt, M.
Deposit date:	2022-08-31
Release date:	2023-03-08
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (2.7 Å)
Cite:	Heterogeneity in M. tuberculosis beta-lactamase inhibition by Sulbactam. Nat Commun, 14, 2023

8ECF

Cryo structure of Mycobacterium tuberculosis beta lactamase microcrystals mixed with sulbactam for 3 hours
Descriptor:	Beta-lactamase, PHOSPHATE ION, TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
Authors:	Malla, T.N, Schmidt, M.
Deposit date:	2022-09-01
Release date:	2023-03-08
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (2.736 Å)
Cite:	Heterogeneity in M. tuberculosis beta-lactamase inhibition by Sulbactam. Nat Commun, 14, 2023

8EBR

XFEL structure of Mycobacterium tuberculosis beta lactamase microcrystals mixed with sulbactam for 30ms
Descriptor:	Beta-lactamase, PHOSPHATE ION, SULBACTAM, ...
Authors:	Malla, T.N, Schmidt, M.
Deposit date:	2022-08-31
Release date:	2023-03-08
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (2.8 Å)
Cite:	Heterogeneity in M. tuberculosis beta-lactamase inhibition by Sulbactam. Nat Commun, 14, 2023

6WQF

Structural Plasticity of the SARS-CoV-2 3CL Mpro Active Site Cavity Revealed by Room Temperature X-ray Crystallography
Descriptor:	3C-like proteinase
Authors:	Kneller, D.W, Kovalevsky, A, Coates, L.
Deposit date:	2020-04-28
Release date:	2020-05-06
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2.3 Å)
Cite:	Structural plasticity of SARS-CoV-2 3CL Mproactive site cavity revealed by room temperature X-ray crystallography. Nat Commun, 11, 2020

6XB0

Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: Insights for enzyme mechanism and drug design
Descriptor:	3C-like proteinase, DIMETHYL SULFOXIDE
Authors:	Kneller, D.W, Kovalevsky, A, Coates, L.
Deposit date:	2020-06-05
Release date:	2020-06-17
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL M pro : insights into enzyme mechanism and drug design. Iucrj, 7, 2020

6XB1

Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: Insights for enzyme mechanism and drug design
Descriptor:	1-ETHYL-PYRROLIDINE-2,5-DIONE, 3C-like proteinase
Authors:	Kneller, D.W, Kovalevsky, A, Coates, L.
Deposit date:	2020-06-05
Release date:	2020-06-17
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL M pro : insights into enzyme mechanism and drug design. Iucrj, 7, 2020

8DL9

Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z199538122
Descriptor:	1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase
Authors:	Kovalevsky, A.Y, Coates, L, Kneller, D.W.
Deposit date:	2022-07-07
Release date:	2023-05-17
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (1.9 Å)
Cite:	AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. J.Chem.Inf.Model., 63, 2023

8DLB

Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083
Descriptor:	1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase
Authors:	Kovalevsky, A.Y, Coates, L, Kneller, D.W.
Deposit date:	2022-07-07
Release date:	2023-05-17
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (1.9 Å)
Cite:	AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. J.Chem.Inf.Model., 63, 2023

8DMD

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

1QBN

Bovine Trypsin 2-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic Acid (ZK-806688) Complex
Descriptor:	2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID, CALCIUM ION, PROTEIN (TRYPSIN)
Authors:	Whitlow, M.
Deposit date:	1999-04-25
Release date:	2000-05-03
Last modified:	2011-07-13
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin. Acta Crystallogr.,Sect.D, 55, 1999

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Displayed results:	25
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