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4RQK
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BU of 4rqk by Molmil
Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RS1
Descriptor: 3-phosphoinositide-dependent protein kinase 1, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Rettenmaier, T.J, Wells, J.A.
Deposit date:2014-11-03
Release date:2014-12-17
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:A small-molecule mimic of a peptide docking motif inhibits the protein kinase PDK1.
Proc.Natl.Acad.Sci.USA, 111, 2014
4RRV
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BU of 4rrv by Molmil
Crystal structure of PDK1 in complex with ATP and PIFtide
Descriptor: 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ...
Authors:Rettenmaier, T.J, Wells, J.A.
Deposit date:2014-11-06
Release date:2014-12-17
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.412 Å)
Cite:A small-molecule mimic of a peptide docking motif inhibits the protein kinase PDK1.
Proc.Natl.Acad.Sci.USA, 111, 2014
5Y3Q
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BU of 5y3q by Molmil
Crystal structure of SARS coronavirus papain-like protease conjugated with beta-mercaptoethanol
Descriptor: BETA-MERCAPTOETHANOL, GLYCEROL, Replicase polyprotein 1a, ...
Authors:Lin, M.H, Chou, C.Y.
Deposit date:2017-07-29
Release date:2018-01-10
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Disulfiram can inhibit MERS and SARS coronavirus papain-like proteases via different modes
Antiviral Res., 150, 2017
5Y3E
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BU of 5y3e by Molmil
Crystal structure of SARS coronavirus papain-like protease in complex with glycerol
Descriptor: GLYCEROL, Replicase polyprotein 1a, SODIUM ION, ...
Authors:Lin, M.H, Chou, C.Y.
Deposit date:2017-07-28
Release date:2018-01-10
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Disulfiram can inhibit MERS and SARS coronavirus papain-like proteases via different modes
Antiviral Res., 150, 2017
6L48
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BU of 6l48 by Molmil
Structure of the human sterol O-acyltransferase 1 in resting state
Descriptor: CHOLESTEROL, Sterol O-acyltransferase 1
Authors:Chen, L, Guan, C, Niu, Y.
Deposit date:2019-10-16
Release date:2020-04-29
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structural insights into the inhibition mechanism of human sterol O-acyltransferase 1 by a competitive inhibitor.
Nat Commun, 11, 2020
6L47
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BU of 6l47 by Molmil
Structure of the human sterol O-acyltransferase 1 in complex with CI-976
Descriptor: 2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide, CHOLESTEROL, Sterol O-acyltransferase 1
Authors:Chen, L, Guan, C, Niu, Y.
Deposit date:2019-10-16
Release date:2020-04-29
Last modified:2020-10-07
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structural insights into the inhibition mechanism of human sterol O-acyltransferase 1 by a competitive inhibitor.
Nat Commun, 11, 2020
7C4H
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BU of 7c4h by Molmil
Crystal structure of BCP1 from Saccharomyces Cerevisiae
Descriptor: CALCIUM ION, Protein BCP1
Authors:Chang, W.C, Lin, M.H, Hsu, C.H.
Deposit date:2020-05-17
Release date:2020-12-09
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:The crystal structure of protein-transporting chaperone BCP1 from Saccharomyces cerevisiae.
J.Struct.Biol., 212, 2020
5XU8
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BU of 5xu8 by Molmil
Crystal structure of human USP2 in complex with ubiquitin and 6-thioguanine
Descriptor: 2-amino-1,9-dihydro-6H-purine-6-thione, CHLORIDE ION, SODIUM ION, ...
Authors:Chou, C.Y, Chuang, S.J.
Deposit date:2017-06-22
Release date:2018-02-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:6-Thioguanine is a noncompetitive and slow binding inhibitor of human deubiquitinating protease USP2
Sci Rep, 8, 2018
5XVE
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BU of 5xve by Molmil
Crystal structure of human USP2 C276S mutant in complex with ubiquitin
Descriptor: Ubiquitin carboxyl-terminal hydrolase 2, Ubiquitin-40S ribosomal protein S27a, ZINC ION
Authors:Chou, C.Y, Tang, H.C.
Deposit date:2017-06-27
Release date:2018-02-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:6-Thioguanine is a noncompetitive and slow binding inhibitor of human deubiquitinating protease USP2
Sci Rep, 8, 2018
5EAJ
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BU of 5eaj by Molmil
Crystal structure of DHFR in 0% Isopropanol
Descriptor: CALCIUM ION, CHLORIDE ION, Dihydrofolate reductase, ...
Authors:Cuneo, M.J, Agarwal, P.K.
Deposit date:2015-10-16
Release date:2016-09-21
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.701 Å)
Cite:Modulating Enzyme Activity by Altering Protein Dynamics with Solvent.
Biochemistry, 57, 2018
5UJX
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BU of 5ujx by Molmil
Crystal structure of DHFR in 20% Isopropanol
Descriptor: CALCIUM ION, CHLORIDE ION, Dihydrofolate reductase, ...
Authors:Cuneo, M.J, Agarwal, P.K.
Deposit date:2017-01-19
Release date:2017-12-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Modulating Enzyme Activity by Altering Protein Dynamics with Solvent.
Biochemistry, 57, 2018
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
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PDB entries from 2024-08-07

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