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5W95
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BU of 5w95 by Molmil
Mtb Rv3802c with PEG bound
Descriptor: Conserved membrane protein of uncharacterised function, PENTAETHYLENE GLYCOL
Authors:Goins, C.M, Schreidah, C.M, Ronning, D.R.
Deposit date:2017-06-22
Release date:2017-12-27
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.723 Å)
Cite:Structural basis for lipid binding and mechanism of the Mycobacterium tuberculosis Rv3802 phospholipase.
J. Biol. Chem., 293, 2018
5VNS
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BU of 5vns by Molmil
M.tb Antigen 85C Acyl-Enzyme Intermediate with Tetrahydrolipstatin
Descriptor: (2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXYHEXADECANOIC ACID, (4S)-2-METHYL-2,4-PENTANEDIOL, Diacylglycerol acyltransferase/mycolyltransferase Ag85C, ...
Authors:Goins, C.M, Ronning, D.R.
Deposit date:2017-05-01
Release date:2018-01-24
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Mycolyltransferase fromMycobacterium tuberculosisin covalent complex with tetrahydrolipstatin provides insights into antigen 85 catalysis.
J. Biol. Chem., 293, 2018
5KWJ
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BU of 5kwj by Molmil
M.tb Ag85C modified at C209 by amino-ebselen
Descriptor: Diacylglycerol acyltransferase/mycolyltransferase Ag85C, ~{N}-(4-aminophenyl)-2-selanyl-benzamide
Authors:Goins, C.M, Ronning, D.R.
Deposit date:2016-07-18
Release date:2017-03-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Exploring Covalent Allosteric Inhibition of Antigen 85C from Mycobacterium tuberculosis by Ebselen Derivatives.
ACS Infect Dis, 3, 2017
5KWI
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BU of 5kwi by Molmil
M.tb Ag85C modified at C209 by adamantyl-ebselen
Descriptor: Diacylglycerol acyltransferase/mycolyltransferase Ag85C, ~{N}-(1-adamantyl)-2-selanyl-benzamide
Authors:Goins, C.M, Ronning, D.R.
Deposit date:2016-07-18
Release date:2017-03-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Exploring Covalent Allosteric Inhibition of Antigen 85C from Mycobacterium tuberculosis by Ebselen Derivatives.
ACS Infect Dis, 3, 2017
7TEK
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BU of 7tek by Molmil
SARS-CoV-2 3CLPro in complex with N-(4-(1H-pyrazol-4-yl)phenyl)-N-(3-chlorobenzyl)-2-(pyridin-3-yl)acetamide
Descriptor: 3C-like proteinase, N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide
Authors:Goins, C.M, Stauffer, S.R.
Deposit date:2022-01-05
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:SARS-CoV-2 3CL-protease inhibitors derived from ML300: investigation of P1 and replacements of the 1,2,3-benzotriazole
Med.Chem.Res., 2023
7TEL
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BU of 7tel by Molmil
SARS-CoV-2 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-N-(3-chloro-5-fluorobenzyl)-2-(isoquinolin-4-yl)acetamide
Descriptor: 3C-like proteinase, N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
Authors:Goins, C.M, Stauffer, S.R.
Deposit date:2022-01-05
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:SARS-CoV-2 3CL-protease inhibitors derived from ML300: investigation of P1 and replacements of the 1,2,3-benzotriazole
Med.Chem.Res., 2023
7LMD
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BU of 7lmd by Molmil
SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase
Authors:Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LME
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BU of 7lme by Molmil
SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide
Descriptor: 3C-like proteinase, ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
Authors:Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMF
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BU of 7lmf by Molmil
SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase
Authors:Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
8SF8
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BU of 8sf8 by Molmil
Structure of bovine PKA bound to (R)-N-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl)-2-amino-4-methylpentanamide
Descriptor: N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Coker, J.A, Arya, T, Goins, C.M, Maw, J.J, Macdonald, J.D, Stauffer, S.R.
Deposit date:2023-04-10
Release date:2024-02-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and Characterization of Selective, First-in-Class Inhibitors of Citron Kinase.
J.Med.Chem., 67, 2024
7LMI
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BU of 7lmi by Molmil
SARS-CoV-1 3CLPro in complex with N-(4-(1H-pyrazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL
Authors:Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.707 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMH
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BU of 7lmh by Molmil
SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(4-(pyridin-3-yl)phenyl)-N-(thiophen-3-ylmethyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL
Authors:Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMJ
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BU of 7lmj by Molmil
SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-(4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ...
Authors:Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.686 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMG
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BU of 7lmg by Molmil
SARS-CoV-1 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ...
Authors:Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022

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PDB entries from 2024-03-27

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