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7QYH
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BU of 7qyh by Molmil
Structure of plasmepsin II in complex with 2-aminoquinazolin-4(3H)-one based open-flap inhibitor
Descriptor: 2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one, Plasmepsin II
Authors:Bobrovs, R, Jaudzems, K.
Deposit date:2022-01-28
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.33 Å)
Cite:Exploring Aspartic Protease Inhibitor Binding to Design Selective Antimalarials.
J.Chem.Inf.Model., 62, 2022
8QIC
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BU of 8qic by Molmil
Structure-based identification of salicylic acid derivatives as malarial threonyl tRNA-synthetase inhibitors
Descriptor: 2-oxidanyl-5-[[4-(phenylmethyl)phenyl]sulfamoyl]benzoic acid, GLYCEROL, Threonine--tRNA ligase, ...
Authors:Rodriguez, J.A, Parisini, E.
Deposit date:2023-09-13
Release date:2024-04-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based identification of salicylic acid derivatives as malarial threonyl tRNA-synthetase inhibitors.
Plos One, 19, 2024
6QS0
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BU of 6qs0 by Molmil
NMR structure of BB_A03, Borrelia burgdorferi outer surface lipoprotein
Descriptor: Putative outer membrane protein BBA03
Authors:Fridmanis, J, Brangulis, K, Jaudzems, K.
Deposit date:2019-02-20
Release date:2020-03-18
Last modified:2024-06-19
Method:SOLUTION NMR
Cite:Structural and Functional Analysis of BBA03, Borrelia burgdorferi Competitive Advantage Promoting Outer Surface Lipoprotein.
Pathogens, 9, 2020
6R1V
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BU of 6r1v by Molmil
Solution structure of sortase A from S. aureus in complex with 2-(aminomethyl)-3-hydroxy-4H-pyran-4-one based prodrug
Descriptor: 6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one, Sortase A
Authors:Jaudzems, K, Leonchiks, A.
Deposit date:2019-03-15
Release date:2020-01-22
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Targeting Bacterial Sortase A with Covalent Inhibitors: 27 New Starting Points for Structure-Based Hit-to-Lead Optimization.
Acs Infect Dis., 6, 2020
8RV4
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BU of 8rv4 by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2
Descriptor: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid, ...
Authors:Kalnins, G.
Deposit date:2024-01-31
Release date:2024-02-14
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
8RV9
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BU of 8rv9 by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 6
Descriptor: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-chloranyl-benzoic acid, ...
Authors:Kalnins, G.
Deposit date:2024-01-31
Release date:2024-02-14
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
8RVB
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BU of 8rvb by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 8
Descriptor: (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Kalnins, G.
Deposit date:2024-01-31
Release date:2024-02-14
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
8RZC
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BU of 8rzc by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 11
Descriptor: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-imidazol-1-yl-benzoic acid, ...
Authors:Kalnins, G.
Deposit date:2024-02-12
Release date:2024-02-21
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
8RZD
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BU of 8rzd by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 9
Descriptor: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-hydroxyphenyl)benzoic acid, ...
Authors:Kalnins, G.
Deposit date:2024-02-12
Release date:2024-02-21
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
8RZE
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BU of 8rze by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 10
Descriptor: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid, ...
Authors:Kalnins, G.
Deposit date:2024-02-12
Release date:2024-02-21
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
8RV8
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BU of 8rv8 by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 5
Descriptor: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-chloranyl-benzoic acid, ...
Authors:Kalnins, G.
Deposit date:2024-01-31
Release date:2024-02-14
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
8RV5
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BU of 8rv5 by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 1
Descriptor: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ...
Authors:Kalnins, G.
Deposit date:2024-01-31
Release date:2024-02-14
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
8RV7
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BU of 8rv7 by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 4
Descriptor: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-oxidanylprop-1-ynyl)benzoic acid, ...
Authors:Kalnins, G.
Deposit date:2024-01-31
Release date:2024-02-14
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
8RVA
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BU of 8rva by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 7
Descriptor: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid, ...
Authors:Kalnins, G.
Deposit date:2024-01-31
Release date:2024-02-14
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
8RV6
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BU of 8rv6 by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2
Descriptor: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(4-hydroxyphenyl)benzoic acid, ...
Authors:Kalnins, G.
Deposit date:2024-01-31
Release date:2024-02-14
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024

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