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6NF1
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BU of 6nf1 by Molmil
Vav1 inhibited by an allosteric inhibitor: Vav1 inhibitors block GEF activity
Descriptor: (2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Proto-oncogene vav, ...
Authors:Knapp, M.S, Elling, R.A, Ornelas, E.
Deposit date:2018-12-18
Release date:2019-12-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Allosteric Inhibitors of VAV1 Block Guanine Nucleotide Exchange Activity
To Be Published
6NFA
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BU of 6nfa by Molmil
Vav1 inhibited by an allosteric inhibitor: Vav1 inhibitors block GEF activity
Descriptor: (2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol, Proto-oncogene vav, ZINC ION
Authors:Knapp, M.S, Elling, R.A, Ornelas, E.
Deposit date:2018-12-19
Release date:2019-12-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric Inhibitors of VAV1 Block Guanine Nucleotide Exchange Activity
To Be Published
9C80
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BU of 9c80 by Molmil
Co-structure of SARS-CoV-2 (COVID-19 with covalent inhibitor
Descriptor: (5R,7S,8R)-7-(2-fluorophenyl)-3-[(2-fluorophenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid, 3C-like proteinase nsp5
Authors:Ornelas, E, Knapp, M.S.
Deposit date:2024-06-11
Release date:2024-10-16
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Identification of Potent, Broad-Spectrum Coronavirus Main Protease Inhibitors for Pandemic Preparedness.
J.Med.Chem., 67, 2024
9C7W
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BU of 9c7w by Molmil
human OC43 Main Protease (1-303) in complex with potent inhibitor
Descriptor: (8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine, ORF1ab polyprotein
Authors:Tang, J.Y, Knapp, M.S.
Deposit date:2024-06-11
Release date:2024-10-16
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Identification of Potent, Broad-Spectrum Coronavirus Main Protease Inhibitors for Pandemic Preparedness.
J.Med.Chem., 67, 2024
8FWX
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BU of 8fwx by Molmil
Apo crystal structure of beluga whale Gammacoronavirus SW1 Mpro
Descriptor: DI(HYDROXYETHYL)ETHER, Main Protease, SULFATE ION
Authors:Ornelas, E, Knapp, M.S.
Deposit date:2023-01-23
Release date:2023-03-29
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses.
Viruses, 15, 2023
5KN7
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BU of 5kn7 by Molmil
Lipid A secondary acyltransferase LpxM from Acinetobacter baumannii
Descriptor: DODECYL-BETA-D-MALTOSIDE, GLYCEROL, Lipid A biosynthesis lauroyl acyltransferase, ...
Authors:Dovala, D.L, Hu, Q, Metzger IV, L.E.
Deposit date:2016-06-27
Release date:2016-09-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structure-guided enzymology of the lipid A acyltransferase LpxM reveals a dual activity mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016
5KNK
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BU of 5knk by Molmil
Lipid A secondary acyltransferase LpxM from Acinetobacter baumannii with catalytic residue substitution (E127A)
Descriptor: DODECYL-BETA-D-MALTOSIDE, GLYCEROL, Lipid A biosynthesis lauroyl acyltransferase, ...
Authors:Dovala, D.L, Hu, Q, Metzger IV, L.E.
Deposit date:2016-06-28
Release date:2016-09-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-guided enzymology of the lipid A acyltransferase LpxM reveals a dual activity mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016
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PDB entries from 2024-11-06

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