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6BYB
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BU of 6byb by Molmil
Crystal structure of L3MBTL1 MBT Domain with MBK14970
Descriptor: (S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide, 1,2-ETHANEDIOL, Lethal(3)malignant brain tumor-like protein 1, ...
Authors:DONG, A, DOBROVETSKY, E, NICHOLSON, B, COX, C, FISCHER, C, ARMACOST, K, SANDERS, J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, Structural Genomics Consortium (SGC)
Deposit date:2017-12-20
Release date:2018-01-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystal structure of L3MBTL1 MBT Domain with MBK14970
to be published
5AEF
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BU of 5aef by Molmil
Electron cryo-microscopy of an Abeta(1-42)amyloid fibril
Descriptor: AMYLOID BETA A4 PROTEIN
Authors:Schmidt, M, Rohou, A, Lasker, K, Yadav, J.K, Schiene-Fischer, C, Fandrich, M, Grigorieff, N.
Deposit date:2015-08-29
Release date:2015-10-14
Last modified:2024-05-08
Method:ELECTRON MICROSCOPY (5 Å)
Cite:Peptide Dimer Structure in an Abeta(1-42) Fibril Visualized with Cryo-Em
Proc.Natl.Acad.Sci.USA, 112, 2015
7RBQ
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BU of 7rbq by Molmil
Co-crystal structure of human PRMT9 in complex with MT556 inhibitor
Descriptor: 1,2-ETHANEDIOL, 7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Protein arginine N-methyltransferase 9, ...
Authors:Zeng, H, Dong, A, Hutchinson, A, Seitova, A, Li, Y, Gao, Y.D, Schneider, S, Siliphaivanh, P, Sloman, D, Nicholson, B, Fischer, C, Hicks, J, Brown, P.J, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC)
Deposit date:2021-07-06
Release date:2021-08-11
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Co-crystal structure of human PRMT9 in complex with MT556 inhibitor
To Be Published
7T39
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BU of 7t39 by Molmil
Co-crystal structure of human PRMT9 in complex with MT221 inhibitor
Descriptor: 7-[5-S-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Protein arginine N-methyltransferase 9
Authors:Zeng, H, Dong, A, Hutchinson, A, Seitova, A, Li, Y, Gao, Y.D, Schneider, S, Siliphaivanh, P, Sloman, D, Nicholson, B, Fischer, C, Hicks, J, Brown, P.J, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC)
Deposit date:2021-12-07
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Co-crystal structure of human PRMT9 in complex with MT221 inhibitor
To Be Published
8PTT
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BU of 8ptt by Molmil
Human NUDT5 in complex with MRK-952
Descriptor: 6-[(5~{R})-7-[3-chloranyl-4-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]-7-methyl-purine, ADP-sugar pyrophosphatase, MAGNESIUM ION
Authors:Diaz-Saez, L, Koekemoer, L, Feyerherm, C, Sloman, S, Fischer, C, Schneider, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K.V.M.
Deposit date:2023-07-14
Release date:2024-07-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Human NUDT5 in complex with MRK-952
To Be Published
7U9I
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BU of 7u9i by Molmil
Co-crystal structure of human CARM1 in complex with MT556 inhibitor
Descriptor: 7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Histone-arginine methyltransferase CARM1, UNKNOWN ATOM OR ION
Authors:Zeng, H, Perveen, S, Dong, A, Hutchinson, A, Seitova, A, Gibson, E, Hajian, T, Li, Y, Gao, Y.D, Schneider, S, Siliphaivanh, P, Sloman, D, Nicholson, B, Fischer, C, Hicks, J, Vedadi, M, Brown, P.J, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC)
Deposit date:2022-03-10
Release date:2023-01-18
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Co-crystal structure of human CARM1 in complex with MT556 inhibitor
To Be Published
3TPK
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BU of 3tpk by Molmil
Crystal structure of the oligomer-specific KW1 antibody fragment
Descriptor: 1,2-ETHANEDIOL, BENZAMIDINE, Immunoglobulin heavy chain antibody variable domain KW1
Authors:Parthier, C, Morgado, I, Stubbs, M.T, Fandrich, M.
Deposit date:2011-09-08
Release date:2012-07-11
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Molecular basis of beta-amyloid oligomer recognition with a conformational antibody fragment.
Proc.Natl.Acad.Sci.USA, 109, 2012
2XTR
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BU of 2xtr by Molmil
Structure of the P176A Colicin M mutant from E. coli
Descriptor: COLICIN-M, NITRATE ION
Authors:Helbig, S, Patzer, S.I, Braun, V, Zeth, K.
Deposit date:2010-10-12
Release date:2010-12-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Activation of Colicin M by the Fkpa Prolyl Cis- Trans Isomerase/Chaperone.
J.Biol.Chem., 286, 2011
2XTQ
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BU of 2xtq by Molmil
Structure of the P107A Colicin M mutant from E. coli
Descriptor: COLICIN-M
Authors:Helbig, S, Patzer, S.I, Braun, V, Zeth, K.
Deposit date:2010-10-12
Release date:2010-12-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Activation of Colicin M by the Fkpa Prolyl Cis- Trans Isomerase/Chaperone.
J.Biol.Chem., 286, 2011
2XMX
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BU of 2xmx by Molmil
High resolution structure of Colicin M
Descriptor: CARBONATE ION, COLICIN-M, GLYCEROL
Authors:Zeth, K, Patzer, S.I, Albrecht, R, Braun, V.
Deposit date:2010-07-29
Release date:2010-12-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Activation of Colicin M by the Fkpa Prolyl Cis- Trans Isomerase/Chaperone.
J.Biol.Chem., 286, 2011
9BPF
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BU of 9bpf by Molmil
Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor
Descriptor: 3C-like proteinase nsp5, N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide
Authors:Chen, P, Arutyunova, E, Lemieux, M.J.
Deposit date:2024-05-07
Release date:2024-08-07
Last modified:2024-09-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Structural Comparison of Oral SARS-CoV-2 Drug Candidate Ibuzatrelvir Complexed with the Main Protease (M pro ) of SARS-CoV-2 and MERS-CoV.
Jacs Au, 4, 2024
9BOO
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BU of 9boo by Molmil
Crystal structure of MERS-CoV Nsp5 in complex with PF-07817883
Descriptor: 3C-like proteinase nsp5, N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide
Authors:Chen, P, Arutyunova, E, Lemieux, M.J.
Deposit date:2024-05-05
Release date:2024-08-07
Last modified:2024-09-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:A Structural Comparison of Oral SARS-CoV-2 Drug Candidate Ibuzatrelvir Complexed with the Main Protease (M pro ) of SARS-CoV-2 and MERS-CoV.
Jacs Au, 4, 2024
6NM4
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BU of 6nm4 by Molmil
Crystal structure of SAM-bound PRDM9 in complex with MRK-740 inhibitor
Descriptor: 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane, Histone-lysine N-methyltransferase PRDM9, S-ADENOSYLMETHIONINE, ...
Authors:Ivanochko, D, Halabelian, L, Fischer, C, Sanders, J.M, Kattar, S.D, Brown, P.J, Edwards, A.M, Bountra, C, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
Deposit date:2019-01-10
Release date:2019-02-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery of a chemical probe for PRDM9.
Nat Commun, 10, 2019
1K1T
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BU of 1k1t by Molmil
Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance
Descriptor: N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, PROTEASE RETROPEPSIN, SULFATE ION
Authors:Mahalingam, B, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, Harrison, R.W, Weber, I.T.
Deposit date:2001-09-25
Release date:2002-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
1K2C
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BU of 1k2c by Molmil
Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance
Descriptor: N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, PROTEASE RETROPEPSIN
Authors:Mahalingam, B, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, W Harrison, R, Weber, I.T.
Deposit date:2001-09-26
Release date:2002-07-10
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
1K1U
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BU of 1k1u by Molmil
Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance
Descriptor: N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, PROTEASE RETROPEPSIN
Authors:Mahalingam, B, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, W Harrison, R, Weber, I.T.
Deposit date:2001-09-25
Release date:2002-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
1K2B
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BU of 1k2b by Molmil
Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance
Descriptor: N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, PROTEASE RETROPEPSIN
Authors:Mahalingam, B, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, W Harrison, R, Weber, I.T.
Deposit date:2001-09-26
Release date:2002-07-10
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
6WTK
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BU of 6wtk by Molmil
Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication
Descriptor: 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J.
Deposit date:2020-05-03
Release date:2020-05-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication.
Nat Commun, 11, 2020
6WTM
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BU of 6wtm by Molmil
Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication
Descriptor: 3C-like proteinase
Authors:Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J.
Deposit date:2020-05-03
Release date:2020-05-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication.
Nat Commun, 11, 2020
6WTJ
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BU of 6wtj by Molmil
Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication
Descriptor: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase
Authors:Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J.
Deposit date:2020-05-02
Release date:2020-05-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication.
Nat Commun, 11, 2020
7K4I
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BU of 7k4i by Molmil
Human Arginase 1 in complex with compound 06.
Descriptor: 3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION
Authors:Palte, R.L.
Deposit date:2020-09-15
Release date:2021-10-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
7K4H
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BU of 7k4h by Molmil
Human Arginase 1 in complex with compound 04.
Descriptor: 3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION
Authors:Palte, R.L.
Deposit date:2020-09-15
Release date:2021-12-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
7K4J
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BU of 7k4j by Molmil
Human Arginase 1 in complex with compound 51.
Descriptor: 3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION
Authors:Palte, R.L.
Deposit date:2020-09-15
Release date:2021-12-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
7K4G
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BU of 7k4g by Molmil
Human Arginase 1 in complex with compound 01.
Descriptor: 3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION
Authors:Palte, R.L.
Deposit date:2020-09-15
Release date:2021-12-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
7K4K
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BU of 7k4k by Molmil
Human Arginase 1 in complex with compound 52.
Descriptor: 3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION
Authors:Palte, R.L.
Deposit date:2020-09-15
Release date:2021-12-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021

 

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