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7JU7
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BU of 7ju7 by Molmil
The crystal structure of SARS-CoV-2 Main Protease in complex with masitinib
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Tan, K, Maltseva, N.I, Welk, L.F, Jedrzejczak, R.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-08-19
Release date:2020-09-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Masitinib is a broad coronavirus 3CL inhibitor that blocks replication of SARS-CoV-2.
Science, 373, 2021
6DWE
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BU of 6dwe by Molmil
Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate- and BRD0059-bound form
Descriptor: (2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile, 1,2-ETHANEDIOL, 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, ...
Authors:Chang, C, Michalska, K, Maltseva, N.I, Jedrzejczak, R, McCarren, P, Nag, P.P, Joachimiak, A, Satchell, K, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2018-06-26
Release date:2018-07-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.691 Å)
Cite:Crystal structure of tryptophan synthase from M. tuberculosis - closed form with BRD6309 bound
To be Published
6E9P
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BU of 6e9p by Molmil
Crystal structure of tryptophan synthase from M. tuberculosis - open form with BRD0059 bound
Descriptor: (2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Chang, C, Michalska, K, Maltseva, N.I, Jedrzejczak, R, McCarren, P, Nag, P.P, Joachimiak, A, Satchell, K, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2018-08-01
Release date:2018-08-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.569 Å)
Cite:Crystal structure of tryptophan synthase from M. tuberculosis - closed form with BRD6309 bound
To be Published
7JFQ
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BU of 7jfq by Molmil
The crystal structure of 3CL MainPro of SARS-CoV-2 with de-oxidized C145
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase, FORMIC ACID
Authors:Tan, K, Maltseva, N.I, Welk, L.F, Jedrzejczak, R.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-07-17
Release date:2020-07-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:The crystal structure of 3CL MainPro of SARS-CoV-2 with de-oxidized C145
To Be Published
7TVX
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BU of 7tvx by Molmil
The Crystal Structure of SARS-CoV-2 Omicron Mpro (P132H) in complex with masitinib
Descriptor: 3C-like proteinase nsp5, Masitinib
Authors:Tan, K, Maltseva, N.I, Endres, M.J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2022-02-06
Release date:2022-02-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.094 Å)
Cite:The Crystal Structure of SARS-CoV-2 Omicron Mpro (P132H) in complex with masitinib
To Be Published
7TVS
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BU of 7tvs by Molmil
The Crystal Structure of SARS-CoV-2 Omicron Mpro (P132H) in complex with demethylated analog of masitinib
Descriptor: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide
Authors:Tan, K, Maltseva, N.I, Endres, M.J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2022-02-05
Release date:2022-02-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.88612878 Å)
Cite:The Crystal Structure of SARS-CoV-2 Omicron Mpro (P132H) in complex with demethylated analog of masitinib
To Be Published
7KYU
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BU of 7kyu by Molmil
The crystal structure of SARS-CoV-2 Main Protease with the formation of Cys145-1H-indole-5-carboxylate
Descriptor: 1,2-ETHANEDIOL, 1-[(1H-indole-5-carbonyl)oxy]-1H-benzotriazole, 3C-like proteinase
Authors:Tan, K, Maltseva, N.I, Jedrzejczak, R.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-12-08
Release date:2020-12-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:The crystal structure of SARS-CoV-2 Main Protease with the formation of Cys145-1H-indole-5-carboxylate
To Be Published
7L5D
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BU of 7l5d by Molmil
The crystal structure of SARS-CoV-2 Main Protease in complex with demethylated analog of masitinib
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Tan, K, Maltseva, N.I, Jedrzejczak, R.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-12-21
Release date:2020-12-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Masitinib is a broad coronavirus 3CL inhibitor that blocks replication of SARS-CoV-2.
Science, 373, 2021
6UAP
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BU of 6uap by Molmil
Crystal structure of tryptophan synthase from M. tuberculosis - open form with BRD6309 bound
Descriptor: (2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Chang, C, Michalska, K, Maltseva, N.I, Jedrzejczak, R, McCarren, P, Nag, P.P, Joachimiak, A, Satchell, K, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2019-09-11
Release date:2019-10-30
Method:X-RAY DIFFRACTION (2.745 Å)
Cite:Crystal structure of tryptophan synthase from M. tuberculosis - open form with BRD6309 bound
To be Published
6U6C
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BU of 6u6c by Molmil
Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate- and GSK2-bound form
Descriptor: 1,2-ETHANEDIOL, 1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide, 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, ...
Authors:Chang, C, Michalska, K, Maltseva, N.I, Jedrzejczak, R, McCarren, P, Nag, P.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2019-08-29
Release date:2020-09-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.402 Å)
Cite:Allosteric inhibitors of Mycobacterium tuberculosis tryptophan synthase.
Protein Sci., 29, 2020
6UB9
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BU of 6ub9 by Molmil
Crystal structure of tryptophan synthase from M. tuberculosis - AMINOACRYLATE- AND BRD6309-BOUND FORM
Descriptor: (2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile, 1,2-ETHANEDIOL, 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, ...
Authors:Chang, C, Michalska, K, Maltseva, N.I, Jedrzejczak, R, McCarren, P, Nag, P.P, Joachimiak, A, Satchell, K, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2019-09-11
Release date:2019-09-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.783 Å)
Cite:Crystal structure of tryptophan synthase from M. tuberculosis - AMINOACRYLATE- AND BRD6309-BOUND FORM
To be Published
6USA
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BU of 6usa by Molmil
Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate- and GSK1-bound form
Descriptor: (3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol, 1,2-ETHANEDIOL, 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, ...
Authors:Chang, C, Michalska, K, Maltseva, N.I, Jedrzejczak, R, McCarren, P, Nag, P.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2019-10-25
Release date:2020-09-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.406 Å)
Cite:Allosteric inhibitors of Mycobacterium tuberculosis tryptophan synthase.
Protein Sci., 29, 2020
6XKF
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BU of 6xkf by Molmil
The crystal structure of 3CL MainPro of SARS-CoV-2 with oxidized Cys145 (Sulfenic acid cysteine).
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION
Authors:Tan, K, Maltseva, N.I, Welk, L.F, Jedrzejczak, R.P, Coates, L, Kovalevskyi, A.Y, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-06-26
Release date:2020-07-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The crystal structure of 3CL MainPro of SARS-CoV-2 with oxidized Cys145 (Sulfenic acid cysteine).
To Be Published
6XOA
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BU of 6xoa by Molmil
The crystal structure of 3CL MainPro of SARS-CoV-2 with C145S mutation
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase
Authors:Tan, K, Maltseva, N.I, Welk, L.F, Jedrzejczak, R.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-07-06
Release date:2020-07-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The crystal structure of 3CL MainPro of SARS-CoV-2 with C145S mutation
To Be Published
6XKH
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BU of 6xkh by Molmil
THE 1.28A CRYSTAL STRUCTURE OF 3CL MAINPRO OF SARS-COV-2 WITH OXIDIZED C145 (sulfinic acid cysteine)
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase, ACETATE ION, ...
Authors:Tan, K, Maltseva, N.I, Welk, L.F, Jedrzejczak, R.P, Coates, L, Kovalevsky, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-06-26
Release date:2020-07-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:THE 1.28A CRYSTAL STRUCTURE OF 3CL MAINPRO OF SARS-COV-2 WITH OXIDIZED C145 (sulfinic acid cysteine)
To Be Published
6VWW
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BU of 6vww by Molmil
Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2.
Descriptor: ACETIC ACID, CHLORIDE ION, GLYCEROL, ...
Authors:Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Godzik, A, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-02-20
Release date:2020-03-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of Nsp15 endoribonuclease NendoU from SARS-CoV-2.
Protein Sci., 29, 2020
6W6Y
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BU of 6w6y by Molmil
Crystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2 in complex with AMP
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE MONOPHOSPHATE, Non-structural protein 3
Authors:Michalska, K, Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Mesecar, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-18
Release date:2020-03-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.451 Å)
Cite:Crystal structures of SARS-CoV-2 ADP-ribose phosphatase: from the apo form to ligand complexes.
Iucrj, 7, 2020
5TCI
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BU of 5tci by Molmil
Crystal structure of tryptophan synthase from M. tuberculosis - BRD4592-bound form
Descriptor: (2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile, FORMIC ACID, MALONATE ION, ...
Authors:Michalska, K, Maltseva, N, Jedrzejczak, R, Wellington, S, Nag, P.P, Fisher, S.L, Schreiber, S.L, Hung, D.T, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2016-09-15
Release date:2017-05-31
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Nat. Chem. Biol., 13, 2017
5TCH
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BU of 5tch by Molmil
Crystal structure of tryptophan synthase from M. tuberculosis - ligand-free form, TrpA-G66V mutant
Descriptor: FORMIC ACID, MALONATE ION, Tryptophan synthase alpha chain, ...
Authors:Michalska, K, Maltseva, N, Jedrzejczak, R, Wellington, S, Nag, P.P, Fisher, S.L, Schreiber, S.L, Hung, D.T, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2016-09-15
Release date:2017-05-31
Last modified:2022-04-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Nat. Chem. Biol., 13, 2017
5TCJ
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BU of 5tcj by Molmil
Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate and BRD4592-bound form
Descriptor: (2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile, 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, CESIUM ION, ...
Authors:Michalska, K, Maltseva, N, Jedrzejczak, R, Wellington, S, Nag, P.P, Fisher, S.L, Schreiber, S.L, Hung, D.T, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2016-09-15
Release date:2017-05-31
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Nat. Chem. Biol., 13, 2017
5TCG
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BU of 5tcg by Molmil
Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate-bound form
Descriptor: 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, CESIUM ION, FORMIC ACID, ...
Authors:Michalska, K, Maltseva, N, Jedrzejczak, R, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2016-09-15
Release date:2017-05-31
Last modified:2022-04-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Nat. Chem. Biol., 13, 2017
5TCF
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BU of 5tcf by Molmil
Crystal structure of tryptophan synthase from M. tuberculosis - ligand-free form
Descriptor: FORMIC ACID, MALONATE ION, POTASSIUM ION, ...
Authors:Michalska, K, Maltseva, N, Jedrzejczak, R, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2016-09-15
Release date:2017-05-31
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Nat. Chem. Biol., 13, 2017
6W01
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BU of 6w01 by Molmil
The 1.9 A Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with a Citrate
Descriptor: 1,2-ETHANEDIOL, CITRIC ACID, DI(HYDROXYETHYL)ETHER, ...
Authors:Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Godzik, A, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-02-28
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of Nsp15 endoribonuclease NendoU from SARS-CoV-2.
Protein Sci., 29, 2020
6W02
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BU of 6w02 by Molmil
Crystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2 in the complex with ADP ribose
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, Non-structural protein 3
Authors:Michalska, K, Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Mesecar, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-02-28
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structures of SARS-CoV-2 ADP-ribose phosphatase: from the apo form to ligand complexes.
Iucrj, 7, 2020
6W61
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BU of 6w61 by Molmil
Crystal Structure of the methyltransferase-stimulatory factor complex of NSP16 and NSP10 from SARS CoV-2.
Descriptor: 1,2-ETHANEDIOL, 2'-O-methyltransferase, CHLORIDE ION, ...
Authors:Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Godzik, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:The crystal structure of nsp10-nsp16 heterodimer from SARS-CoV-2 in complex with S-adenosylmethionine
Biorxiv, 2020

 

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