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1BU5
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BU of 1bu5 by Molmil
X-RAY CRYSTAL STRUCTURE OF THE DESULFOVIBRIO VULGARIS (HILDENBOROUGH) APOFLAVODOXIN-RIBOFLAVIN COMPLEX
Descriptor: PROTEIN (FLAVODOXIN), RIBOFLAVIN, SULFATE ION
Authors:Walsh, M.A, Mccarthy, A, O'Farrell, P.A, Mccardle, P, Cunningham, P.D, Mayhew, S.G, Higgins, T.M.
Deposit date:1998-09-12
Release date:1999-02-09
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:X-ray crystal structure of the Desulfovibrio vulgaris (Hildenborough) apoflavodoxin-riboflavin complex.
Eur.J.Biochem., 258, 1998
3LZT
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BU of 3lzt by Molmil
REFINEMENT OF TRICLINIC LYSOZYME AT ATOMIC RESOLUTION
Descriptor: ACETATE ION, LYSOZYME, NITRATE ION
Authors:Walsh, M.A, Schneider, T, Sieker, L.C, Dauter, Z, Lamzin, V, Wilson, K.S.
Deposit date:1997-03-23
Release date:1998-03-25
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (0.925 Å)
Cite:Refinement of triclinic hen egg-white lysozyme at atomic resolution.
Acta Crystallogr.,Sect.D, 54, 1998
4LZT
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BU of 4lzt by Molmil
ATOMIC RESOLUTION REFINEMENT OF TRICLINIC HEW LYSOZYME AT 295K
Descriptor: LYSOZYME, NITRATE ION
Authors:Walsh, M.A, Schneider, T, Sieker, L.C, Dauter, Z, Lamzin, V, Wilson, K.S.
Deposit date:1997-03-31
Release date:1998-04-01
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Refinement of triclinic hen egg-white lysozyme at atomic resolution.
Acta Crystallogr.,Sect.D, 54, 1998
1SRV
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BU of 1srv by Molmil
THERMUS THERMOPHILUS GROEL (HSP60 CLASS) FRAGMENT (APICAL DOMAIN) COMPRISING RESIDUES 192-336
Descriptor: PROTEIN (GROEL (HSP60 CLASS))
Authors:Walsh, M.A, Dementieva, I, Evans, G, Sanishvili, R, Joachimiak, A.
Deposit date:1999-03-02
Release date:1999-03-12
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Taking MAD to the extreme: ultrafast protein structure determination.
Acta Crystallogr.,Sect.D, 55, 1999
1DW9
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BU of 1dw9 by Molmil
Structure of cyanase reveals that a novel dimeric and decameric arrangement of subunits is required for formation of the enzyme active site
Descriptor: CHLORIDE ION, CYANATE LYASE, SULFATE ION
Authors:Walsh, M.A, Otwinowski, Z, Perrakis, A, Anderson, P.M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:1999-12-03
Release date:2000-05-16
Last modified:2019-08-21
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of Cyanase Reveals that a Novel Dimeric and Decameric Arrangement of Subunits is Required for Formation of the Enzyme Active Site
Structure, 8, 2000
1DWK
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BU of 1dwk by Molmil
STRUCTURE OF CYANASE WITH THE DI-ANION OXALATE BOUND AT THE ENZYME ACTIVE SITE
Descriptor: CYANATE HYDRATASE, OXALATE ION, SULFATE ION
Authors:Walsh, M.A, Otwinowski, Z, Perrakis, A, Anderson, P.M, Joachimiak, A.
Deposit date:1999-12-07
Release date:2000-05-16
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of Cyanase Reveals that a Novel Dimeric and Decameric Arrangement of Subunits is Required for Formation of the Enzyme Active Site.
Structure, 8, 2000
1AZL
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BU of 1azl by Molmil
G61V FLAVODOXIN MUTANT FROM DESULFOVIBRIO VULGARIS
Descriptor: FLAVIN MONONUCLEOTIDE, FLAVODOXIN
Authors:Walsh, M.A, Mccarthy, A, O'Farrell, P.A, Voordouw, G, Higgins, T, Mayhew, S.G.
Deposit date:1997-11-18
Release date:1998-05-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Modulation of the redox potentials of FMN in Desulfovibrio vulgaris flavodoxin: thermodynamic properties and crystal structures of glycine-61 mutants.
Biochemistry, 37, 1998
7Z4S
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BU of 7z4s by Molmil
Crystal structure of SARS-CoV-2 Mpro in complex with cyclic peptide GM4 including unnatural amino acids.
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ...
Authors:Owen, C.D, Miura, T, Malla, T, Lukacik, L, Strain-Damerell, C.M, Tumber, A, Brewitz, L, McDonough, M.A, Salah, E, Terasaka, N, Katoh, T, Kawamura, A, Schofield, C.J, Suga, H, Walsh, M.A.
Deposit date:2022-03-04
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:In vitro selection of macrocyclic peptide inhibitors containing cyclic gamma 2,4 -amino acids targeting the SARS-CoV-2 main protease.
Nat.Chem., 15, 2023
7AEG
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BU of 7aeg by Molmil
SARS-CoV-2 main protease in a covalent complex with SDZ 224015 derivative, compound 5
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide
Authors:Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A.
Deposit date:2020-09-17
Release date:2021-07-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Sci Rep, 11, 2021
7AEH
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BU of 7aeh by Molmil
SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1
Descriptor: (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A.
Deposit date:2020-09-17
Release date:2021-07-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Sci Rep, 11, 2021
7Z59
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BU of 7z59 by Molmil
SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative
Descriptor: (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5
Authors:Owen, C.D, Malla, T.R, Brewitz, L, Lukacik, P, Strain-Damerell, C, Mikolajek, H, Muntean, D.G, Aslam, H, Salah, E, Tumber, A, Schofield, C.J, Walsh, M.A.
Deposit date:2022-03-08
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine.
J.Med.Chem., 65, 2022
6AC6
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BU of 6ac6 by Molmil
Ab initio crystal structure of Selenomethionine labelled Mycobacterium smegmatis Mfd
Descriptor: Mycobacterium smegmatis Mfd, SULFATE ION
Authors:Putta, S, Fox, G.C, Walsh, M.A, Rao, D.N, Nagaraja, V, Natesh, R.
Deposit date:2018-07-25
Release date:2019-08-28
Method:X-RAY DIFFRACTION (2.989 Å)
Cite:Structural basis for nucleotide-mediated remodelling mechanism of Mycobacterium Mfd
To Be Published
6ACA
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BU of 6aca by Molmil
Crystal structure of Mycobacterium tuberculosis Mfd at 3.6 A resolution
Descriptor: Mycobacterium tuberculosis Mfd
Authors:Putta, S, Fox, G.C, Walsh, M.A, Rao, D.N, Nagaraja, V, Natesh, R.
Deposit date:2018-07-26
Release date:2019-08-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Structural basis for nucleotide-mediated remodelling mechanism of Mycobacterium Mfd
To Be Published
6AC8
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BU of 6ac8 by Molmil
Crystal structure of Mycobacterium smegmatis Mfd at 2.75 A resolution
Descriptor: Mycobacterium smegmatis Mfd, SULFATE ION
Authors:Putta, S, Fox, G.C, Walsh, M.A, Rao, D.N, Nagaraja, V, Natesh, R.
Deposit date:2018-07-25
Release date:2019-08-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural basis for nucleotide-mediated remodelling mechanism of Mycobacterium Mfd
To Be Published
6ACX
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BU of 6acx by Molmil
Crystal structure of Mycobacterium smegmatis Mfd in complex with ADP + Pi at 3.5 A resolution.
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Mycobacterium smegmatis Mfd, PHOSPHATE ION, ...
Authors:Putta, S, Fox, G.C, Walsh, M.A, Rao, D.N, Nagaraja, V, Natesh, R.
Deposit date:2018-07-27
Release date:2019-08-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structural basis for nucleotide-mediated remodelling mechanism of Mycobacterium Mfd
To Be Published
8P1R
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BU of 8p1r by Molmil
Bifidobacterium asteroides alpha-L-fucosidase (TT1819) catalytic mutant.
Descriptor: 1,2-ETHANEDIOL, Bifidobacterium asteroides alpha-L-fucosidase (TT1819) catalytic mutant, MAGNESIUM ION
Authors:Owen, C.D, Penner, M, Gascuena, A.N, Wu, H, Hernando, P.J, Monaco, S, Le Gall, G, Gardner, R, Ndeh, D, Urbanowicz, P.A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N.
Deposit date:2023-05-12
Release date:2024-03-27
Method:X-RAY DIFFRACTION (1.659 Å)
Cite:Exploring sequence, structure and function of microbial fucosidases from glycoside hydrolase GH29 family
To Be Published
8B2T
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BU of 8b2t by Molmil
SARS-CoV-2 Main Protease (Mpro) in complex with nirmatrelvir alkyne
Descriptor: 3C-like proteinase nsp5, Nirmatrelvir (reacted form)
Authors:Owen, C.D, Crawshaw, A.D, Warren, A.J, Trincao, J, Zhao, Y, Brewitz, L, Malla, T.R, Salah, E, Petra, L, Strain-Damerell, C, Schofield, C.J, Walsh, M.A.
Deposit date:2022-09-14
Release date:2023-02-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.893 Å)
Cite:Alkyne Derivatives of SARS-CoV-2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine.
J.Med.Chem., 66, 2023
6YB7
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BU of 6yb7 by Molmil
SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19).
Descriptor: 3C-like proteinase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE
Authors:Owen, C.D, Lukacik, P, Strain-Damerell, C.M, Douangamath, A, Powell, A.J, Fearon, D, Brandao-Neto, J, Crawshaw, A.D, Aragao, D, Williams, M, Flaig, R, Hall, D.R, McAuley, K.E, Mazzorana, M, Stuart, D.I, von Delft, F, Walsh, M.A.
Deposit date:2020-03-16
Release date:2020-03-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:COVID-19 main protease with unliganded active site
To Be Published
5G62
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BU of 5g62 by Molmil
S.pneumoniae ABC-transporter substrate binding protein FusA EF-hand mutant in complex with fructo-nystose
Descriptor: ABC TRANSPORTER, SUBSTRATE-BINDING PROTEIN, CALCIUM ION, ...
Authors:Culurgioni, S, Harris, G, Singh, A.K, King, S.J, Walsh, M.A.
Deposit date:2016-06-10
Release date:2017-01-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural Basis for Regulation and Specificity of Fructooligosaccharide Import in Streptococcus pneumoniae.
Structure, 25, 2017
5G61
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BU of 5g61 by Molmil
S.pneumoniae ABC-transporter substrate binding protein FusA in complex with fructo-nystose
Descriptor: ABC TRANSPORTER, SUBSTRATE-BINDING PROTEIN, CALCIUM ION, ...
Authors:Culurgioni, S, Harris, G, Singh, A.K, King, S.J, Walsh, M.A.
Deposit date:2016-06-10
Release date:2017-01-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis for Regulation and Specificity of Fructooligosaccharide Import in Streptococcus pneumoniae.
Structure, 25, 2017
5G5Z
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BU of 5g5z by Molmil
S.pneumoniae ABC-transporter substrate binding protein FusA in complex with kestose
Descriptor: ABC TRANSPORTER, SUBSTRATE-BINDING PROTEIN, CALCIUM ION, ...
Authors:Culurgioni, S, Harris, G, Singh, A.K, King, S.J, Walsh, M.A.
Deposit date:2016-06-10
Release date:2017-01-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structural Basis for Regulation and Specificity of Fructooligosaccharide Import in Streptococcus pneumoniae.
Structure, 25, 2017
5G5Y
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BU of 5g5y by Molmil
S.pneumoniae ABC-transporter substrate binding protein FusA apo structure
Descriptor: ABC TRANSPORTER, SUBSTRATE-BINDING PROTEIN, CALCIUM ION, ...
Authors:Culurgioni, S, Harris, G, Singh, A.K, King, S.J, Walsh, M.A.
Deposit date:2016-06-10
Release date:2017-01-18
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Structural Basis for Regulation and Specificity of Fructooligosaccharide Import in Streptococcus pneumoniae.
Structure, 25, 2017
5G60
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BU of 5g60 by Molmil
S.pneumoniae ABC-transporter substrate binding protein FusA in complex with nystose
Descriptor: ABC TRANSPORTER, SUBSTRATE-BINDING PROTEIN, CALCIUM ION, ...
Authors:Culurgioni, S, Harris, G, Singh, A.K, King, S.J, Walsh, M.A.
Deposit date:2016-06-10
Release date:2017-01-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural Basis for Regulation and Specificity of Fructooligosaccharide Import in Streptococcus pneumoniae.
Structure, 25, 2017
7OFZ
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BU of 7ofz by Molmil
Nontypeable Haemophillus influenzae SapA in complex with double stranded RNA
Descriptor: ABC-type transport system, periplasmic component, involved in antimicrobial peptide resistance, ...
Authors:Lukacik, P, Owen, C.D, Nettleship, J.E, Bird, L.E, Owens, R.J, Walsh, M.A.
Deposit date:2021-05-05
Release date:2021-10-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif.
Plos One, 16, 2021
7OG0
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BU of 7og0 by Molmil
Nontypeable Haemophillus influenzae SapA in open and closed conformations, in complex with double stranded RNA
Descriptor: ABC-type transport system, periplasmic component, involved in antimicrobial peptide resistance, ...
Authors:Lukacik, P, Owen, C.D, Nettleship, J.E, Bird, L.E, Owens, R.J, Walsh, M.A.
Deposit date:2021-05-05
Release date:2021-10-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif.
Plos One, 16, 2021

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PDB entries from 2024-03-27

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