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PDB: 6634 results

4UVE
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BU of 4uve by Molmil
Discovery of pyrimidine isoxazoles InhA in complex with compound 9
Descriptor: 2-(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYLETHANOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ...
Authors:Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S.
Deposit date:2014-08-05
Release date:2015-09-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
4UVG
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BU of 4uvg by Molmil
Discovery of pyrimidine isoxazoles InhA in complex with compound 15
Descriptor: 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ...
Authors:Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S.
Deposit date:2014-08-05
Release date:2015-09-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
4V00
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BU of 4v00 by Molmil
Structural and functional characterization of a novel monotreme- specific protein from the milk of the platypus
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, MONOTREME LACTATING PROTEIN
Authors:Enjapoori, A.K, Newman, J, Polekina, G, Adams, T.E, Sharp, J.A, Peat, T.S, Nicholas, K.R.
Deposit date:2014-09-10
Release date:2015-09-30
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Structural characterization of a novel monotreme-specific protein with antimicrobial activity from the milk of the platypus.
Acta Crystallogr F Struct Biol Commun, 74, 2018
4V3J
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BU of 4v3j by Molmil
Structural and functional characterization of a novel monotreme- specific protein from the milk of the platypus
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, MONOTREME LACTATING PROTEIN
Authors:Kumar, A, Newman, J, Polekina, G, Adams, T.E, Sharp, J.A, Peat, T.S, Nicholas, K.R.
Deposit date:2014-10-20
Release date:2016-01-20
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structural characterization of a novel monotreme-specific protein with antimicrobial activity from the milk of the platypus.
Acta Crystallogr F Struct Biol Commun, 74, 2018
4DJB
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BU of 4djb by Molmil
A Structural Basis for the Assembly and Functions of a Viral Polymer that Inactivates Multiple Tumor Suppressors
Descriptor: E4-ORF3
Authors:Ou, H.D, Kwiatkowski, W, Deerinck, T.J, Noske, A, Blain, K.Y, Land, H.S, Soria, C, Powers, C.J, May, A.P, Shu, X, Tsien, R.Y, Fitzpatrick, J.A.J, Long, J.A, Ellisman, M.H, Choe, S, O'Shea, C.C.
Deposit date:2012-02-01
Release date:2012-10-31
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.053 Å)
Cite:A Structural Basis for the Assembly and Functions of a Viral Polymer that Inactivates Multiple Tumor Suppressors.
Cell(Cambridge,Mass.), 151, 2012
3ZSV
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BU of 3zsv by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium, 1,2-ETHANEDIOL, ACETIC ACID, ...
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZSY
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BU of 3zsy by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZSZ
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BU of 3zsz by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZT1
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BU of 3zt1 by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZT2
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BU of 3zt2 by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZT0
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BU of 3zt0 by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: (4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM, INTEGRASE, SULFATE ION
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZSW
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BU of 3zsw by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium, ACETIC ACID, CHLORIDE ION, ...
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZSR
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BU of 3zsr by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ...
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
Deposit date:2011-06-30
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZT4
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BU of 3zt4 by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: 1,2-ETHANEDIOL, 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ...
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C, Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design
Plos One, 7, 2012
3ZSQ
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BU of 3zsq by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, GLYCEROL, ...
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
Deposit date:2011-06-30
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZT3
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BU of 3zt3 by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: 1,2-ETHANEDIOL, 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ...
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZSX
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BU of 3zsx by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: 1,2-ETHANEDIOL, 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate, ACETATE ION, ...
Authors:Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
6R01
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BU of 6r01 by Molmil
Streptomyces lividans Ccsp mutant - H107A/H111A
Descriptor: COPPER (I) ION, Cytosolic copper storage protein
Authors:Straw, M.L, Hough, M.A, Worrall, J.A.
Deposit date:2019-03-12
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:A Histidine Residue and a Tetranuclear Cuprous-thiolate Cluster Dominate the Copper Loading Landscape of a Copper Storage Protein from Streptomyces lividans.
Chemistry, 25, 2019
4X9T
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BU of 4x9t by Molmil
Crystal structure of a TctC solute binding protein from Polaromonas (Bpro_3516, Target EFI-510338), no ligand
Descriptor: CHLORIDE ION, Uncharacterized protein UPF0065
Authors:Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
Deposit date:2014-12-11
Release date:2014-12-24
Last modified:2015-02-11
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Crystal structure of a TctC solute binding protein from Polaromonas (Bpro_3516, Target EFI-510338), no ligand
To be published
4XEQ
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BU of 4xeq by Molmil
CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM DESULFOVIBRIO VULGARIS (Deval_0042, TARGET EFI-510114) BOUND TO COPURIFIED (R)-PANTOIC ACID
Descriptor: PANTOATE, TRAP dicarboxylate transporter, DctP subunit
Authors:Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
Deposit date:2014-12-24
Release date:2015-01-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM DESULFOVIBRIO VULGARIS (Deval_0042, TARGET EFI-510114) BOUND TO COPURIFIED (R)-PANTOIC ACID
To be published
4XHD
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BU of 4xhd by Molmil
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1
Descriptor: GLYCEROL, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide, Nuclear receptor subfamily 1 group I member 2
Authors:Khan, J.A, Camac, D.M.
Deposit date:2015-01-05
Release date:2015-01-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Developing Adnectins That Target SRC Co-Activator Binding to PXR: A Structural Approach toward Understanding Promiscuity of PXR.
J.Mol.Biol., 427, 2015
4XF5
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BU of 4xf5 by Molmil
Crystal structure of a TRAP periplasmic solute binding protein from Chromohalobacter salexigens DSM 3043 (Csal_0678), Target EFI-501078, with bound (S)-(+)-2-Amino-1-propanol.
Descriptor: (2S)-2-aminopropan-1-ol, CHLORIDE ION, Twin-arginine translocation pathway signal
Authors:Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
Deposit date:2014-12-26
Release date:2015-01-28
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Crystal structure of a TRAP periplasmic solute binding protein from Chromohalobacter salexigens DSM 3043 (Csal_0678), Target EFI-501078, with bound (S)-(+)-2-Amino-1-propanol.
To be published
4XFR
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BU of 4xfr by Molmil
Crystal structure of a domain of unknown function (DUF1537) from Bordetella bronchiseptica (BB3215), Target EFI-511620, with bound citrate, domain swapped dimer, space group P6522
Descriptor: CITRIC ACID, Uncharacterized protein
Authors:Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
Deposit date:2014-12-28
Release date:2015-01-28
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Assignment of function to a domain of unknown function: DUF1537 is a new kinase family in catabolic pathways for acid sugars.
Proc.Natl.Acad.Sci.USA, 113, 2016
4XGJ
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BU of 4xgj by Molmil
Crystal structure of a domain of unknown function (DUF1537) from Pectobacterium atrosepticum (ECA3761), Target EFI-511609, APO structure, domain swapped dimer
Descriptor: Uncharacterized protein
Authors:Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
Deposit date:2014-12-30
Release date:2015-02-18
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Assignment of function to a domain of unknown function: DUF1537 is a new kinase family in catabolic pathways for acid sugars.
Proc.Natl.Acad.Sci.USA, 113, 2016
4XDG
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BU of 4xdg by Molmil
Crystal Structure of Quinone Reductase II in complex with 2-(4-aminophenyl)-5-methoxy-1-oxy-indol-3-one molecule
Descriptor: (2S)-2-(4-aminophenyl)-1-hydroxy-5-methoxy-1,2-dihydro-3H-indol-3-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Sirigu, S, Nepveu, F, Vuillard, L, Ferry, G, Isabet, T, Thompson, A, Boutin, J.A.
Deposit date:2014-12-19
Release date:2016-01-13
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Role of Quinone Reductase 2 in the Antimalarial Properties of Indolone-Type Derivatives.
Molecules, 22, 2017

223790

数据于2024-08-14公开中

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