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1B9T
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BU of 1b9t by Molmil
NOVEL AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE MAKE SELECTIVE INTERACTIONS WITH CONSERVED RESIDUES AND WATER MOLECULES IN THE ACTIVE SITE
Descriptor: 1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Finley, J.B, Atigadda, V.R, Duarte, F, Zhao, J.J, Brouillette, W.J, Air, G.M, Luo, M.
Deposit date:1999-02-15
Release date:1999-02-27
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site.
J.Mol.Biol., 293, 1999
1B9S
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BU of 1b9s by Molmil
NOVEL AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE MAKE SELECTIVE INTERACTIONS WITH CONSERVED RESIDUES AND WATER MOLECULES IN THE ACTIVE SITE
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID, CALCIUM ION, ...
Authors:Finley, J.B, Atigadda, V.R, Duarte, F, Zhao, J.J, Brouillette, W.J, Air, G.M, Luo, M.
Deposit date:1999-02-15
Release date:1999-02-26
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site.
J.Mol.Biol., 293, 1999
1B9V
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BU of 1b9v by Molmil
NOVEL AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE MAKE SELECTIVE INTERACTIONS WITH CONSERVED RESIDUES AND WATER MOLECULES IN TEH ACTIVE SITE
Descriptor: 1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Finley, J.B, Atigadda, V.R, Duarte, F, Zahao, J.J, Brouillette, W.J, Air, G.M, Luo, M.
Deposit date:1999-02-15
Release date:1999-02-27
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site.
J.Mol.Biol., 293, 1999
5AJ9
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BU of 5aj9 by Molmil
G7 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ARYLSULFATASE, CALCIUM ION, ...
Authors:Miton, C.M, Fischer, G, Jonas, S, Mohammed, M.F, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F.
Deposit date:2015-02-20
Release date:2016-03-16
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
8CKF
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BU of 8ckf by Molmil
Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand
Descriptor: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4
Authors:Thomas, A.M, McDonough, M.A, Schiedel, M, Conway, S.J.
Deposit date:2023-02-15
Release date:2023-08-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation.
Acs Chem.Biol., 18, 2023
4Y9S
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BU of 4y9s by Molmil
structure of an H300N mutant of potato epoxide hydrolase, StEH1
Descriptor: Epoxide hydrolase
Authors:Naworyta, A, Mowbray, S.L, Widersten, M.
Deposit date:2015-02-17
Release date:2015-09-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Expanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes.
ACS Catal, 5, 2015
4CYR
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BU of 4cyr by Molmil
G4 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa
Descriptor: ARYLSULFATASE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Miton, C.M, Jonas, S, Mohammed, M.F, Fischer, G, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F.
Deposit date:2014-04-14
Release date:2015-04-29
Last modified:2019-07-10
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
4CYS
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BU of 4cys by Molmil
G6 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa, in complex with Phenylphosphonic acid
Descriptor: AMMONIUM ION, ARYLSULFATASE, CALCIUM ION, ...
Authors:Miton, C.M, Jonas, S, Mohammed, M.F, Fischer, G, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F.
Deposit date:2014-04-14
Release date:2015-04-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
4CXS
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BU of 4cxs by Molmil
G4 mutant of PAS, arylsulfatase from Pseudomonas aeruginosa, in complex with Phenylphosphonic acid
Descriptor: ARYLSULFATASE, CALCIUM ION, SULFATE ION, ...
Authors:Miton, C.M, Jonas, S, Mohammed, M.F, Fischer, G, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F.
Deposit date:2014-04-08
Release date:2015-05-13
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
4CXU
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BU of 4cxu by Molmil
G4 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa, in complex with 3-Br-Phenolphenylphosphonate
Descriptor: 3-bromophenyl hydrogen (S)-phenylphosphonate, ARYLSULFATASE, CALCIUM ION
Authors:Miton, C.M, Jonas, S, Mohammed, M.F, Fischer, G, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F.
Deposit date:2014-04-08
Release date:2015-04-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
4CXK
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BU of 4cxk by Molmil
G9 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa
Descriptor: ARYLSULFATASE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Miton, C.M, Jonas, S, Mohammed, M.F, Fischer, G, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F.
Deposit date:2014-04-07
Release date:2015-04-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
7ZDD
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BU of 7zdd by Molmil
Crystal structure of TRIM33 PHD-Bromodomain isoform B in complex with H3K10ac histone peptide.
Descriptor: 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM33, Histone H3.X, ...
Authors:Caria, S, Duclos, S, Crespillo, S, Errey, J, Barker, J.J.
Deposit date:2022-03-29
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.625 Å)
Cite:Identification of Histone Peptide Binding Specificity and Small-Molecule Ligands for the TRIM33 alpha and TRIM33 beta Bromodomains.
Acs Chem.Biol., 17, 2022
6R1P
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BU of 6r1p by Molmil
EthR ligand complex
Descriptor: 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one, HTH-type transcriptional regulator EthR
Authors:Pohl, E, Tatum, N.
Deposit date:2019-03-14
Release date:2020-02-19
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds.
J Phys Chem Lett, 10, 2019
6R1S
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BU of 6r1s by Molmil
EthR ligand complex
Descriptor: 2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide, HTH-type transcriptional regulator EthR
Authors:Pohl, E, Tatum, N.
Deposit date:2019-03-14
Release date:2020-02-19
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds.
J Phys Chem Lett, 10, 2019
5G4E
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BU of 5g4e by Molmil
S. enterica HisA mutant D10G, Dup13-15, Q24L, G102A, V106L
Descriptor: 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, ACETIC ACID, GLYCEROL, ...
Authors:Soderholm, A, Guo, X, Newton, M, Nasvall, J, Duarte, F, Andersson, D, Patrick, W, Selmer, M.
Deposit date:2016-05-12
Release date:2017-04-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5G2I
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BU of 5g2i by Molmil
S. enterica HisA mutant Dup13-15(VVR)
Descriptor: 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, PHOSPHATE ION, SODIUM ION
Authors:Guo, X, Soderholm, A, Newton, M, Nasvall, J, Duarte, F, Andersson, D, Patrick, W, Selmer, M.
Deposit date:2016-04-08
Release date:2017-04-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5G2H
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BU of 5g2h by Molmil
S. enterica HisA with mutation L169R
Descriptor: 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, GLYCEROL, SODIUM ION, ...
Authors:Newton, M, Guo, X, Soderholm, A, Nasvall, J, Duarte, F, Andersson, D, Patrick, W, Selmer, M.
Deposit date:2016-04-08
Release date:2017-04-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5G4W
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BU of 5g4w by Molmil
S. enterica HisA mutant D7N, D10G, Dup13-15 (VVR) with substrate ProFAR
Descriptor: GLYCEROL, HISA, [(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Authors:Guo, X, Soderholm, A, Newton, M, Nasvall, J, Duarte, F, Andersson, D, Patrick, W, Selmer, M.
Deposit date:2016-05-17
Release date:2017-04-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017

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