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2WW5
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BU of 2ww5 by Molmil
3D-structure of the modular autolysin LytC from Streptococcus pneumoniae at 1.6 A resolution
Descriptor: 1,4-BETA-N-ACETYLMURAMIDASE, CHLORIDE ION, CHOLINE ION, ...
Authors:Perez-Dorado, I, Sanles, R, Hermoso, J.A, Gonzalez, A, Garcia, A, Garcia, P, Garcia, J.L, Menendez, M.
Deposit date:2009-10-21
Release date:2010-04-21
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Insights Into Pneumococcal Fratricide from the Crystal Structures of the Modular Killing Factor Lytc.
Nat.Struct.Mol.Biol., 17, 2010
4CG9
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BU of 4cg9 by Molmil
Human choline kinase a1 in complex with compound 12
Descriptor: CHOLINE KINASE ALPHA, N,N-dimethyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium-4-amine
Authors:Rubio-Ruiz, B, Figuerola-Conchas, A, Ramos-Torrecillas, J, Capitan-Canadas, F, Rios-Marco, P, Carrasco, M.P, Gallo, M.A, Espinosa, A, Marco, C, Concepcion, C, Entrena-Guadix, A, Hurtado-Guerrero, R, Conejo-Garcia, A.
Deposit date:2013-11-21
Release date:2014-01-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
J.Med.Chem., 57, 2014
4CGA
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BU of 4cga by Molmil
Human choline kinase a1 in complex with compound 5
Descriptor: CHOLINE KINASE ALPHA, N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine
Authors:Rubio-Ruiz, B, Figuerola-Conchas, A, Ramos-Torrecillas, J, Capitan-Canadas, F, Rios-Marco, P, Carrasco, M.P, Gallo, M.A, Espinosa, A, Marco, C, Concepcion, C, Entrena-Guadix, A, Hurtado-Guerrero, R, Conejo-Garcia, A.
Deposit date:2013-11-21
Release date:2014-01-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
J.Med.Chem., 57, 2014
7YX8
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BU of 7yx8 by Molmil
Crystal structure of the AM0627 (E326A) inactive mutant in complex with PSGL-1-like bis-T glycopeptide and Zn2+
Descriptor: GLYCEROL, PSGL-1-like bis-T glycopeptide, Peptidase M60 domain-containing protein, ...
Authors:Taleb, V, Liao, Q, Narimatsu, Y, Garcia-Garcia, A, Companon, I, Borges, R.J, Gonzalez-Ramirez, A.M, Corzana, F, Clausen, H, Rovira, C, Hurtado-Guerrero, R.
Deposit date:2022-02-15
Release date:2022-07-20
Last modified:2022-08-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut.
Nat Commun, 13, 2022
5G1O
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BU of 5g1o by Molmil
Aspartate transcarbamoylase domain of human CAD in apo form
Descriptor: 1,2-ETHANEDIOL, CAD protein, GLYCEROL
Authors:Ruiz-Ramos, A, Grande-Garcia, A, Moreno-Morcillo, M.D, Ramon-Maiques, S.
Deposit date:2016-03-29
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure and Functional Characterization of Human Aspartate Transcarbamoylase, the Target of the Anti-Tumoral Drug Pala.
Structure, 24, 2016
5G1P
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BU of 5g1p by Molmil
Aspartate transcarbamoylase domain of human CAD bound to carbamoyl phosphate
Descriptor: CAD PROTEIN, PHOSPHORIC ACID MONO(FORMAMIDE)ESTER
Authors:Ruiz-Ramos, A, Grande-Garcia, A, Moreno-Morcillo, M.D, Ramon-Maiques, S.
Deposit date:2016-03-29
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:Structure and Functional Characterization of Human Aspartate Transcarbamoylase, the Target of the Anti-Tumoral Drug Pala.
Structure, 24, 2016
5G1N
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BU of 5g1n by Molmil
Aspartate transcarbamoylase domain of human CAD bound to PALA
Descriptor: 1,2-ETHANEDIOL, CAD PROTEIN, N-(PHOSPHONACETYL)-L-ASPARTIC ACID
Authors:Ruiz-Ramos, A, Grande-Garcia, A, Moreno-Morcillo, M.D, Ramon-Maiques, S.
Deposit date:2016-03-29
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure and Functional Characterization of Human Aspartate Transcarbamoylase, the Target of the Anti-Tumoral Drug Pala.
Structure, 24, 2016
6CBX
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BU of 6cbx by Molmil
Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, N-lysine methyltransferase SMYD2, ...
Authors:ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC)
Deposit date:2018-02-05
Release date:2018-03-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497
to be published
5WCG
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BU of 5wcg by Molmil
SET and MYND Domain Containing protein 2
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, N-lysine methyltransferase SMYD2, ...
Authors:Dong, A, Zeng, H, Walker, J.R, Hutch, A, Seitova, A, Tatlock, J, Kumpf, R, Owen, A, Taylor, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC)
Deposit date:2017-06-30
Release date:2017-08-02
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:The crystal structure of SMYD2 in complex with compound MTF003
to be published
6CBY
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BU of 6cby by Molmil
Crystal structure of human SET and MYND Domain Containing protein 2 with MTF9975
Descriptor: N-lysine methyltransferase SMYD2, ZINC ION, [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone
Authors:ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC)
Deposit date:2018-02-05
Release date:2018-03-14
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase.
J.Med.Chem., 62, 2019
5NNQ
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BU of 5nnq by Molmil
Aspartate transcarbamoylase from Chaetomium thermophilum CAD-like bound to carbamoyl phosphate
Descriptor: GLYCEROL, ctATC
Authors:Moreno-Morcillo, M, Grande-Garcia, A, Ramon-Maiques, S.
Deposit date:2017-04-10
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Structural Insight into the Core of CAD, the Multifunctional Protein Leading De Novo Pyrimidine Biosynthesis.
Structure, 25, 2017
5NNN
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BU of 5nnn by Molmil
Aspartate transcarbamoylase from Chaetomium thermophilum CAD-like
Descriptor: GLYCEROL, ctATC
Authors:Moreno-Morcillo, M, Grande-Garcia, A, Ramon-Maiques, S.
Deposit date:2017-04-10
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Structural Insight into the Core of CAD, the Multifunctional Protein Leading De Novo Pyrimidine Biosynthesis.
Structure, 25, 2017
5FUT
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BU of 5fut by Molmil
Human choline kinase a1 in complex with compound 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin- 1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium (compound BR25)
Descriptor: 1,2-ETHANEDIOL, 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium, CHOLINE KINASE ALPHA
Authors:Serran-Aguilera, L, Denton, H, Rubio-Ruiz, B, Lopez-Gutierrez, B, Entrena, A, Izquierdo, L, Smith, T.K, Conejo-Garcia, A, Hurtado-Guerrero, R.
Deposit date:2016-01-29
Release date:2016-09-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Plasmodium Falciparum Choline Kinase Inhibition Leads to a Major Decrease in Phosphatidylethanolamine Causing Parasite Death.
Sci.Rep., 6, 2016
6TKV
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BU of 6tkv by Molmil
Crystal structure of the human FUT8 in complex with GDP and a biantennary complex N-glycan
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-(1,6)-fucosyltransferase, GLYCEROL, ...
Authors:Garcia-Garcia, A, Ceballos-Laita, L, Serna, L, Artschwager, R, Reichardt, N.C, Corzana, F, Hurtado-Guerrero, R.
Deposit date:2019-11-29
Release date:2020-01-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for substrate specificity and catalysis of alpha 1,6-fucosyltransferase.
Nat Commun, 11, 2020
7PN4
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BU of 7pn4 by Molmil
Evolved unspecific peroxygenase with A77L mutation in complex with naphthalene
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Aromatic peroxygenase, CHLORIDE ION, ...
Authors:Fernandez-Garcia, A, Sanz-Aparicio, J.
Deposit date:2021-09-06
Release date:2023-01-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
Angew.Chem.Int.Ed.Engl., 62, 2023
7PN5
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BU of 7pn5 by Molmil
Evolved unspecific peroxygenase with A77L mutation in complex with hexane
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Aromatic peroxygenase, CHLORIDE ION, ...
Authors:Fernandez-Garcia, A, Sanz-Aparicio, J.
Deposit date:2021-09-06
Release date:2023-01-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
Angew.Chem.Int.Ed.Engl., 62, 2023
7PN7
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BU of 7pn7 by Molmil
Evolved unspecific peroxygenase with A77L mutation in complex with palmitoleic acid
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Aromatic peroxygenase, CHLORIDE ION, ...
Authors:Fernandez-Garcia, A, Sanz-Aparicio, J.
Deposit date:2021-09-06
Release date:2023-01-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
Angew.Chem.Int.Ed.Engl., 62, 2023
7PN6
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BU of 7pn6 by Molmil
Evolved unspecific peroxygenase with A77L mutation in complex with myristic acid
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Aromatic peroxygenase, CHLORIDE ION, ...
Authors:Fernandez-Garcia, A, Sanz-Aparicio, J.
Deposit date:2021-09-06
Release date:2023-01-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
Angew.Chem.Int.Ed.Engl., 62, 2023
7PN8
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BU of 7pn8 by Molmil
Evolved unspecific peroxygenase with A77L mutation in complex with tetradecane
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Aromatic peroxygenase, CHLORIDE ION, ...
Authors:Fernandez-Garcia, A, Sanz-Aparicio, J.
Deposit date:2021-09-06
Release date:2023-01-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
Angew.Chem.Int.Ed.Engl., 62, 2023
7PN9
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BU of 7pn9 by Molmil
Evolved unspecific peroxygenase with A77L mutation in complex with lauric acid
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Aromatic peroxygenase, CHLORIDE ION, ...
Authors:Fernandez-Garcia, A, Sanz-Aparicio, J.
Deposit date:2021-09-06
Release date:2023-01-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
Angew.Chem.Int.Ed.Engl., 62, 2023
7PNA
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BU of 7pna by Molmil
Evolved unspecific peroxygenase with A77L mutation in complex with 12-methoxylauric acid
Descriptor: 12-methoxylauric acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Aromatic peroxygenase, ...
Authors:Fernandez-Garcia, A, Sanz-Aparicio, J.
Deposit date:2021-09-06
Release date:2023-01-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
Angew.Chem.Int.Ed.Engl., 62, 2023
7SO8
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BU of 7so8 by Molmil
Crystal structure of Glutathione S-Transferase from Shrimp Litopenaeus vannamei in complex with silver ions and a molecules of Glutathione binding in G-site and H-site
Descriptor: GLUTATHIONE, Glutathione transferase, PENTAETHYLENE GLYCOL, ...
Authors:Escudero-Garcia, A, Rudino-Pinera, E, Miranda-Blancas, R.
Deposit date:2021-10-29
Release date:2022-11-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Inhibition of GST class Mu of the shrimp Litopenaeus vannamei by binding silver ions in H-site.
To Be Published
8DWB
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BU of 8dwb by Molmil
Neuraminidase from influenza virus A/Moscow/10/1999(H3N2) in complex with sialic acid
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, N-acetyl-alpha-neuraminic acid, ...
Authors:Lei, R, Hernandez Garcia, A.
Deposit date:2022-08-01
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:Mutational fitness landscape of human influenza H3N2 neuraminidase.
Cell Rep, 42, 2023
5NNL
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BU of 5nnl by Molmil
Inactive dihydroorotase-like domain of Chaetomium thermophilum CAD-like multifunctional protein
Descriptor: Inactive dihydroorotase-like domain
Authors:Ramon-Maiques, S, Moreno-Morcillo, M, Grande-Garcia, A.
Deposit date:2017-04-10
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structural Insight into the Core of CAD, the Multifunctional Protein Leading De Novo Pyrimidine Biosynthesis.
Structure, 25, 2017
2WA4
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BU of 2wa4 by Molmil
FACTOR INHIBITING HIF-1 ALPHA WITH N,3-dihydroxybenzamide
Descriptor: FE (II) ION, HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, N,3-DIHYDROXYBENZAMIDE, ...
Authors:Conejo-Garcia, A, Lienard, B.M.R, Clifton, I.J, McDonough, M.A, Schofield, C.J.
Deposit date:2009-02-02
Release date:2010-04-21
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for binding of cyclic 2-oxoglutarate analogues to factor-inhibiting hypoxia-inducible factor.
Bioorg. Med. Chem. Lett., 20, 2010

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