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3CCD
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BU of 3ccd by Molmil
1.0 A Structure of Post-Succinimide His15Asp HPr
Descriptor: Phosphocarrier protein HPr, SULFATE ION
Authors:Napper, S, Prasad, L, Delbaere, L.T.J.
Deposit date:2008-02-25
Release date:2008-10-21
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1 Å)
Cite:Structural investigation of a phosphorylation-catalyzed, isoaspartate-free, protein succinimide: crystallographic structure of post-succinimide His15Asp histidine-containing protein
Biochemistry, 47, 2008
4WJX
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BU of 4wjx by Molmil
Crystal structure of human chitotriosidase-1 catalytic domain at 1.0 A resolution
Descriptor: Chitotriosidase-1, L(+)-TARTARIC ACID
Authors:Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A.
Deposit date:2014-10-01
Release date:2015-07-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1 Å)
Cite:New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM
Acta Crystallogr.,Sect.D, 71, 2015
292D
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BU of 292d by Molmil
INTERACTION BETWEEN THE LEFT-HANDED Z-DNA AND POLYAMINE:THE CRYSTAL STRUCTURE OF THE D(CG)3 AND N-(2-AMINOETHYL)-1,4-DIAMINOBUTANE COMPLEX
Descriptor: 1-(AMINOETHYL)AMINO-4-AMINOBUTANE, DNA (5'-D(*CP*GP*CP*GP*CP*G)-3'), MAGNESIUM ION, ...
Authors:Ohishi, H, Kunisawa, S, Van Der Marel, G, Van Boom, J.H, Rich, A, Wang, A.H.-J, Tomita, K, Hakoshima, T.
Deposit date:1991-10-09
Release date:1996-12-02
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1 Å)
Cite:Interaction between the left-handed Z-DNA and polyamine. The crystal structure of the d(CG)3 and N-(2-aminoethyl)-1,4-diamino-butane complex.
FEBS Lett., 284, 1991
7UYD
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BU of 7uyd by Molmil
Inhibitor bound VIM1
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ...
Authors:Fischmann, T.O, Scapin, G.
Deposit date:2022-05-06
Release date:2023-05-24
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1 Å)
Cite:Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
6Q49
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BU of 6q49 by Molmil
CDK2 in complex with FragLite6
Descriptor: 4-bromanyl-1~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE
Authors:Wood, D.J, Martin, M.P, Noble, M.E.M.
Deposit date:2018-12-05
Release date:2019-03-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1 Å)
Cite:FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
6IXD
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BU of 6ixd by Molmil
X-ray crystal structure of bPI-11 hiv-1 protease complex
Descriptor: (4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, CHLORIDE ION, GLYCEROL, ...
Authors:Adachi, M, Hidaka, K.
Deposit date:2018-12-10
Release date:2019-05-22
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Acquired Removability of Aspartic Protease Inhibitors by Direct Biotinylation.
Bioconjug.Chem., 30, 2019
2ABB
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BU of 2abb by Molmil
Structure of PETN reductase Y186F in complex with cyanide
Descriptor: FLAVIN MONONUCLEOTIDE, ISOPROPYL ALCOHOL, THIOCYANATE ION, ...
Authors:Khan, H, Barna, T, Bruce, N.C, Munro, A.W, Leys, D, Scrutton, N.S.
Deposit date:2005-07-15
Release date:2005-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1 Å)
Cite:Proton transfer in the oxidative half-reaction of pentaerythritol tetranitrate reductase
Febs J., 272, 2005
1UZV
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BU of 1uzv by Molmil
High affinity fucose binding of Pseudomonas aeruginosa lectin II: 1.0 A crystal structure of the complex
Descriptor: CALCIUM ION, PSEUDOMONAS AERUGINOSA LECTIN II, SULFATE ION, ...
Authors:Mitchell, E, Sabin, C.D, Snajdrova, L, Budova, M, Perret, S, Gautier, C, Gilboa-Garber, N, Koca, J, Wimmerova, M, Imberty, A.
Deposit date:2004-03-17
Release date:2004-12-08
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1 Å)
Cite:High Affinity Fucose Binding of Pseudomonas Aeruginosa Lectin Pa-Iil: 1.0 A Resolution Crystal Structure of the Complex Combined with Thermodynamics and Computational Chemistry Approaches.
Proteins, 58, 2005
1K6U
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BU of 1k6u by Molmil
Crystal Structure of Cyclic Bovine Pancreatic Trypsin Inhibitor
Descriptor: 1,2-ETHANEDIOL, PANCREATIC TRYPSIN INHIBITOR, SULFATE ION
Authors:Botos, I, Wu, Z, Lu, W, Wlodawer, A.
Deposit date:2001-10-17
Release date:2001-12-19
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1 Å)
Cite:Crystal structure of a cyclic form of bovine pancreatic trypsin inhibitor.
FEBS Lett., 509, 2001
1HJ8
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BU of 1hj8 by Molmil
1.00 AA Trypsin from Atlantic Salmon
Descriptor: BENZAMIDINE, CALCIUM ION, SULFATE ION, ...
Authors:Leiros, H.-K.S, Mcsweeney, S.M, Smalas, A.O.
Deposit date:2001-01-09
Release date:2002-01-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1 Å)
Cite:Atomic Resolution Structure of Trypsin Provide Insight Into Structural Radiation Damage
Acta Crystallogr.,Sect.D, 57, 2001
4XZH
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BU of 4xzh by Molmil
Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1 Å)
Cite:Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
2A6Z
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BU of 2a6z by Molmil
Crystal structure of Emp47p carbohydrate recognition domain (CRD), monoclinic crystal form 1
Descriptor: Emp47p (form2)
Authors:Satoh, T, Sato, K, Kanoh, A, Yamashita, K, Kato, R, Nakano, A, Wakatsuki, S.
Deposit date:2005-07-04
Release date:2006-01-31
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1 Å)
Cite:Structures of the carbohydrate recognition domain of Ca2+-independent cargo receptors Emp46p and Emp47p.
J.Biol.Chem., 281, 2006
1TT8
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BU of 1tt8 by Molmil
CHORISMATE LYASE WITH PRODUCT, 1.0 A RESOLUTION
Descriptor: Chorismate-pyruvate lyase, P-HYDROXYBENZOIC ACID
Authors:Gallagher, D.T, Mayhew, M, Holden, M.J, Vilker, V, Howard, A.
Deposit date:2004-06-22
Release date:2004-12-28
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1 Å)
Cite:Structural analysis of ligand binding and catalysis in chorismate lyase.
Arch.Biochem.Biophys., 445, 2006
2QSK
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BU of 2qsk by Molmil
Atomic-resolution crystal structure of the Recombinant form of Scytovirin
Descriptor: CHLORIDE ION, GLYCEROL, scytovirin
Authors:Moulaei, T, Botos, I, Ziolkowska, N.E, Dauter, Z, Wlodawer, A.
Deposit date:2007-07-31
Release date:2007-11-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1 Å)
Cite:Atomic-resolution crystal structure of the antiviral lectin scytovirin.
Protein Sci., 16, 2007
7FR6
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BU of 7fr6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890147894
Descriptor: (azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
1N4V
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BU of 1n4v by Molmil
ATOMIC RESOLUTION STRUCTURE OF CHOLESTEROL OXIDASE @pH 5.8 (STREPTOMYCES SP. SA-COO)
Descriptor: Cholesterol oxidase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL
Authors:Vrielink, A, Lario, P.I.
Deposit date:2002-11-01
Release date:2004-04-27
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1 Å)
Cite:Atomic resolution crystallography reveals how changes in pH shape the protein microenvironment
Nat.Chem.Biol., 2, 2006
7FR5
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BU of 7fr5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890189003
Descriptor: 2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FRA
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BU of 7fra by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1343520564
Descriptor: 6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR7
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BU of 7fr7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z431872694
Descriptor: 6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR8
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BU of 7fr8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890408258 - (R) isomer
Descriptor: (2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR4
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BU of 7fr4 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) isomer
Descriptor: 2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FRB
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BU of 7frb by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551426009 - (S) isomer
Descriptor: 1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR3
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BU of 7fr3 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer
Descriptor: 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FRC
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BU of 7frc by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A05 - (R) isomer
Descriptor: 3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FRD
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BU of 7frd by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A25A - (S) isomer
Descriptor: 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published

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