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4HEZ
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BU of 4hez by Molmil
Activity Enhancers of H64A Variant of Human Carbonic Anhydrase II Possess Multiple Binding Sites within and around the Enzyme Structure
Descriptor: 1-METHYLIMIDAZOLE, Carbonic anhydrase 2, ZINC ION
Authors:Aggarwal, M, McKenna, R.
Deposit date:2012-10-04
Release date:2013-10-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.3446 Å)
Cite:Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles.
IUCrJ, 1, 2014
4QUS
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BU of 4qus by Molmil
1.28 Angstrom resolution crystal structure of predicted acyltransferase with acyl-CoA N-acyltransferase domain (ypeA) from Escherichia coli str. K-12 substr. MG1655
Descriptor: 1,2-ETHANEDIOL, Acetyltransferase YpeA, PHOSPHATE ION
Authors:Halavaty, A.S, Filippova, E.V, Minasov, G, Flores, K.J, Dubrovska, I, Shuvalova, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2014-07-11
Release date:2014-07-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:1.28 Angstrom resolution crystal structure of predicted acyltransferase with acyl-CoA N-acyltransferase domain (ypeA) from Escherichia coli str. K-12 substr. MG1655
To be Published
3LQ5
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BU of 3lq5 by Molmil
Structure of CDK9/CyclinT in complex with S-CR8
Descriptor: (2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol, Cell division protein kinase 9, Cyclin-T1
Authors:Hole, A.J, Endicott, J.A, Baumli, S.
Deposit date:2010-02-08
Release date:2011-01-19
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:CDK Inhibitors Roscovitine and CR8 Trigger Mcl-1 Down-Regulation and Apoptotic Cell Death in Neuroblastoma Cells
Genes Cancer, 1, 2010
3LW0
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BU of 3lw0 by Molmil
IGF-1RK in complex with ligand MSC1609119A-1
Descriptor: 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide, GLYCEROL, Insulin-like growth factor 1 receptor
Authors:Graedler, U, Heinrich, T, Boettcher, H, Blaukat, A, Shutes, A, Askew, B.
Deposit date:2010-02-23
Release date:2010-09-29
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Allosteric IGF-1R Inhibitors.
Acs Med.Chem.Lett., 1, 2010
6RYF
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BU of 6ryf by Molmil
High-resolution crystal structure of ERAP1 in complex with 15mer phosphinic peptide
Descriptor: 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Giastas, P, Stratikos, E.
Deposit date:2019-06-10
Release date:2019-12-18
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Mechanism for antigenic peptide selection by endoplasmic reticulum aminopeptidase 1.
Proc.Natl.Acad.Sci.USA, 2019
5B72
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BU of 5b72 by Molmil
Crystal structure of bovine lactoperoxidase with a broken covalent bond between Glu258 and heme moiety at 1.98 A resolution.
Descriptor: 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Singh, P.K, Sirohi, H.V, Kaur, P, Sharma, S, Singh, T.P.
Deposit date:2016-06-03
Release date:2016-07-13
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structure of bovine lactoperoxidase with a partially linked heme moiety at 1.98 angstrom resolution
Biochim. Biophys. Acta, 1865, 2016
1WPQ
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BU of 1wpq by Molmil
Ternary Complex Of Glycerol 3-phosphate Dehydrogenase 1 with NAD and dihydroxyactone
Descriptor: 1,3-DIHYDROXYACETONEPHOSPHATE, Glycerol-3-phosphate dehydrogenase [NAD+], cytoplasmic, ...
Authors:Ou, X, Han, X, Rao, Z.
Deposit date:2004-09-10
Release date:2006-04-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structures of Human Glycerol 3-phosphate Dehydrogenase 1 (GPD1)
J.Mol.Biol., 357, 2006
4I52
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BU of 4i52 by Molmil
scMenB im complex with 1-hydroxy-2-naphthoyl-CoA
Descriptor: 1-hydroxy-2-naphthoyl-CoA, CHLORIDE ION, Naphthoate synthase
Authors:Song, H.G, Sun, Y.R, Li, J, Li, Y, Jiang, M, Zhou, J.H, Guo, Z.H.
Deposit date:2012-11-28
Release date:2013-05-08
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural basis of the induced-fit mechanism of 1,4-dihydroxy-2-naphthoyl coenzyme a synthase from the crotonase fold superfamily
Plos One, 8, 2013
5UCN
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BU of 5ucn by Molmil
Class II fructose-1,6-bisphosphate aldolase E142A variant of Helicobacter pylori with DHAP
Descriptor: 1,3-DIHYDROXYACETONEPHOSPHATE, Fructose-bisphosphate aldolase, SODIUM ION, ...
Authors:Jacques, B, Sygusch, J.
Deposit date:2016-12-22
Release date:2018-04-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Active site remodeling during the catalytic cycle in metal-dependent fructose-1,6-bisphosphate aldolases.
J. Biol. Chem., 293, 2018
5UCP
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BU of 5ucp by Molmil
Class II fructose-1,6-bisphosphate aldolase E142A variant of Helicobacter pylori with FBP and cleavage products
Descriptor: 1,3-DIHYDROXYACETONEPHOSPHATE, 1,6-di-O-phosphono-D-fructose, Fructose-bisphosphate aldolase, ...
Authors:Jacques, B, Sygusch, J.
Deposit date:2016-12-22
Release date:2018-04-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.444 Å)
Cite:Active site remodeling during the catalytic cycle in metal-dependent fructose-1,6-bisphosphate aldolases.
J. Biol. Chem., 293, 2018
4MGE
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BU of 4mge by Molmil
1.85 Angstrom Resolution Crystal Structure of PTS System Cellobiose-specific Transporter Subunit IIB from Bacillus anthracis.
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, PTS system, ...
Authors:Minasov, G, Shuvalova, L, Halavaty, A, Winsor, J, Dubrovska, I, Shatsman, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2013-08-28
Release date:2013-09-11
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:1.85 Angstrom Resolution Crystal Structure of PTS System Cellobiose-specific Transporter Subunit IIB from Bacillus anthracis.
TO BE PUBLISHED
7FIS
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BU of 7fis by Molmil
The crystal structure of beta-1,2-mannobiose phosphorylase in complex with mannose 1-phosphate (M1P)
Descriptor: 1-O-phosphono-alpha-D-mannopyranose, Beta-1,2-mannobiose phosphorylase, GLYCEROL, ...
Authors:Dai, L, Chang, Z, Yang, J, Liu, W, Yang, Y, Chen, C.-C, Zhang, L, Huang, J, Sun, Y, Guo, R.-T.
Deposit date:2021-08-01
Release date:2022-01-05
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structural investigation of a thermostable 1,2-beta-mannobiose phosphorylase from Thermoanaerobacter sp. X-514.
Biochem.Biophys.Res.Commun., 579, 2021
1J51
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BU of 1j51 by Molmil
CRYSTAL STRUCTURE OF CYTOCHROME P450CAM MUTANT (F87W/Y96F/V247L/C334A) WITH 1,3,5-TRICHLOROBENZENE
Descriptor: 1,3,5-TRICHLORO-BENZENE, CYTOCHROME P450CAM, POTASSIUM ION, ...
Authors:Chen, X, Christopher, A, Jones, J, Guo, Q, Xu, F, Cao, R, Wong, L.L, Rao, Z.
Deposit date:2002-01-05
Release date:2002-01-23
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the F87W/Y96F/V247L mutant of cytochrome P-450cam with 1,3,5-trichlorobenzene bound and further protein engineering for the oxidation of pentachlorobenzene and hexachlorobenzene
J.BIOL.CHEM., 277, 2002
8JTD
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BU of 8jtd by Molmil
BJOX2000.664 trimer in complex with Fab fragment of broadly neutralizing HIV antibody PGT145
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PGT145 antibody fragment, ...
Authors:Chatterjee, A, Chen, C, Lee, K, Mangala Prasad, V.
Deposit date:2023-06-21
Release date:2023-10-25
Last modified:2024-10-30
Method:ELECTRON MICROSCOPY (4.9 Å)
Cite:An HIV-1 broadly neutralizing antibody overcomes structural and dynamic variation through highly focused epitope targeting.
Npj Viruses, 1, 2023
8JTM
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BU of 8jtm by Molmil
CNE55.664 trimer in complex with broadly neutralizing HIV antibody PGT145
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PGT145 antibody fragment, ...
Authors:Chatterjee, A, Chen, C, Lee, K, Mangala Prasad, V.
Deposit date:2023-06-22
Release date:2023-10-25
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (5.14 Å)
Cite:An HIV-1 broadly neutralizing antibody overcomes structural and dynamic variation through highly focused epitope targeting.
Npj Viruses, 1, 2023
7DE5
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BU of 7de5 by Molmil
Crystal structure of yak lactoperoxidase at 1.55 A resolution.
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Singh, P.K, Viswanathan, V, Sharma, P, Rani, C, Ahmad, N, Kaur, P, Sharma, S, Singh, T.P.
Deposit date:2020-11-02
Release date:2020-11-25
Last modified:2025-09-17
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure of Yak Lactoperoxidase at 1.55 angstrom Resolution.
Protein J., 40, 2021
7KH6
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BU of 7kh6 by Molmil
1.45 Angstrom resolution internal aldimine crystal structure of the beta-Q114A mutant of TryptophanSynthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site
Descriptor: 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, CESIUM ION, ...
Authors:Hilario, E, Dunn, M.F, Mueller, L.J.
Deposit date:2020-10-20
Release date:2021-10-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:1.45 Angstrom resolution internal aldimine crystal structure of the beta-Q114A mutant of Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site.
To be Published
7LNM
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BU of 7lnm by Molmil
Ornithine Aminotransferase (OAT) cocrystallized with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclopentene-1-carboxylic acid
Descriptor: (1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial
Authors:Butrin, A, Catlin, D, Zhu, W, Liu, D, Silverman, R.
Deposit date:2021-02-07
Release date:2021-08-25
Last modified:2024-12-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Remarkable and Unexpected Mechanism for ( S )-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase.
J.Am.Chem.Soc., 143, 2021
4ELS
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BU of 4els by Molmil
Structure of E. Coli. 1,4-dihydroxy-2- naphthoyl coenzyme A synthases (MENB) in complex with bicarbonate
Descriptor: 1,2-ETHANEDIOL, 1,4-Dihydroxy-2-naphthoyl-CoA synthase, BICARBONATE ION, ...
Authors:Sun, Y.R, Song, H.G, Li, J, Jiang, M, Li, Y, Zhou, J.H, Guo, Z.H.
Deposit date:2012-04-11
Release date:2012-06-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.303 Å)
Cite:Active site binding and catalytic role of bicarbonate in 1,4-dihydroxy-2-naphthoyl coenzyme A synthases from vitamin K biosynthetic pathways
Biochemistry, 51, 2012
4ELX
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BU of 4elx by Molmil
Structure of apo E.coli. 1,4-dihydroxy-2- naphthoyl CoA synthases with Cl
Descriptor: 1,2-ETHANEDIOL, 1,4-Dihydroxy-2-naphthoyl-CoA synthase, CHLORIDE ION, ...
Authors:Sun, Y.R, Song, H.G, Li, J, Jiang, M, Li, Y, Zhou, J.H, Guo, Z.H.
Deposit date:2012-04-11
Release date:2012-06-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.191 Å)
Cite:Active site binding and catalytic role of bicarbonate in 1,4-dihydroxy-2-naphthoyl coenzyme A synthases from vitamin K biosynthetic pathways
Biochemistry, 51, 2012
1Q0Q
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BU of 1q0q by Molmil
Crystal structure of DXR in complex with the substrate 1-deoxy-D-xylulose-5-phosphate
Descriptor: 1-DEOXY-D-XYLULOSE-5-PHOSPHATE, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C.
Deposit date:2003-07-17
Release date:2004-07-20
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
1CP6
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BU of 1cp6 by Molmil
1-BUTANEBORONIC ACID BINDING TO AEROMONAS PROTEOLYTICA AMINOPEPTIDASE
Descriptor: 1-BUTANE BORONIC ACID, PROTEIN (AMINOPEPTIDASE), ZINC ION
Authors:Depaola, C.C, Bennett, B, Holz, R.C, Ringe, D, Petsko, G.A.
Deposit date:1999-06-08
Release date:1999-06-17
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:1-Butaneboronic acid binding to Aeromonas proteolytica aminopeptidase: a case of arrested development.
Biochemistry, 38, 1999
4ROX
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BU of 4rox by Molmil
Crystal Structure of P Domain of Hawaii Norovirus (GII.1)
Descriptor: 1,2-ETHANEDIOL, Capsid protein VP1
Authors:Singh, B.K, Hansman, G.S.
Deposit date:2014-10-29
Release date:2016-05-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structural Constraints on Human Norovirus Binding to Histo-Blood Group Antigens.
mSphere, 1, 2016
2WD8
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BU of 2wd8 by Molmil
PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH NADP AND DDD00071204
Descriptor: 1-(3,4-DICHLOROBENZYL)-7-PHENYL-1H-BENZIMIDAZOL-2-AMINE, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Robinson, D.A, Wyatt, P.G, Spinks, D, Brenk, R.
Deposit date:2009-03-20
Release date:2009-06-30
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening.
J.Med.Chem., 52, 2009
1JKI
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BU of 1jki by Molmil
myo-Inositol-1-phosphate Synthase Complexed with an Inhibitor, 2-deoxy-glucitol-6-phosphate
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-DEOXY-GLUCITOL-6-PHOSPHATE, AMMONIUM ION, ...
Authors:Stein, A.J, Geiger, J.H.
Deposit date:2001-07-12
Release date:2002-04-10
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The crystal structure and mechanism of 1-L-myo-inositol- 1-phosphate synthase
J.Biol.Chem., 277, 2002

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