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5SRL
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BU of 5srl by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5352447655 - (R,R) isomer
Descriptor: Non-structural protein 3, [(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRM
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BU of 5srm by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3860662215 - (R) and (S) isomers
Descriptor: Non-structural protein 3, [(2R)-6,6-dimethyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRP
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BU of 5srp by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5340019182 - (R) isomer
Descriptor: (8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid, Non-structural protein 3, trifluoroacetic acid
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRQ
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BU of 5srq by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3831836449 - (R) isomer
Descriptor: Non-structural protein 3, [(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRV
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BU of 5srv by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562533 - (R,R) isomer
Descriptor: (3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRU
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BU of 5sru by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562523 - (S) isomer
Descriptor: (8S)-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRT
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BU of 5srt by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562791 - (R) isomer
Descriptor: 7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5E0Y
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BU of 5e0y by Molmil
Crystal Structure of PASTA Domain 4 of Mycobacterium tuberculosis Protein Kinase B
Descriptor: Serine/threonine-protein kinase PknB, ZINC ION
Authors:Prigozhin, D.M, TB Structural Genomics Consortium (TBSGC)
Deposit date:2015-09-29
Release date:2016-09-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Structural and Genetic Analyses of the Mycobacterium tuberculosis Protein Kinase B Sensor Domain Identify a Potential Ligand-binding Site.
J.Biol.Chem., 291, 2016
2QTM
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BU of 2qtm by Molmil
Crystal Structure of Nicotinate Mononucleotide Adenylyltransferase
Descriptor: COBALT (II) ION, GLYCEROL, Nicotinate (Nicotinamide) nucleotide adenylyltransferase
Authors:Sershon, V.C, Santarsiero, B.D, Mesecar, A.D.
Deposit date:2007-08-02
Release date:2008-07-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Kinetic and X-ray structural evidence for negative cooperativity in substrate binding to nicotinate mononucleotide adenylyltransferase (NMAT) from Bacillus anthracis.
J.Mol.Biol., 385, 2009
4M4P
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BU of 4m4p by Molmil
Crystal structure of EPHA4 ectodomain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ephrin type-A receptor 4
Authors:Xu, K, Tsvetkova-Robev, D, Xu, Y, Goldgur, Y, Chan, Y.-P, Himanen, J.P, Nikolov, D.B.
Deposit date:2013-08-07
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.081 Å)
Cite:Insights into Eph receptor tyrosine kinase activation from crystal structures of the EphA4 ectodomain and its complex with ephrin-A5.
Proc.Natl.Acad.Sci.USA, 110, 2013
4QRR
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BU of 4qrr by Molmil
Crystal Structure of HLA B*3501-IPS in complex with a Delta-Beta TCR, clone 12 TCR
Descriptor: Beta-2-microglobulin, HLA class I histocompatibility antigen, B-35 alpha chain, ...
Authors:Gras, S, Chabrol, E, Rossjohn, J.
Deposit date:2014-07-02
Release date:2014-12-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:The molecular bases of delta / alpha beta T cell-mediated antigen recognition.
J.Exp.Med., 211, 2014
3LC9
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BU of 3lc9 by Molmil
Ricin A-chain variant 1-33/44-198 with engineered disulfide bond
Descriptor: Ricin A chain, SULFATE ION
Authors:Compton, J.R, Legler, P.M, Millard, C.B.
Deposit date:2010-01-10
Release date:2010-11-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Introduction of a disulfide bond leads to stabilization and crystallization of a ricin immunogen.
Proteins, 79, 2011
206D
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BU of 206d by Molmil
BASE-PAIR OPENING AND SPERMINE BINDING-B-DNA FEATURES DISPLAYED IN THE CRYSTAL STRUCTURE OF A GAL OPERON FRAGMENT: IMPLICATIONS FOR PROTEIN-DNA RECOGNITION
Descriptor: DNA (5'-D(*CP*CP*AP*CP*CP*G)-3'), DNA (5'-D(*CP*GP*GP*TP*GP*G)-3'), SPERMINE
Authors:Tari, L.W, Secco, A.S.
Deposit date:1995-04-19
Release date:1996-06-21
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Base-pair opening and spermine binding--B-DNA features displayed in the crystal structure of a gal operon fragment: implications for protein-DNA recognition.
Nucleic Acids Res., 23, 1995
4NJS
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BU of 4njs by Molmil
Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL008
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease
Authors:Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
Deposit date:2013-11-11
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Antimicrob.Agents Chemother., 58, 2014
5DYF
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BU of 5dyf by Molmil
The crystal structure of Aminopeptidase N in complex with N-benzyl-1,2-diaminoethylphosphonic acid
Descriptor: Aminopeptidase N, GLYCEROL, IMIDAZOLE, ...
Authors:Nocek, B, Joachimiak, A, Vassiliou, S, Berlicki, L, Mucha, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2015-09-24
Release date:2015-11-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.854 Å)
Cite:The crystal structure of Aminopeptidase N in complex with N-benzyl-1,2-diaminoethylphosphonic acid
To Be Published
1QE5
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BU of 1qe5 by Molmil
PURINE NUCLEOSIDE PHOSPHORYLASE FROM CELLULOMONAS SP. IN COMPLEX WITH PHOSPHATE
Descriptor: CALCIUM ION, PENTOSYLTRANSFERASE, PHOSPHATE ION
Authors:Tebbe, J, Bzowska, A, Wielgus-Kutrowska, B, Schroeder, W, Kazimierczuk, Z, Shugar, D, Saenger, W, Koellner, G.
Deposit date:1999-07-13
Release date:1999-12-12
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the purine nucleoside phosphorylase (PNP) from Cellulomonas sp. and its implication for the mechanism of trimeric PNPs.
J.Mol.Biol., 294, 1999
4JGH
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BU of 4jgh by Molmil
Structure of the SOCS2-Elongin BC complex bound to an N-terminal fragment of Cullin5
Descriptor: Cullin-5, Suppressor of cytokine signaling 2, Transcription elongation factor B polypeptide 1, ...
Authors:Kim, Y.K, Kwak, M.J, Ku, B, Suh, H.Y, Joo, K, Lee, J, Jung, J.U, Oh, B.H.
Deposit date:2013-03-01
Release date:2013-08-07
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis of intersubunit recognition in elongin BC-cullin 5-SOCS box ubiquitin-protein ligase complexes.
Acta Crystallogr.,Sect.D, 69, 2013
3FPX
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BU of 3fpx by Molmil
Native fungus laccase from Trametes hirsuta
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, ...
Authors:Polyakov, K.M, Fedorova, T.V, Stepanova, E.V, Cherkashin, E.A, Kurzeev, S.A, Strokopytov, B.V, Lamzin, V.S, Koroleva, O.V.
Deposit date:2009-01-06
Release date:2009-01-27
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of native laccase from Coriolus hirsutus at 1.8 A resolution
To be Published
1HRT
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BU of 1hrt by Molmil
THE STRUCTURE OF A COMPLEX OF BOVINE ALPHA-THROMBIN AND RECOMBINANT HIRUDIN AT 2.8 ANGSTROMS RESOLUTION
Descriptor: HIRUDIN, THROMBIN (LARGE SUBUNIT), THROMBIN (SMALL SUBUNIT)
Authors:Vitali, J, Edwards, B.F.P.
Deposit date:1993-02-25
Release date:1994-01-31
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The structure of a complex of bovine alpha-thrombin and recombinant hirudin at 2.8-A resolution.
J.Biol.Chem., 267, 1992
3F7H
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BU of 3f7h by Molmil
Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic
Descriptor: 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Baculoviral IAP repeat-containing protein 7, ...
Authors:Franklin, M.C, Fairbrother, W.J, Cohen, F.
Deposit date:2008-11-09
Release date:2009-03-17
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold
J.Med.Chem., 52, 2009
4J4P
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BU of 4j4p by Molmil
The complex of human IgE-Fc with two bound Fab fragments
Descriptor: Ig epsilon chain C region, Immunoglobulin G Fab Fragment Heavy Chain, Immunoglobulin G Fab Fragment Light Chain, ...
Authors:Drinkwater, N, Sutton, B.J.
Deposit date:2013-02-07
Release date:2014-03-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Human immunoglobulin E flexes between acutely bent and extended conformations.
Nat.Struct.Mol.Biol., 21, 2014
1IXO
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BU of 1ixo by Molmil
Enzyme-analogue substrate complex of Pyridoxine 5'-Phosphate Synthase
Descriptor: Pyridoxine 5'-Phosphate synthase, SN-GLYCEROL-3-PHOSPHATE
Authors:Garrido-Franco, M, Laber, B, Huber, R, Clausen, T.
Deposit date:2002-06-28
Release date:2003-02-11
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Enzyme-ligand complexes of pyridoxine 5'-phosphate synthase: implications for substrate binding and catalysis
J.MOL.BIOL., 321, 2002
1BB7
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BU of 1bb7 by Molmil
LYSOZYME COMPLEX WITH 4-METHYL-UMBELLIFERYL CHITOBIOSE
Descriptor: 4-METHYL-UMBELLIFERYL-N-ACETYL-CHITOBIOSE, LYSOZYME
Authors:Vollan, V.B, Hough, E, Karlsen, S.
Deposit date:1998-04-29
Release date:1999-05-04
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural studies on the binding of 4-methylumbelliferone glycosides of chitin to rainbow trout lysozyme.
Acta Crystallogr.,Sect.D, 55, 1999
4F20
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BU of 4f20 by Molmil
Crystal structures reveal the multi-ligand binding mechanism of the Staphylococcus aureus ClfB
Descriptor: Clumping factor B, MAGNESIUM ION, peptide from Dermokine
Authors:Yang, M.J, Xiang, H, Wang, J.W, Liu, B, Chen, Y.G, Liu, L, Deng, X.M, Feng, Y.
Deposit date:2012-05-07
Release date:2012-08-08
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.502 Å)
Cite:Crystal Structures Reveal the Multi-Ligand Binding Mechanism of Staphylococcus aureus ClfB
Plos Pathog., 8, 2012
1VEB
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BU of 1veb by Molmil
Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 5
Descriptor: (3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, alpha form, ...
Authors:Breitenlechner, C.B, Wegge, T, Berillon, L, Graul, K, Marzenell, K, Friebe, W.-G, Thomas, U, Schumacher, R, Huber, R, Engh, R.A, Masjost, B.
Deposit date:2004-03-29
Release date:2005-03-29
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Structure-based optimization of novel azepane derivatives as PKB inhibitors
J.Med.Chem., 47, 2004

223790

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