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5SQL
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BU of 5sql by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2689779890
Descriptor: 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione, 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
5SSL
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BU of 5ssl by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoj00000doMWF
Descriptor: 1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide, 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 (1.15 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
8GXB
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BU of 8gxb by Molmil
Crystal structure of NAD+ -II riboswitch in complex with NAD+
Descriptor: MAGNESIUM ION, NAD+ II riboswitch, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Xu, X.C, Ren, A.M.
Deposit date:2022-09-19
Release date:2023-01-18
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-based investigations of the NAD+-II riboswitch.
Nucleic Acids Res., 51, 2023
4WC6
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BU of 4wc6 by Molmil
Structure of tRNA-processing enzyme complex 4
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Poly A polymerase, RNA (75-mer)
Authors:Yamashita, S, Tomita, K.
Deposit date:2014-09-04
Release date:2015-04-15
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.41 Å)
Cite:Measurement of Acceptor-T Psi C Helix Length of tRNA for Terminal A76-Addition by A-Adding Enzyme.
Structure, 23, 2015
2RKT
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BU of 2rkt by Molmil
Crystal Structure of apo F. graminearum TRI101
Descriptor: Trichothecene 3-O-acetyltransferase
Authors:Garvey, G.S, Rayment, I.
Deposit date:2007-10-17
Release date:2007-12-11
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural and Functional Characterization of the TRI101 Trichothecene 3-O-Acetyltransferase from Fusarium sporotrichioides and Fusarium graminearum: KINETIC INSIGHTS TO COMBATING FUSARIUM HEAD BLIGHT
J.Biol.Chem., 283, 2008
5SS7
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BU of 5ss7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnz000004Qo8S
Descriptor: 4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic 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 (1.15 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
4WCJ
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BU of 4wcj by Molmil
Structure of IcaB from Ammonifex degensii
Descriptor: CHLORIDE ION, Polysaccharide deacetylase, ZINC ION
Authors:Little, D.J, Bamford, N.C, Pokrovskaya, V, Robinson, H, Nitz, M, Howell, P.L.
Deposit date:2014-09-04
Release date:2014-11-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Basis for the De-N-acetylation of Poly-beta-1,6-N-acetyl-d-glucosamine in Gram-positive Bacteria.
J.Biol.Chem., 289, 2014
2RQ5
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BU of 2rq5 by Molmil
Solution structure of the AT-rich interaction domain (ARID) of Jumonji/JARID2
Descriptor: Protein Jumonji
Authors:Kusunoki, H, Kohno, T.
Deposit date:2009-02-06
Release date:2009-06-09
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Solution structure of the AT-rich interaction domain of Jumonji/JARID2
Proteins, 76, 2009
5SQO
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BU of 5sqo by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5030903496 - (R) isomer
Descriptor: (8R)-8-fluoro-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
8GXC
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BU of 8gxc by Molmil
Crystal structure of NAD+ -II riboswitch in complex with NMN
Descriptor: 61-mer RNA, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, MAGNESIUM ION, ...
Authors:Xu, X.C, Ren, A.M.
Deposit date:2022-09-19
Release date:2023-01-18
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based investigations of the NAD+-II riboswitch.
Nucleic Acids Res., 51, 2023
4WCX
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BU of 4wcx by Molmil
Crystal structure of HydG: A maturase of the [FeFe]-hydrogenase
Descriptor: ALANINE, Biotin and thiamin synthesis associated, FE (III) ION, ...
Authors:Dinis, P.C, Harmer, J.E, Driesener, R.C, Roach, P.L.
Deposit date:2014-09-05
Release date:2015-02-04
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:X-ray crystallographic and EPR spectroscopic analysis of HydG, a maturase in [FeFe]-hydrogenase H-cluster assembly.
Proc.Natl.Acad.Sci.USA, 112, 2015
8HDT
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BU of 8hdt by Molmil
Cyanophage Pam3 capsid asymmetric unit
Descriptor: Cement, Major capsid
Authors:Yang, F, Jiang, Y.L, Zhou, C.Z.
Deposit date:2022-11-06
Release date:2023-01-18
Last modified:2024-07-03
Method:ELECTRON MICROSCOPY (3.17 Å)
Cite:Fine structure and assembly pattern of a minimal myophage Pam3.
Proc.Natl.Acad.Sci.USA, 120, 2023
4WDF
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BU of 4wdf by Molmil
Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation V321A, complexed with 2',5'-ADP
Descriptor: 2',3'-cyclic-nucleotide 3'-phosphodiesterase, ADENOSINE-2'-5'-DIPHOSPHATE
Authors:Myllykoski, M, Raasakka, A, Kursula, P.
Deposit date:2014-09-08
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Determinants of ligand binding and catalytic activity in the myelin enzyme 2',3'-cyclic nucleotide 3'-phosphodiesterase.
Sci Rep, 5, 2015
2RQK
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BU of 2rqk by Molmil
NMR Solution Structure of Mesoderm Development (MESD) - closed conformation
Descriptor: Mesoderm development candidate 2
Authors:Koehler, C, Lighthouse, J.K, Werther, T, Andersen, O.M, Diehl, A, Schmieder, P, Holdener, B.C, Oschkinat, H.
Deposit date:2009-08-06
Release date:2009-08-25
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:The Structure of MESD45-184 Brings Light into the Mechanism of LDLR Family Folding
Structure, 19, 2011
5SQP
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BU of 5sqp by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367859 - (S) isomer
Descriptor: (8S)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-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
8H8A
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BU of 8h8a by Molmil
Type VI secretion system effector RhsP in its post-autoproteolysis and monomeric form
Descriptor: C-terminal peptide from Putative Rhs-family protein, Putative Rhs-family protein
Authors:Tang, L, Dong, S.Q, Rasheed, N, Wu, H.W, Zhou, N.K, Li, H.D, Wang, M.L, Zheng, J, He, J, Chao, W.C.H.
Deposit date:2022-10-22
Release date:2023-01-18
Last modified:2024-05-29
Method:ELECTRON MICROSCOPY (3.25 Å)
Cite:Vibrio parahaemolyticus prey targeting requires autoproteolysis-triggered dimerization of the type VI secretion system effector RhsP.
Cell Rep, 41, 2022
4WDX
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BU of 4wdx by Molmil
17beta-HSD5 in complex with [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone
Descriptor: Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone
Authors:Amano, Y, Yamaguchi, T.
Deposit date:2014-09-09
Release date:2015-04-15
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structures of complexes of type 5 17 beta-hydroxysteroid dehydrogenase with structurally diverse inhibitors: insights into the conformational changes upon inhibitor binding.
Acta Crystallogr.,Sect.D, 71, 2015
5SQS
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BU of 5sqs by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001240411747
Descriptor: (4P)-4-[(4M)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridine, 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
2RQW
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BU of 2rqw by Molmil
Solution structure of Bem1p SH3CI domain complexed with Ste20p-PRR peptide
Descriptor: 24-meric peptide from Serine/threonine-protein kinase STE20, Bud emergence protein 1
Authors:Takaku, T, Ogura, K, Inagaki, F.
Deposit date:2009-12-21
Release date:2010-04-21
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Solution structure of a novel Cdc42-binding module of Bem1 and its interaction with Ste20 and Cdc42
J.Biol.Chem., 285, 2010
4WE6
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BU of 4we6 by Molmil
The crystal structure of hemagglutinin HA1 domain from influenza virus A/Perth/142/2007(H3N2)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hemagglutinin HA1 chain
Authors:Yang, H, Carney, P.J, Chang, J.C, Guo, Z, Villanueva, J.M, Stevens, J.
Deposit date:2014-09-09
Release date:2015-02-11
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.904 Å)
Cite:Structure and receptor binding preferences of recombinant human A(H3N2) virus hemagglutinins.
Virology, 477C, 2015
8HC3
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BU of 8hc3 by Molmil
SARS-CoV-2 Omicron BA.1 spike trimer (6P) in complex with 2 YB9-258 Fabs (2 RBD up)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of YB9-258, ...
Authors:Liu, B, Gao, X, Chen, Q, Li, Z, Su, M, He, J, Xiong, X.
Deposit date:2022-11-01
Release date:2023-01-25
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (4.35 Å)
Cite:Somatically hypermutated antibodies isolated from SARS-CoV-2 Delta infected patients cross-neutralize heterologous variants.
Nat Commun, 14, 2023
5SSN
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BU of 5ssn by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,S) isomer
Descriptor: (1R,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-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 (1.15 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
2RRA
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BU of 2rra by Molmil
Solution structure of RNA binding domain in human Tra2 beta protein in complex with RNA (GAAGAA)
Descriptor: 5'-R(*GP*AP*AP*GP*AP*A)-3', cDNA FLJ40872 fis, clone TUTER2000283, ...
Authors:Tsuda, K, Kuwasako, K, Takahashi, M, Someya, T, Inoue, M, Kigawa, T, Terada, T, Shirouzu, M, Sugano, S, Muto, Y, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2010-06-17
Release date:2011-04-27
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Structural basis for the dual RNA-recognition modes of human Tra2-beta RRM.
Nucleic Acids Res., 39, 2011
8H78
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BU of 8h78 by Molmil
Crystal structure of human MMP-2 catalytic domain in complex with inhibitor
Descriptor: (2~{R})-2-[[4-[(4-aminocarbonylphenyl)carbonylamino]phenyl]sulfonylamino]-5-[(2~{S},4~{S})-4-azanyl-2-[[(2~{S})-1-[[(2~{S})-1-[(5-azanyl-5-oxidanylidene-pentyl)amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ...
Authors:Kamitani, M, Takeuchi, T, Mima, M.
Deposit date:2022-10-19
Release date:2023-01-18
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of TP0597850: A Selective, Chemically Stable, and Slow Tight-Binding Matrix Metalloproteinase-2 Inhibitor with a Phenylbenzamide-Pentapeptide Hybrid Scaffold.
J.Med.Chem., 66, 2023
5SS6
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BU of 5ss6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClf00000cdzal
Descriptor: 1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-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 (1.15 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

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