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6W81
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BU of 6w81 by Molmil
Structure of PEDV main protease bound to potent broad-spectrum non-covalent inhibitor X77
Descriptor: MALONIC ACID, N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide, Peptidase C30
Authors:Mesecar, A.D, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-20
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:A taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
To Be Published
3GAM
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BU of 3gam by Molmil
Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity
Descriptor: 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Sturdy, M, Pegan, S.D, Maiti, A, Marler, L, Mesecar, A.D, Pezzuto, J.M, Cushman, M.
Deposit date:2009-02-17
Release date:2009-03-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
J.Med.Chem., 52, 2009
6Z84
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BU of 6z84 by Molmil
CK2 alpha bound to chemical probe SGC-CK2-1 derivative
Descriptor: Casein kinase II subunit alpha, SULFATE ION, ~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide
Authors:Kraemer, A, Wells, C, Drewry, D.H, Pickett, J.E, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-06-02
Release date:2020-07-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Development of a potent and selective chemical probe for the pleiotropic kinase CK2.
Cell Chem Biol, 28, 2021
6WIN
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BU of 6win by Molmil
Type 6 secretion amidase effector 2 (Tae2)
Descriptor: Type 6 secretion amidase effector 2
Authors:Chou, S, Radkov, A.D.
Deposit date:2020-04-10
Release date:2020-04-22
Last modified:2021-05-05
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Ticks Resist Skin Commensals with Immune Factor of Bacterial Origin.
Cell, 183, 2020
2A4H
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BU of 2a4h by Molmil
Solution structure of Sep15 from Drosophila melanogaster
Descriptor: Selenoprotein Sep15
Authors:Ferguson, A.D, Labunskyy, V.M, Fomenko, D.E, Chelliah, Y, Amezcua, C.A, Rizo, J, Gladyshev, V.N, Deisenhofer, J.
Deposit date:2005-06-28
Release date:2005-12-13
Last modified:2022-03-09
Method:SOLUTION NMR
Cite:NMR Structures of the Selenoproteins Sep15 and SelM Reveal Redox Activity of a New Thioredoxin-like Family.
J.Biol.Chem., 281, 2006
3HCS
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BU of 3hcs by Molmil
Crystal structure of the N-terminal domain of TRAF6
Descriptor: TNF receptor-associated factor 6, ZINC ION
Authors:Yin, Q, Lin, S.-C, Lamothe, B, Lu, M, Lo, Y.-C, Hura, G, Zheng, L, Rich, R.L, Campos, A.D, Myszka, D.G, Lenardo, M.J, Darnay, B.G, Wu, H.
Deposit date:2009-05-06
Release date:2009-05-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:E2 interaction and dimerization in the crystal structure of TRAF6.
Nat.Struct.Mol.Biol., 16, 2009
6XMK
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BU of 6xmk by Molmil
1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j
Descriptor: (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C.
Deposit date:2020-06-30
Release date:2020-07-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
6X91
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BU of 6x91 by Molmil
Crystal structure of MBP-fused human APOBEC1
Descriptor: CACODYLATE ION, Maltodextrin-binding protein, C->U-editing enzyme APOBEC-1 chimera, ...
Authors:Wolfe, A.D, Li, S.-X, Chen, X.S.
Deposit date:2020-06-02
Release date:2020-12-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.51 Å)
Cite:The structure of APOBEC1 and insights into its RNA and DNA substrate selectivity.
NAR Cancer, 2, 2020
6XYJ
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BU of 6xyj by Molmil
Hfq from E.coli with inserted long loop L4 sequence
Descriptor: RNA-binding protein Hfq
Authors:Nikulin, A.D, Alipov, A.A, Lekontseva, N.V.
Deposit date:2020-01-30
Release date:2021-02-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.772 Å)
Cite:Structure of a Mutant Form of Translation Regulator Hfq with the Extended Loop L4
Crystallography Reports, 66, 2021
3G5E
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BU of 3g5e by Molmil
Human aldose reductase complexed with IDD 740 inhibitor
Descriptor: 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid, Aldose reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Podjarny, A.D, Van Zandt, M.C.
Deposit date:2009-02-05
Release date:2009-03-24
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of [3-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-pyrrolo[2,3-b]pyridin-1-yl]acetic acids as highly potent and selective inhibitors of aldose reductase for treatment of chronic diabetic complications.
Bioorg.Med.Chem.Lett., 19, 2009
3I1F
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BU of 3i1f by Molmil
Gamma-subunit of the translation initiation factor 2 from S. solfataricus in complex with Gpp(CH2)p
Descriptor: PHOSPHATE ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, Translation initiation factor 2 subunit gamma
Authors:Stolboushkina, E.A, Nikonov, S.V, Nikulin, A.D, Blaesi, U, Garber, M.B, Nikonov, O.S.
Deposit date:2009-06-26
Release date:2010-06-30
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:5-prime-triphosphate end of mRNA recognizes the second GTP-binding site on the gamma-subunit of the archaeal translation initiation factor 2
To be Published
3HPI
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BU of 3hpi by Molmil
Crystal structure of maltose-binding protein mutant with bound sucrose
Descriptor: ACETATE ION, Maltose-binding periplasmic protein, ZINC ION, ...
Authors:Gould, A.D, Shilton, B.H.
Deposit date:2009-06-04
Release date:2010-02-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Studies of the maltose transport system reveal a mechanism for coupling ATP hydrolysis to substrate translocation without direct recognition of substrate.
J.Biol.Chem., 285, 2010
1YCB
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BU of 1ycb by Molmil
DISTAL POCKET POLARITY IN LIGAND BINDING TO MYOGLOBIN: DEOXY AND CARBONMONOXY FORMS OF A THREONINE68 (E11) MUTANT INVESTIGATED BY X-RAY CRYSTALLOGRAPHY AND INFRARED SPECTROSCOPY
Descriptor: MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE
Authors:Cameron, A.D, Smerdon, S.J, Wilkinson, A.J, Habash, J, Helliwell, J.R.
Deposit date:1993-08-10
Release date:1994-01-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Distal pocket polarity in ligand binding to myoglobin: deoxy and carbonmonoxy forms of a threonine68(E11) mutant investigated by X-ray crystallography and infrared spectroscopy.
Biochemistry, 32, 1993
1YCA
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BU of 1yca by Molmil
DISTAL POCKET POLARITY IN LIGAND BINDING TO MYOGLOBIN: DEOXY AND CARBONMONOXY FORMS OF A THREONINE68 (E11) MUTANT INVESTIGATED BY X-RAY CRYSTALLOGRAPHY AND INFRARED SPECTROSCOPY
Descriptor: CARBON MONOXIDE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE
Authors:Cameron, A.D, Smerdon, S.J, Wilkinson, A.J, Habash, J, Helliwell, J.R.
Deposit date:1993-08-10
Release date:1994-01-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Distal pocket polarity in ligand binding to myoglobin: deoxy and carbonmonoxy forms of a threonine68(E11) mutant investigated by X-ray crystallography and infrared spectroscopy.
Biochemistry, 32, 1993
1Z3N
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BU of 1z3n by Molmil
Human aldose reductase in complex with NADP+ and the inhibitor lidorestat at 1.04 angstrom
Descriptor: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase, {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID
Authors:Van Zandt, M.C, Jones, M.L, Gunn, D.E, Geraci, L.S, Jones, J.H, Sawicki, D.R, Sredy, J, Jacot, J.L, Dicioccio, A.T, Petrova, T, Mitschler, A, Podjarny, A.D.
Deposit date:2005-03-14
Release date:2006-03-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:Discovery of 3-[(4,5,7-trifluorobenzothiazol-2-yl)methyl]indole-N-acetic acid (lidorestat) and congeners as highly potent and selective inhibitors of aldose reductase for treatment of chronic diabetic complications
J.Med.Chem., 48, 2005
2A02
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BU of 2a02 by Molmil
Solution NMR Structure of the Periplasmic Signaling Domain of the Outer Membrane Iron Transporter PupA from Pseudomonas putida.
Descriptor: Ferric-pseudobactin 358 receptor
Authors:Ferguson, A.D, Amezcua, C.A, Chelliah, Y, Rosen, M.K, Deisenhofer, J.
Deposit date:2005-06-15
Release date:2006-09-26
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Signal transduction pathway of TonB-dependent transporters.
Proc.Natl.Acad.Sci.Usa, 2, 2006
3G5M
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BU of 3g5m by Molmil
Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity
Descriptor: 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Maiti, A, Sturdy, M, Marler, L, Pegan, S.D, Mesecar, A.D, Pezzuto, J.M, Cushman, M.
Deposit date:2009-02-05
Release date:2009-03-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
J.Med.Chem., 52, 2009
6Y0G
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BU of 6y0g by Molmil
Structure of human ribosome in classical-PRE state
Descriptor: 18S ribosomal RNA, 28S ribosomal RNA, 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione, ...
Authors:Bhaskar, V, Schenk, A.D, Cavadini, S, von Loeffelholz, O, Natchiar, S.K, Klaholz, B.P, Chao, J.A.
Deposit date:2020-02-07
Release date:2020-04-15
Last modified:2024-05-22
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Dynamics of uS19 C-Terminal Tail during the Translation Elongation Cycle in Human Ribosomes.
Cell Rep, 31, 2020
1ZZV
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BU of 1zzv by Molmil
Solution NMR Structure of the Periplasmic Signaling Domain of the Outer Membrane Iron Transporter FecA from Escherichia coli.
Descriptor: Iron(III) dicitrate transport protein fecA
Authors:Ferguson, A.D, Amezcua, C.A, Chelliah, Y, Rosen, M.K, Deisenhofer, J.
Deposit date:2005-06-14
Release date:2006-09-26
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Signal transduction pathway of TonB-dependent transporters.
Proc.Natl.Acad.Sci.Usa, 2, 2006
6YB7
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BU of 6yb7 by Molmil
SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19).
Descriptor: 3C-like proteinase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE
Authors:Owen, C.D, Lukacik, P, Strain-Damerell, C.M, Douangamath, A, Powell, A.J, Fearon, D, Brandao-Neto, J, Crawshaw, A.D, Aragao, D, Williams, M, Flaig, R, Hall, D.R, McAuley, K.E, Mazzorana, M, Stuart, D.I, von Delft, F, Walsh, M.A.
Deposit date:2020-03-16
Release date:2020-03-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:COVID-19 main protease with unliganded active site
To Be Published
2BU2
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BU of 2bu2 by Molmil
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
7AE1
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BU of 7ae1 by Molmil
Cryo-EM structure of human RNA Polymerase III elongation complex 1
Descriptor: DNA-directed RNA polymerase III subunit RPC1, DNA-directed RNA polymerase III subunit RPC10, DNA-directed RNA polymerase III subunit RPC2, ...
Authors:Girbig, M, Misiaszek, A.D, Vorlaender, M.K, Mueller, C.W.
Deposit date:2020-09-17
Release date:2021-02-03
Last modified:2024-05-01
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Cryo-EM structures of human RNA polymerase III in its unbound and transcribing states.
Nat.Struct.Mol.Biol., 28, 2021
7APE
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BU of 7ape by Molmil
Crystal structure of LpqY from Mycobacterium thermoresistible in complex with trehalose
Descriptor: Lipoprotein (Sugar-binding) lpqY, alpha-D-glucopyranose-(1-1)-alpha-D-glucopyranose
Authors:Furze, C.M, Guy, C.M, Angula, J, Cameron, A.D, Fullam, E.
Deposit date:2020-10-16
Release date:2021-04-28
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural basis of trehalose recognition by the mycobacterial LpqY-SugABC transporter.
J.Biol.Chem., 296, 2021
2BU6
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BU of 2bu6 by Molmil
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
6WCO
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BU of 6wco by Molmil
Structure of SARS main protease bound to inhibitor X47
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, Main protease, ...
Authors:Mesecar, A.D, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-30
Release date:2020-08-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:A taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
To Be Published

221716

數據於2024-06-26公開中

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