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PDB: 2222 件

5SPL
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PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000611664196 - (S,S) isomer
分子名称: Non-structural protein 3, [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SPJ
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PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893101964
分子名称: 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SPN
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PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00010608284
分子名称: 1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
4IXR
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RT fs X-ray diffraction of Photosystem II, first illuminated state
分子名称: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
著者Kern, J, Alonso-Mori, R, Tran, R, Hattne, J, Gildea, R.J, Echols, N, Gloeckner, C, Hellmich, J, Laksmono, H, Sierra, R.G, Lassalle-Kaiser, B, Koroidov, S, Lampe, A, Han, G, Gul, S, DiFiore, D, Milathianaki, D, Fry, A.R, Miahnahri, A, Schafer, D.W, Messerschmidt, M, Seibert, M.M, Koglin, J.E, Sokaras, D, Weng, T.-C, Sellberg, J, Latimer, M.J, Grosse-Kunstleve, R.W, Zwart, P.H, White, W.E, Glatzel, P, Adams, P.D, Bogan, M.J, Williams, G.J, Boutet, S, Messinger, J, Zouni, A, Sauter, N.K, Yachandra, V.K, Bergmann, U, Yano, J.
登録日2013-01-27
公開日2013-02-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (5.9 Å)
主引用文献Simultaneous femtosecond X-ray spectroscopy and diffraction of photosystem II at room temperature.
Science, 340, 2013
4IXQ
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RT fs X-ray diffraction of Photosystem II, dark state
分子名称: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
著者Kern, J, Alonso-Mori, R, Tran, R, Hattne, J, Gildea, R.J, Echols, N, Gloeckner, C, Hellmich, J, Laksmono, H, Sierra, R.G, Lassalle-Kaiser, B, Koroidov, S, Lampe, A, Han, G, Gul, S, DiFiore, D, Milathianaki, D, Fry, A.R, Miahnahri, A, Schafer, D.W, Messerschmidt, M, Seibert, M.M, Koglin, J.E, Sokaras, D, Weng, T.-C, Sellberg, J, Latimer, M.J, Grosse-Kunstleve, R.W, Zwart, P.H, White, W.E, Glatzel, P, Adams, P.D, Bogan, M.J, Williams, G.J, Boutet, S, Messinger, J, Zouni, A, Sauter, N.K, Yachandra, V.K, Bergmann, U, Yano, J.
登録日2013-01-27
公開日2013-02-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (5.7 Å)
主引用文献Simultaneous femtosecond X-ray spectroscopy and diffraction of photosystem II at room temperature.
Science, 340, 2013
4I3R
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Crystal structure of the outer domain of HIV-1 gp120 in complex with VRC-PG04 space group P3221
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of VRC-PG04 Fab, Light chain of VRC-PG04 Fab, ...
著者Joyce, M.G, Biertumpfel, C, Nabel, G.J, Kwong, P.D.
登録日2012-11-26
公開日2013-01-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Outer Domain of HIV-1 gp120: Antigenic Optimization, Structural Malleability, and Crystal Structure with Antibody VRC-PG04.
J.Virol., 87, 2013
4I3S
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Crystal structure of the outer domain of HIV-1 gp120 in complex with VRC-PG04 space group P21
分子名称: CALCIUM ION, Heavy chain of VRC-PG04 Fab, Light chain of VRC-PG04 Fab, ...
著者Joyce, M.G, Biertumpfel, C, Nabel, G.J, Kwong, P.D.
登録日2012-11-26
公開日2013-01-09
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Outer Domain of HIV-1 gp120: Antigenic Optimization, Structural Malleability, and Crystal Structure with Antibody VRC-PG04.
J.Virol., 87, 2013
6I6N
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Papaver somniferum O-methyltransferase 1
分子名称: (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol, O-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE
著者Cabry, M.P, Offen, W.A, Winzer, T, Li, Y, Graham, I.A, Davies, G.J, Saleh, P.
登録日2018-11-15
公開日2019-03-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure of Papaver somniferum O-Methyltransferase 1 Reveals Initiation of Noscapine Biosynthesis with Implications for Plant Natural Product Methylation
Acs Catalysis, 2019
6I80
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Crystal Structure of the second bromodomain of BRD2 in complex with RT53
分子名称: 1,2-ETHANEDIOL, 2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone, Bromodomain-containing protein 2
著者Picaud, S, Traquete, R, Bernardes, G.J.L, Newman, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC)
登録日2018-11-19
公開日2019-11-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Crystal Structure of the second bromodomain of BRD2 in complex with RT53
To Be Published
6I99
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Bone Marrow Tyrosine Kinase in Chromosome X in complex with a newly designed covalent inhibitor JS24
分子名称: Cytoplasmic tyrosine-protein kinase BMX, ~{N}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide
著者Sousa, B.B, Matias, P.M, Marques, M.C, Seixas, J.D, Bernardes, G.J.L.
登録日2018-11-22
公開日2020-05-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.001 Å)
主引用文献Structural and biophysical insights into the mode of covalent binding of rationally designed potent BMX inhibitors
Chem.Biol., 2020
6IBR
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Crystal structure of human alpha-galactosidase A in complex with alpha-galactose configured cyclophellitol epoxide LWA481
分子名称: (2~{R},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Rowland, R.J, Wu, L, Davies, G.J.
登録日2018-11-30
公開日2019-10-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Alpha-d-Gal-cyclophellitol cyclosulfamidate is a Michaelis complex analog that stabilizes therapeutic lysosomal alpha-galactosidase A in Fabry disease
Chem Sci, 2019
4X9Q
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MnSOD-3 Room Temperature Structure
分子名称: MALONATE ION, MANGANESE (II) ION, SULFATE ION, ...
著者Hunter, G.J, Trinh, C.H, Hunter, T, Bonetta, R, Stewart, E.E.
登録日2014-12-11
公開日2015-11-25
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献The structure of the Caenorhabditis elegans manganese superoxide dismutase MnSOD-3-azide complex.
Protein Sci., 24, 2015
6IBT
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Crystal structure of human alpha-galactosidase A in complex with alpha-galactose configured cyclophellitol aziridine ME737
分子名称: (1~{S},2~{S},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Rowland, R.J, Wu, L, Davies, G.J.
登録日2018-11-30
公開日2019-10-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Alpha-d-Gal-cyclophellitol cyclosulfamidate is a Michaelis complex analog that stabilizes therapeutic lysosomal alpha-galactosidase A in Fabry disease
Chem Sci, 2019
7TAA
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FAMILY 13 ALPHA AMYLASE IN COMPLEX WITH ACARBOSE
分子名称: CALCIUM ION, MODIFIED ACARBOSE HEXASACCHARIDE, TAKA AMYLASE
著者Davies, G.J, Brzozowski, A.M.
登録日1997-10-06
公開日1998-11-25
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Structure of the Aspergillus oryzae alpha-amylase complexed with the inhibitor acarbose at 2.0 A resolution.
Biochemistry, 36, 1997
6ZM8
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Structure of muramidase from Acremonium alcalophilum
分子名称: muramidase
著者Moroz, O.V, Blagova, E, Taylor, E, Turkenburg, J.P, Skov, L.K, Gippert, G.P, Schnorr, K.M, Ming, L, Ye, L, Klausen, M, Cohn, M.T, Schmidt, E.G.W, Nymand-Grarup, S, Davies, G.J, Wilson, K.S.
登録日2020-07-01
公開日2021-07-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (0.78 Å)
主引用文献Fungal GH25 muramidases: New family members with applications in animal nutrition and a crystal structure at 0.78 angstrom resolution.
Plos One, 16, 2021
6ZMV
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Structure of muramidase from Trichobolus zukalii
分子名称: GLYCEROL, SULFATE ION, muramidase
著者Moroz, O.V, Blagova, E, Taylor, E, Turkenburg, J.P, Skov, L.K, Gippert, G.P, Schnorr, K.M, Ming, L, Ye, L, Klausen, M, Cohn, M.T, Schmidt, E.G.W, Nymand-Grarup, S, Davies, G.J, Wilson, K.S.
登録日2020-07-04
公開日2021-07-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Fungal GH25 muramidases: New family members with applications in animal nutrition and a crystal structure at 0.78 angstrom resolution.
Plos One, 16, 2021
7AC0
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Epoxide hydrolase CorEH without ligand
分子名称: Soluble epoxide hydrolase
著者Palm, G.J, Lammers, M, Berndt, L.
登録日2020-09-09
公開日2021-07-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.177 Å)
主引用文献Promiscuous Dehalogenase Activity of the Epoxide Hydrolase CorEH from Corynebacterium sp. C12
Acs Catalysis, 11, 2021
6I5Z
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Papaver somniferum O-methyltransferase
分子名称: O-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE, S-ADENOSYLMETHIONINE
著者Davies, G.J, Cabry, M.P, Offen, W.A.
登録日2018-11-15
公開日2019-03-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structure of Papaver somniferum O-Methyltransferase 1 Reveals Initiation of Noscapine Biosynthesis with Implications for Plant Natural Product Methylation
Acs Catalysis, 2019
2M67
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Full-length mercury transporter protein MerF in lipid bilayer membranes
分子名称: MerF
著者Lu, G.J, Tian, Y, Vora, N, Marassi, F.M, Opella, S.J.
登録日2013-03-27
公開日2013-07-03
最終更新日2024-05-15
実験手法SOLID-STATE NMR
主引用文献The Structure of the Mercury Transporter MerF in Phospholipid Bilayers: A Large Conformational Rearrangement Results from N-Terminal Truncation.
J.Am.Chem.Soc., 135, 2013
4Q6X
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Structure of phospholipase D Beta1B1i from Sicarius terrosus venom at 2.14 A resolution
分子名称: MAGNESIUM ION, Phospholipase D StSicTox-betaIC1
著者Lajoie, D.M, Roberts, S.A, Zobel-Thropp, P.A, Binford, G.J, Cordes, M.H.
登録日2014-04-23
公開日2015-03-18
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Variable Substrate Preference among Phospholipase D Toxins from Sicariid Spiders.
J.Biol.Chem., 290, 2015
4Q6I
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Crystal structure of murine 2D5 Fab, a potent anti-CD4 HIV-1-neutralizing antibody in complex with CD4
分子名称: Heavy chain of murine 2D5 Fab, Light chain of murine 2D5 Fab, T-cell surface glycoprotein CD4
著者Boyington, J.C, Nabel, G.J, Mascola, J.R.
登録日2014-04-22
公開日2014-07-23
実験手法X-RAY DIFFRACTION (3.65 Å)
主引用文献Neutralizing antibodies to HIV-1 envelope protect more effectively in vivo than those to the CD4 receptor.
Sci Transl Med, 6, 2014
6AX8
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Mycobacterium tuberculosis methionyl-tRNA synthetase in complex with methionyl-adenylate
分子名称: Methionine-tRNA ligase, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-azanyl-4-methylsulfanyl-butanoate
著者Barros-Alvarez, X, Hol, W.G.J.
登録日2017-09-06
公開日2018-04-11
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The crystal structure of the drug target Mycobacterium tuberculosis methionyl-tRNA synthetase in complex with a catalytic intermediate.
Acta Crystallogr F Struct Biol Commun, 74, 2018
2MGX
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NMR structure of SRA1p C-terminal domain
分子名称: Steroid receptor RNA activator 1
著者Bilinovich, S.M, Davis, C.M, Morris, D.L, Ray, L.A, Prokop, J.W, Buchan, G.J, Leeper, T.C.
登録日2013-11-10
公開日2014-02-12
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献The C-Terminal Domain of SRA1p Has a Fold More Similar to PRP18 than to an RRM and Does Not Directly Bind to the SRA1 RNA STR7 Region.
J.Mol.Biol., 426, 2014
7BVP
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AdhE spirosome in extended conformation
分子名称: Aldehyde-alcohol dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION
著者Kim, G.J, Song, J.J.
登録日2020-04-11
公開日2020-06-24
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (3.45 Å)
主引用文献Aldehyde-alcohol dehydrogenase undergoes structural transition to form extended spirosomes for substrate channeling.
Commun Biol, 3, 2020
2MAD
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THE ACTIVE SITE STRUCTURE OF METHYLAMINE DEHYDROGENASE: HYDRAZINES IDENTIFY C6 AS THE REACTIVE SITE OF THE TRYPTOPHAN DERIVED QUINONE COFACTOR
分子名称: METHYLAMINE DEHYDROGENASE (HEAVY SUBUNIT), METHYLAMINE DEHYDROGENASE (LIGHT SUBUNIT)
著者Huizinga, E.G, Vellieux, F.M.D, Hol, W.G.J.
登録日1992-05-20
公開日1994-01-31
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Active site structure of methylamine dehydrogenase: hydrazines identify C6 as the reactive site of the tryptophan-derived quinone cofactor.
Biochemistry, 31, 1992

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