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4F1Z
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Crystal structures reveal the multi-ligand binding mechanism of the Staphylococcus aureus ClfB
分子名称: Clumping factor B, MAGNESIUM ION, peptide from Keratin, ...
著者Yang, M.J, Xiang, H, Wang, J.W, Liu, B, Chen, Y.G, Liu, L, Deng, X.M, Feng, Y.
登録日2012-05-07
公開日2012-08-08
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structures Reveal the Multi-Ligand Binding Mechanism of Staphylococcus aureus ClfB
Plos Pathog., 8, 2012
4F24
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BU of 4f24 by Molmil
Crystal structures reveal the multi-ligand binding mechanism of the Staphylococcus aureus ClfB
分子名称: Clumping factor B, MAGNESIUM ION
著者Yang, M.J, Xiang, H, Wang, J.W, Liu, B, Chen, Y.G, Liu, L, Deng, X.M, Feng, Y.
登録日2012-05-07
公開日2012-08-08
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.509 Å)
主引用文献Crystal Structures Reveal the Multi-Ligand Binding Mechanism of Staphylococcus aureus ClfB
Plos Pathog., 8, 2012
4IIS
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BU of 4iis by Molmil
Crystal structure of a glycosylated beta-1,3-glucanase (HEV B 2), An allergen from Hevea Brasiliensis (Space group P41)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-1,3-glucanase form 'RRII Gln 2', CACODYLATE ION, ...
著者Rodriguez-Romero, A, Hernandez-Santoyo, A.
登録日2012-12-20
公開日2013-11-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.6676 Å)
主引用文献Structural analysis of the endogenous glycoallergen Hev b 2 (endo-beta-1,3-glucanase) from Hevea brasiliensis and its recognition by human basophils.
Acta Crystallogr.,Sect.D, 70, 2014
7XKW
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BU of 7xkw by Molmil
The 3D strcuture of (-)-cyperene synthase with substrate analogue FSPP
分子名称: (-)-cyperene synthase, MAGNESIUM ION, S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE
著者Yu, S.S, Zhu, P, Liu, Y.B, Ma, S.G, Ye, D, Shao, Y.Z, Li, W.R, Cui, Z.J.
登録日2022-04-20
公開日2023-10-25
最終更新日2024-04-03
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Characterization and Engineering of Two Highly Paralogous Sesquiterpene Synthases Reveal a Regioselective Reprotonation Switch.
Angew.Chem.Int.Ed.Engl., 63, 2024
1XKX
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BU of 1xkx by Molmil
Kinetic and crystallographic studies on 2-(beta-D-glucopyranosyl)-5-methyl-1,3,4-oxadiazole,-benzothiazole, and-benzimidazole, inhibitors of muscle glycogen phosphorylase b. Evidence for a new binding site.
分子名称: 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE, Glycogen phosphorylase, muscle form, ...
著者Chrysina, E.D, Kosmopoulou, M.N, Tiraidis, C, Kardakaris, R, Bischler, N, Leonidas, D.D, Hadady, Z, Somsak, L, Docsa, T, Gergely, P, Oikonomakos, N.G.
登録日2004-09-30
公開日2005-03-15
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Kinetic and crystallographic studies on 2-(beta-D-glucopyranosyl)-5-methyl-1, 3, 4-oxadiazole, -benzothiazole, and -benzimidazole, inhibitors of muscle glycogen phosphorylase b. Evidence for a new binding site
Protein Sci., 14, 2005
6HV0
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BU of 6hv0 by Molmil
IRE1 kinase/RNase in complex with imidazo[1,2-b]pyridazin-8-amine compound 33
分子名称: 6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine, Serine/threonine-protein kinase/endoribonuclease IRE1
著者Bayliss, R, Bhatia, C, Collins, I.
登録日2018-10-09
公開日2019-02-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease.
J.Med.Chem., 62, 2019
4IEF
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BU of 4ief by Molmil
Complex of Porphyromonas gingivalis RgpB pro- and mature domains
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BARIUM ION, CALCIUM ION, ...
著者de Diego, I, Veillard, F.T, Guevara, T, Potempa, B, Sztukowska, M, Potempa, J, Gomis-Ruth, F.X.
登録日2012-12-13
公開日2013-04-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Porphyromonas gingivalis Virulence Factor Gingipain RgpB Shows a Unique Zymogenic Mechanism for Cysteine Peptidases.
J.Biol.Chem., 288, 2013
7Y3S
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BU of 7y3s by Molmil
Controlling fibrosis using compound with novel binding mode to prolyl-tRNA synthetase 1
分子名称: 1-(6-bromanyl-7-methyl-imidazo[4,5-b]pyridin-3-yl)-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one, ADENOSINE-5'-TRIPHOSPHATE, Bifunctional glutamate/proline--tRNA ligase, ...
著者Kim, S, Yoon, I, Son, J, Park, S, Hwang, K.Y.
登録日2022-06-12
公開日2023-07-05
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Control of fibrosis with enhanced safety via asymmetric inhibition of prolyl-tRNA synthetase 1.
Embo Mol Med, 15, 2023
1C4D
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BU of 1c4d by Molmil
GRAMICIDIN CSCL COMPLEX
分子名称: CESIUM ION, CHLORIDE ION, GRAMICIDIN A, ...
著者Wallace, B.A.
登録日1999-06-04
公開日2000-01-03
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The Gramicidin Pore: Crystal Structure of a Cesium Complex.
Science, 241, 1988
6I3S
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BU of 6i3s by Molmil
Crystal structure of MDM2 in complex with compound 13.
分子名称: (3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione, E3 ubiquitin-protein ligase Mdm2, GLYCEROL, ...
著者Bader, G, Kessler, D.
登録日2018-11-07
公開日2018-12-19
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Targeted Synthesis of Complex Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-ones by Intramolecular Cyclization of Azomethine Ylides: Highly Potent MDM2-p53 Inhibitors.
ChemMedChem, 14, 2019
1SVE
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BU of 1sve by Molmil
Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 1
分子名称: (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC ACID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL ESTER, N-OCTANOYL-N-METHYLGLUCAMINE, SODIUM ION, ...
著者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.
登録日2004-03-29
公開日2005-03-29
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Structure-based optimization of novel azepane derivatives as PKB inhibitors
J.Med.Chem., 47, 2004
2X20
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BU of 2x20 by Molmil
Structure of Peridinin-Chlorophyll-Protein reconstituted with Chl-b
分子名称: CADMIUM ION, CHLORIDE ION, CHLOROPHYLL B, ...
著者Schulte, T, Hiller, R.G, Hofmann, E.
登録日2010-01-09
公開日2010-02-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献X-Ray Structures of the Peridinin-Chlorophyll-Protein Reconstituted with Different Chlorophylls.
FEBS Lett., 584, 2010
3T07
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BU of 3t07 by Molmil
Crystal structure of S. aureus Pyruvate Kinase in complex with a naturally occurring bis-indole alkaloid
分子名称: (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one, PHOSPHATE ION, Pyruvate kinase
著者Worrall, L.J, Vuckovic, M, Strynadka, N.C.J.
登録日2011-07-19
公開日2011-10-26
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Methicillin-resistant Staphylococcus aureus (MRSA) pyruvate kinase as a target for bis-indole alkaloids with antibacterial activities.
J.Biol.Chem., 286, 2011
3T46
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BU of 3t46 by Molmil
Crystal structure of Staphylococcal Complement Inhibitor D (SCIN-D) at 1.5 Angstrom
分子名称: SCIN-D, SODIUM ION
著者Garcia, B.L, Geisbrecht, B.V, Summers, B.J.
登録日2011-07-25
公開日2011-11-23
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Diversity in the C3b Convertase Contact Residues and Tertiary Structures of the Staphylococcal Complement Inhibitor (SCIN) Protein Family.
J.Biol.Chem., 287, 2012
5SS8
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BU of 5ss8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCny000002NPIr
分子名称: (4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.15 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
2QOG
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BU of 2qog by Molmil
Crotoxin B, the basic PLA2 from Crotalus durissus terrificus.
分子名称: CALCIUM ION, Phospholipase A2 CB1, Phospholipase A2 CB2
著者Marchi-Salvador, D.P, Correa, L.C, Fontes, M.R.M.
登録日2007-07-20
公開日2008-04-01
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Insights into the role of oligomeric state on the biological activities of crotoxin: crystal structure of a tetrameric phospholipase A2 formed by two isoforms of crotoxin B from Crotalus durissus terrificus venom.
Proteins, 72, 2008
5SRD
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BU of 5srd by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433723 - (S) isomer
分子名称: (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)-6-azaspiro[3.4]octane-8-carboxamide, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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
5SRE
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BU of 5sre by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562530 - (R) isomer
分子名称: (5R)-7-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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
5SRF
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BU of 5srf by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4175156780 - (R) isomer
分子名称: (3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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
4NHH
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BU of 4nhh by Molmil
Structure of 2G12 IgG Dimer
分子名称: 2G12 IgG dimer heavy chain, 2G12 IgG dimer light chain, Hepatitis B virus receptor binding protein
著者Wu, Y, West Jr, A.P, Kim, H.J, Thornton, M.E, Ward, A.B, Bjorkman, P.J.
登録日2013-11-05
公開日2014-02-26
実験手法X-RAY DIFFRACTION (6.5 Å)
主引用文献Structural basis for enhanced HIV-1 neutralization by a dimeric immunoglobulin G form of the glycan-recognizing antibody 2G12.
Cell Rep, 5, 2013
5SRG
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BU of 5srg by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428403
分子名称: 7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-amine, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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
5SRH
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BU of 5srh by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265470867 - pyrimido-indole core only
分子名称: 7-fluoro-9H-pyrimido[4,5-b]indol-4-amine, DIMETHYL SULFOXIDE, Non-structural protein 3, ...
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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
5SRI
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BU of 5sri by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5278734565 - pyrimido-indole core only
分子名称: 7-fluoro-9H-pyrimido[4,5-b]indol-4-amine, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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
5SRJ
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BU of 5srj by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428226
分子名称: 3-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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
5SRK
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PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433775 - (R) isomer
分子名称: (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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

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