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6IHG
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BU of 6ihg by Molmil
N terminal domain of Mycobacterium avium complex Lon protease
分子名称: Lon protease
著者Chen, X.Y, Zhang, S.J, Bi, F.K, Guo, C.Y, Yao, H.W, Lin, D.H.
登録日2018-09-29
公開日2019-08-07
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.397 Å)
主引用文献Crystal structure of the N domain of Lon protease from Mycobacterium avium complex.
Protein Sci., 28, 2019
4X1G
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BU of 4x1g by Molmil
Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol and the pesticide trans-nonachlor
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Ethinyl estradiol, ISOPROPYL ALCOHOL, ...
著者Delfosse, V, Huet, T, Bourguet, W.
登録日2014-11-24
公開日2015-09-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.
Nat Commun, 6, 2015
5FO7
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Crystal Structure of Human Complement C3b at 2.8 Angstrom resolution
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA' CHAIN
著者Forneris, F, Wu, J, Xue, X, Gros, P.
登録日2015-11-18
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
5FO9
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Crystal Structure of Human Complement C3b in Complex with CR1 (CCP15- 17)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA' CHAIN, ...
著者Forneris, F, Wu, J, Xue, X, Gros, P.
登録日2015-11-18
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
5FO8
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Crystal Structure of Human Complement C3b in Complex with MCP (CCP1-4)
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3, ...
著者Forneris, F, Wu, J, Xue, X, Gros, P.
登録日2015-11-18
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
5FOA
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Crystal Structure of Human Complement C3b in complex with DAF (CCP2-4)
分子名称: COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA CHAIN, DECAY ACCELERATING FACTOR, ...
著者Forneris, F, Wu, J, Xue, X, Gros, P.
登録日2015-11-18
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (4.188 Å)
主引用文献Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
5FOB
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Crystal Structure of Human Complement C3b in complex with Smallpox Inhibitor of Complement (SPICE)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, COMPLEMENT C3 BETA CHAIN, ...
著者Forneris, F, Wu, J, Xue, X, Gros, P.
登録日2015-11-18
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
3D5R
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BU of 3d5r by Molmil
Crystal Structure of Efb-C (N138A) / C3d Complex
分子名称: Complement C3, Fibrinogen-binding protein
著者Geisbrecht, B.V.
登録日2008-05-16
公開日2008-09-09
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Electrostatic contributions drive the interaction between Staphylococcus aureus protein Efb-C and its complement target C3d.
Protein Sci., 17, 2008
1XHO
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BU of 1xho by Molmil
Chorismate mutase from Clostridium thermocellum Cth-682
分子名称: Chorismate mutase, UNKNOWN ATOM OR ION
著者Xu, H, Chen, L, Lee, D, Habel, J.E, Nguyen, J, Chang, S.-H, Kataeva, I, Chang, J, Zhao, M, Yang, H, Horanyi, P, Florence, Q, Tempel, W, Zhou, W, Lin, D, Zhang, H, Praissman, J, Arendall III, W.B, Richardson, J.S, Richardson, D.C, Ljungdahl, L, Liu, Z.-J, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG)
登録日2004-09-20
公開日2004-11-23
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Away from the edge II: in-house Se-SAS phasing with chromium radiation.
Acta Crystallogr.,Sect.D, 61, 2005
6VBK
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BU of 6vbk by Molmil
Crystal structure of N-terminal domain of Mycobacterium tuberculosis complex Lon protease
分子名称: GLYCEROL, Lon211
著者Bi, F.K, Chen, C, Chen, X.Y, Guo, C.Y, Lin, D.H.
登録日2019-12-19
公開日2020-12-23
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of the N domain of Lon protease from Mycobacterium avium complex.
Protein Sci., 28, 2019
5EGA
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BU of 5ega by Molmil
2009 H1N1 PA endonuclease domain in complex with an N-acylhydrazone inhibitor
分子名称: 3,4,5-tris(oxidanyl)-~{N}-[(~{E})-[3,4,5-tris(oxidanyl)phenyl]methylideneamino]benzamide, MANGANESE (II) ION, Polymerase acidic protein
著者Kumar, G, White, S.W.
登録日2015-10-26
公開日2016-08-31
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献N-acylhydrazone inhibitors of influenza virus PA endonuclease with versatile metal binding modes.
Sci Rep, 6, 2016
5V8O
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BU of 5v8o by Molmil
Discovery of a high affinity inhibitor of cGAS
分子名称: 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol, Cyclic GMP-AMP synthase, ZINC ION
著者Hall, J.
登録日2017-03-22
公開日2017-09-27
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
5IE8
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BU of 5ie8 by Molmil
The pyrazinoic acid binding domain of Ribosomal Protein S1 from Mycobacterium tuberculosis
分子名称: 30S ribosomal protein S1
著者Huang, B, Liao, X.
登録日2016-02-25
公開日2016-03-16
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献(1)H, (15)N, (13)C resonance assignments for pyrazinoic acid binding domain of ribosomal protein S1 from Mycobacterium tuberculosis
Biomol NMR Assign, 10, 2016
5LCQ
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BU of 5lcq by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative (Ligand 05)
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-06-22
公開日2018-01-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.423 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5M1H
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BU of 5m1h by Molmil
Structure of a Spumaretrovirus Gag central domain reveals an ancient retroviral capsid
分子名称: Gag protein
著者Taylor, I.A, Nicastro, G, Ball, N.
登録日2016-10-07
公開日2016-10-26
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Structure of a Spumaretrovirus Gag Central Domain Reveals an Ancient Retroviral Capsid.
Plos Pathog., 12, 2016
5M0B
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BU of 5m0b by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a short-chained N-(2-aminoethyl)isoquinoline-5-sulfonamide) Fasudil-derivative (Ligand 03)
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-10-04
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.506 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5LCR
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BU of 5lcr by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative (Ligand 04)
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, METHANOL, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-06-22
公開日2018-01-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.565 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
1RYQ
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BU of 1ryq by Molmil
Putative DNA-directed RNA polymerase, subunit e'' from Pyrococcus Furiosus Pfu-263306-001
分子名称: DNA-directed RNA polymerase, subunit e'', ZINC ION
著者Liu, Z.-J, Chen, L, Tempel, W, Shah, A, Arendall III, W.B, Rose, J.P, Brereton, P.S, Izumi, M, Jenney Jr, F.E, Lee, H.S, Poole II, F.L, Shah, C, Sugar, F.J, Adams, M.W.W, Richardson, D.C, Richardson, J.S, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG)
登録日2003-12-22
公開日2004-08-10
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Parameter-space screening: a powerful tool for high-throughput crystal structure determination.
Acta Crystallogr.,Sect.D, 61, 2005
6FV1
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BU of 6fv1 by Molmil
Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)-2-cinnamamido-4-methylpentanamide (cinnamoyl-leucine-GlnLactam-CO-CO-NH-benzyl)
分子名称: (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ...
著者Zhang, L, Hilgenfeld, R.
登録日2018-02-28
公開日2019-03-20
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication Structure-based design, synthesis, and activity assessment.
J.Med.Chem., 2020
6FV2
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BU of 6fv2 by Molmil
Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (cinnamoyl-phenylalanine-GlnLactam-CO-CO-NH-benzyl)
分子名称: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide, 3C-like proteinase, GLYCEROL
著者Zhang, L, Hilgenfeld, R.
登録日2018-02-28
公開日2019-03-20
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication Structure-based design, synthesis, and activity assessment.
J.Med.Chem., 2020
5VB7
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BU of 5vb7 by Molmil
X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an agonist and SRC2 peptide
分子名称: N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea, Nuclear receptor ROR-gamma, SRC2 chimera, ...
著者Li, X.
登録日2017-03-28
公開日2017-06-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.335 Å)
主引用文献Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
5VB5
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BU of 5vb5 by Molmil
X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide
分子名称: N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide, Nuclear receptor ROR-gamma, SRC2 chimera, ...
著者Li, X.
登録日2017-03-28
公開日2017-06-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.226 Å)
主引用文献Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
5VB6
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BU of 5vb6 by Molmil
X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide
分子名称: N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide, Nuclear receptor ROR-gamma, SRC2 chimera, ...
著者Li, X.
登録日2017-03-28
公開日2017-06-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.041 Å)
主引用文献Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
5VB3
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X-ray structure of nuclear receptor ROR-gammat Ligand Binding Domain + SRC2 peptide
分子名称: Nuclear receptor ROR-gamma, SRC2 chimera, SODIUM ION
著者Li, X.
登録日2017-03-28
公開日2017-06-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
6Y2E
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BU of 6y2e by Molmil
Crystal structure of the free enzyme of the SARS-CoV-2 (2019-nCoV) main protease
分子名称: 3C-like proteinase
著者Zhang, L, Sun, X, Hilgenfeld, R.
登録日2020-02-15
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors.
Science, 368, 2020

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