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PDB: 459 results

6O2L
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NMR structure of the 2:1 complex of a carbazole derivative BMVC bound to c-MYC G-quadruplex
Descriptor: 3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-carbazole, DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3')
Authors:Lin, C, Liu, W, Yang, D.
Deposit date:2019-02-24
Release date:2019-10-23
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Structures of 1:1 and 2:1 complexes of BMVC and MYC promoter G-quadruplex reveal a mechanism of ligand conformation adjustment for G4-recognition.
Nucleic Acids Res., 47, 2019
1K4W
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BU of 1k4w by Molmil
X-ray structure of the orphan nuclear receptor ROR beta ligand-binding domain in the active conformation
Descriptor: Nuclear receptor ROR-beta, STEARIC ACID, steroid receptor coactivator-1
Authors:Stehlin, C, Wurtz, J.M, Steinmetz, A, Greiner, E, Schuele, R, Moras, D, Renaud, J.P.
Deposit date:2001-10-09
Release date:2002-04-09
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:X-ray structure of the orphan nuclear receptor RORbeta ligand-binding domain in the active conformation.
EMBO J., 20, 2001
8HUS
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BU of 8hus by Molmil
Crystal structure of SARS main protease in complex with S217622
Descriptor: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
Authors:Lin, C, Zhang, J, Li, J.
Deposit date:2022-12-24
Release date:2023-06-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structural basis for the inhibition of coronaviral main proteases by ensitrelvir.
Structure, 31, 2023
8HUT
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Crystal structure of MERS main protease in complex with S217622
Descriptor: 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ORF1a
Authors:Lin, C, Zhang, J, Li, J.
Deposit date:2022-12-24
Release date:2023-06-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structural basis for the inhibition of coronaviral main proteases by ensitrelvir.
Structure, 31, 2023
8IG5
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Crystal structure of SARS main protease in complex with GC376
Descriptor: 3C-like proteinase nsp5, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Lin, C, Zhang, J, Li, J.
Deposit date:2023-02-20
Release date:2024-03-06
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Structural Basis for Coronaviral Main Proteases Inhibition by the 3CLpro Inhibitor GC376.
J.Mol.Biol., 436, 2024
8IG6
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BU of 8ig6 by Molmil
Crystal structure of MERS main protease in complex with GC376
Descriptor: N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, ORF1a
Authors:Lin, C, Zhang, J, Li, J.
Deposit date:2023-02-20
Release date:2024-03-06
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structural Basis for Coronaviral Main Proteases Inhibition by the 3CLpro Inhibitor GC376.
J.Mol.Biol., 436, 2024
6CCW
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BU of 6ccw by Molmil
Hybrid-2 form Human Telomeric G Quadruplex in Complex with Epiberberine
Descriptor: DNA (26-MER), Epiberberine
Authors:Lin, C, Yang, D.Z.
Deposit date:2018-02-07
Release date:2018-06-20
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Molecular Recognition of the Hybrid-2 Human Telomeric G-Quadruplex by Epiberberine: Insights into Conversion of Telomeric G-Quadruplex Structures.
Angew. Chem. Int. Ed. Engl., 57, 2018
3T8S
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BU of 3t8s by Molmil
Apo and InsP3-bound Crystal Structures of the Ligand-Binding Domain of an InsP3 Receptor
Descriptor: D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, Inositol 1,4,5-trisphosphate receptor type 1
Authors:Lin, C, Baek, K, Lu, Z.
Deposit date:2011-08-01
Release date:2011-09-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.77 Å)
Cite:Apo and InsP(3)-bound crystal structures of the ligand-binding domain of an InsP(3) receptor.
Nat.Struct.Mol.Biol., 18, 2011
7WQJ
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BU of 7wqj by Molmil
Crystal structure of MERS main protease in complex with PF07304814
Descriptor: 3C-like proteinase, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate
Authors:Lin, C, Zhang, J, Li, J.
Deposit date:2022-01-25
Release date:2022-08-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural Basis of Main Proteases of Coronavirus Bound to Drug Candidate PF-07304814
J.Mol.Biol., 434, 2022
8WVW
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BU of 8wvw by Molmil
Cryo-EM structure of LGR4 in state II
Descriptor: Leucine-rich repeat-containing G-protein coupled receptor 4
Authors:Lin, C, Chang, Z.
Deposit date:2023-10-24
Release date:2024-10-30
Method:ELECTRON MICROSCOPY (3.53 Å)
Cite:Cryo-EM structure of LGR4 in state I
To Be Published
7VLO
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BU of 7vlo by Molmil
Crystal structure of SARS coronavirus main protease in complex with PF07321332
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
Authors:Lin, C, Zhong, F.L, Zhou, X.L, Li, J, Zhang, J.
Deposit date:2021-10-05
Release date:2022-04-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.0227 Å)
Cite:Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate PF-07321332.
J.Virol., 96, 2022
7VTC
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BU of 7vtc by Molmil
Crystal structure of MERS main protease in complex with PF07321332
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
Authors:Lin, C, Zhong, F.L, Zhou, X.L, Zhang, J, Li, J.
Deposit date:2021-10-28
Release date:2022-03-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.53865623 Å)
Cite:Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate PF-07321332.
J.Virol., 96, 2022
8WVY
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BU of 8wvy by Molmil
Cryo-EM structure of LGR4 in complex with Norrin
Descriptor: Leucine-rich repeat-containing G-protein coupled receptor 4, Norrin
Authors:Lin, C, Chang, Z.
Deposit date:2023-10-24
Release date:2024-10-30
Method:ELECTRON MICROSCOPY (3.29 Å)
Cite:Cryo-EM structure of LGR4 in complex with Norrin
To Be Published
8WVV
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Cryo-EM structure of LGR4 in state I
Descriptor: Leucine-rich repeat-containing G-protein coupled receptor 4
Authors:Lin, C, Chang, Z.
Deposit date:2023-10-24
Release date:2024-10-30
Method:ELECTRON MICROSCOPY (3.35 Å)
Cite:Cryo-EM structure of LGR4 in state I
To Be Published
7XRY
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BU of 7xry by Molmil
Crystal structure of MERS main protease in complex with inhibitor YH-53
Descriptor: N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, ORF1a
Authors:Lin, C, Zhong, F.L, Zhou, X.L, Li, J, Zhang, J.
Deposit date:2022-05-12
Release date:2022-12-21
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor.
Viruses, 14, 2022
7YGQ
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BU of 7ygq by Molmil
Crystal structure of SARS main protease in complex with inhibitor YH-53
Descriptor: 3C-like proteinase nsp5, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Authors:Lin, C, Zhong, F.L, Zhou, X.L, Zeng, P, Zhang, J, Li, J.
Deposit date:2022-07-12
Release date:2022-12-21
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor.
Viruses, 14, 2022
7WQI
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BU of 7wqi by Molmil
Crystal structure of SARS coronavirus main protease in complex with PF07304814
Descriptor: 3C-like proteinase, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate
Authors:Lin, C, Zhong, F.L, Zhou, X.L, Zeng, P, Zhang, J, Li, J.
Deposit date:2022-01-25
Release date:2023-01-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Crystal structure of SARS coronavirus main protease in complex with PF07304814
To Be Published
2MG8
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BU of 2mg8 by Molmil
Solution structure of TFF1 Estrogen Response Element complexed with DNA Bis-intercalating Anticancer Drug XR5944 (MLN944)
Descriptor: 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM, 5'-D(*AP*GP*GP*TP*CP*AP*CP*GP*GP*TP*GP*GP*CP*CP*A)-3', 5'-D(*TP*GP*GP*CP*CP*AP*CP*CP*GP*TP*GP*AP*CP*CP*T)-3'
Authors:Lin, C.
Deposit date:2013-10-30
Release date:2014-04-23
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Solution structure of a 2:1 complex of anticancer drug XR5944 with TFF1 estrogen response element: insights into DNA recognition by a bis-intercalator.
Nucleic Acids Res., 42, 2014
8WVX
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BU of 8wvx by Molmil
Cryo-EM structure of LGR4 in complex with Norrin(dimer)
Descriptor: Leucine-rich repeat-containing G-protein coupled receptor 4, Norrin
Authors:Lin, C, Chang, Z.
Deposit date:2023-10-24
Release date:2024-10-30
Method:ELECTRON MICROSCOPY (3.32 Å)
Cite:Cryo-EM structure of LGR4 in complex with Norrin (dimer)
To Be Published
5OYG
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BU of 5oyg by Molmil
Structure of calcium-free mTMEM16A chloride channel at 4.06 A resolution
Descriptor: Anoctamin-1
Authors:Paulino, C, Kalienkova, V, Lam, K.M, Neldner, Y, Dutzler, R.
Deposit date:2017-09-08
Release date:2017-12-20
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (4.06 Å)
Cite:Activation mechanism of the calcium-activated chloride channel TMEM16A revealed by cryo-EM.
Nature, 552, 2017
4QX4
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BU of 4qx4 by Molmil
Human Aldose Reductase complexed with a ligand with a new scaffold at 1.26 A
Descriptor: (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Rechlin, C, Heine, A, Klebe, G.
Deposit date:2014-07-18
Release date:2015-04-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.259 Å)
Cite:Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold.
J.Med.Chem., 58, 2015
4QR6
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BU of 4qr6 by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-5-fluoro-phenoxy]acetic acid) at 1.05 A
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
Authors:Rechlin, C, Heine, A, Klebe, G.
Deposit date:2014-06-30
Release date:2015-08-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4RPQ
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BU of 4rpq by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure at 1.20 A (1)
Descriptor: ({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Rechlin, C, Heine, A, Klebe, G.
Deposit date:2014-10-31
Release date:2015-11-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Aldose Reductase: IDD ligands under investigation
To be Published
6HKR
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BU of 6hkr by Molmil
Human Cellular Retinoic Acid Binding Protein II (CRABPII) with bound synthetic retinoid DC271.
Descriptor: 1,2-ETHANEDIOL, 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid, Cellular retinoic acid-binding protein 2, ...
Authors:Tomlinson, C, Chisholm, D, Whiting, A, Pohl, E.
Deposit date:2018-09-07
Release date:2018-11-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Novel Fluorescence Competition Assay for Retinoic Acid Binding Proteins.
ACS Med Chem Lett, 9, 2018
3KLQ
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BU of 3klq by Molmil
Crystal Structure of the Minor Pilin FctB from Streptococcus pyogenes 90/306S
Descriptor: GLYCEROL, Putative pilus anchoring protein
Authors:Linke, C, Young, P.G, Bunker, R.D, Caradoc-Davies, T.T, Baker, E.N.
Deposit date:2009-11-08
Release date:2010-04-28
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of the minor pilin FctB reveals determinants of Group A streptococcal pilus anchoring
J.Biol.Chem., 285, 2010

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數據於2024-11-06公開中

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