4CST
 
 | | Crystal structure of FimH in complex with 3'-Chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carbonitrile | | Descriptor: | 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile, PROTEIN FIMH | | Authors: | Kleeb, S, Pang, L, Mayer, K, Sigl, A, Eris, D, Preston, R.C, Zihlmann, P, Abgottspon, D, Hutter, A, Scharenberg, M, Jian, X, Navarra, G, Rabbani, S, Smiesko, M, Luedin, N, Jakob, R.P, Schwardt, O, Maier, T, Sharpe, T, Ernst, B. | | Deposit date: | 2014-03-10 | | Release date: | 2015-02-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile.
J.Med.Chem., 58, 2015
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4F9G
 | | Crystal structure of STING complex with Cyclic di-GMP. | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Transmembrane protein 173 | | Authors: | Kabaleeswaran, V, Wu, H. | | Deposit date: | 2012-05-18 | | Release date: | 2012-07-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Cyclic di-GMP Sensing via the Innate Immune Signaling Protein STING.
Mol.Cell, 46, 2012
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4FDL
 | | Crystal structure of Caspase-7 | | Descriptor: | Caspase-7 | | Authors: | Kabaleeswaran, V. | | Deposit date: | 2012-05-28 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | A class of allosteric caspase inhibitors identified by high-throughput screening.
Mol.Cell, 47, 2012
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4FEA
 | | Crystal structure of CASPASE-7 in Complex with allosteric inhibitor | | Descriptor: | Caspase-7, chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper | | Authors: | Kabaleeswaran, V. | | Deposit date: | 2012-05-29 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.79 Å) | | Cite: | A class of allosteric caspase inhibitors identified by high-throughput screening.
Mol.Cell, 47, 2012
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4F9E
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2OBT
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4IA0
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Ren, J, Chen, T, Xu, Y. | | Deposit date: | 2012-12-05 | | Release date: | 2014-01-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
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4I9Z
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T, Xu, Y. | | Deposit date: | 2012-12-05 | | Release date: | 2014-01-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
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5XLT
 | | The crystal structure of tubulin in complex with 4'-demethylepipodophyllotoxin | | Descriptor: | (5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Yu, Y, Chen, Q. | | Deposit date: | 2017-05-11 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.813 Å) | | Cite: | Structure of 4'-demethylepipodophyllotoxin in complex with tubulin provides a rationale for drug design
Biochem. Biophys. Res. Commun., 493, 2017
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6M3C
 | | hAPC-h1573 Fab complex | | Descriptor: | Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, h1573 Fab H chain, ... | | Authors: | Wang, X, Wang, D, Zhao, X, Egner, U. | | Deposit date: | 2020-03-03 | | Release date: | 2020-07-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia.
Nat Commun, 11, 2020
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6M3B
 | | hAPC-c25k23 Fab complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, ... | | Authors: | Wang, X, Li, L, Zhao, X, Egner, U. | | Deposit date: | 2020-03-03 | | Release date: | 2020-07-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia.
Nat Commun, 11, 2020
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3BY2
 | | Norwalk P polypeptide (228-523) | | Descriptor: | 58 kd capsid protein | | Authors: | Hegde, R, Bu, W. | | Deposit date: | 2008-01-15 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for the receptor binding specificity of Norwalk virus.
J.Virol., 82, 2008
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3BY1
 | | Unliganded Norvalk Virus P domain | | Descriptor: | 58 kd capsid protein | | Authors: | Hegde, R, Bu, W. | | Deposit date: | 2008-01-15 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Structural basis for the receptor binding specificity of Norwalk virus.
J.Virol., 82, 2008
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3D26
 | | Norwalk P domain A-trisaccharide complex | | Descriptor: | 58 kd capsid protein, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-beta-D-galactopyranose-(1-3)]beta-D-galactopyranose | | Authors: | Hegde, R, Bu, W. | | Deposit date: | 2008-05-07 | | Release date: | 2008-06-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for the receptor binding specificity of Norwalk virus.
J.Virol., 82, 2008
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6WNK
 | | Macrocyclic peptides TDI5575 that selectively inhibit the Mycobacterium tuberculosis proteasome | | Descriptor: | (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide, CITRIC ACID, DIMETHYLFORMAMIDE, ... | | Authors: | Hsu, H.C, Li, H. | | Deposit date: | 2020-04-22 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Macrocyclic Peptides that Selectively Inhibit the Mycobacterium tuberculosis Proteasome.
J.Med.Chem., 64, 2021
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8WET
 | | The cryo-EM structure of TdpAB complex | | Descriptor: | TdpA, TdpB | | Authors: | An, T, Tan, Q. | | Deposit date: | 2023-09-18 | | Release date: | 2025-01-22 | | Last modified: | 2025-01-29 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | A DNA phosphorothioation pathway via adenylated intermediate modulates Tdp machinery.
Nat.Chem.Biol., 2025
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8WFD
 | | The cryo-EM structure of TdpAB in complex with AMPPNP and DNA | | Descriptor: | DNA (5'-D(P*GP*CP*CP*CP*TP*TP*TP*TP*GP*CP*AP*A)-3'), DNA (5'-D(P*TP*TP*GP*CP*AP*AP*AP*AP*GP*GP*GP*C)-3'), PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | An, T, Tan, Q. | | Deposit date: | 2023-09-19 | | Release date: | 2025-01-22 | | Last modified: | 2025-01-29 | | Method: | ELECTRON MICROSCOPY (2.67 Å) | | Cite: | A DNA phosphorothioation pathway via adenylated intermediate modulates Tdp machinery.
Nat.Chem.Biol., 2025
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6CEZ
 | | Crystal Structure of Rabbit Anti-HIV-1 gp120 V2 Fab 16C2 in complex with V2 peptide ConB | | Descriptor: | HIV-1 gp120 V2 Peptide Con B, Heavy chain of Fab fragment of rabbit anti-HIV1 gp120 V2 mAb 16C2, Light chain of Fab fragment of rabbit anti-HIV1 gp120 V2 mAb 16C2 | | Authors: | Kong, X, Pan, R. | | Deposit date: | 2018-02-13 | | Release date: | 2018-09-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.399 Å) | | Cite: | Select gp120 V2 domain specific antibodies derived from HIV and SIV infection and vaccination inhibit gp120 binding to alpha 4 beta 7.
PLoS Pathog., 14, 2018
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6VHH
 | | Human Teneurin-2 and human Latrophilin-3 binary complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Adhesion G protein-coupled receptor L3, ... | | Authors: | Xie, Y, Li, J, Arac, D, Zhao, M. | | Deposit date: | 2020-01-09 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | Alternative splicing controls teneurin-latrophilin interaction and synapse specificity by a shape-shifting mechanism.
Nat Commun, 11, 2020
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6AFR
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with 5-((4-fluoro-1H-imidazol-1-yl)methyl)quinolin-8-ol | | Descriptor: | 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol, Bromodomain-containing protein 4 | | Authors: | Xing, J, Zhang, R.K, Zheng, M.Y, Luo, C, Jiang, X.R. | | Deposit date: | 2018-08-08 | | Release date: | 2018-12-12 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors
Eur J Med Chem, 163, 2018
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5L4W
 | | Crystal structure of FimH lectin domain in complex with 3-Fluoro-Heptylmannoside | | Descriptor: | Protein FimH, heptyl 3-fluoro-alpha-D-mannopyranoside | | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2016-05-26 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible
To Be Published
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5L4U
 | | Crystal structure of FimH lectin domain in complex with 2-Fluoro-Heptylmannoside | | Descriptor: | Protein FimH, heptyl 2-fluoro-alpha-D-mannopyranoside | | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2016-05-26 | | Release date: | 2017-06-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible
To Be Published
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5L4Y
 | | Crystal structure of FimH lectin domain in complex with 4-Fluoro-Heptylmannoside | | Descriptor: | Protein FimH, heptyl 4-deoxy-4-fluoro-alpha-D-mannopyranoside | | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2016-05-26 | | Release date: | 2017-06-21 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible
To Be Published
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5L4V
 | | Crystal structure of FimH lectin domain in complex with 3-Deoxy-Heptylmannoside | | Descriptor: | Protein FimH, heptyl 3-deoxy-alpha-D-mannopyranoside | | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, T. | | Deposit date: | 2016-05-26 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible
To Be Published
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5L4T
 | | Crystal structure of FimH lectin domain in complex with 2-Deoxy-Heptylmannoside | | Descriptor: | Protein FimH, heptyl 2-deoxy-alpha-D-mannopyranoside | | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2016-05-26 | | Release date: | 2017-06-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible
To Be Published
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