7CQV
 
 | | Complex of TRP_CBS1 and Calmodulin_Nlobe | | Descriptor: | AT15141p, CALCIUM ION, Transient receptor potential protein | | Authors: | Shen, Z.S. | | Deposit date: | 2020-08-11 | | Release date: | 2021-06-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Calmodulin binds to Drosophila TRP with an unexpected mode.
Structure, 29, 2021
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8UTL
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8UO7
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6YVC
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7CNN
 | | vinorelbine in complex with tubulin | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Wang, Y.X, Wu, C.Y. | | Deposit date: | 2020-08-02 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The high-resolution X-ray structure of vinca-domain inhibitors of microtubules provides a rational approach for drug design.
Febs Lett., 595, 2021
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7CNO
 | | Phomopsin A in complex with tubulin | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Wu, C.Y, Wang, Y.X. | | Deposit date: | 2020-08-02 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The high-resolution X-ray structure of vinca-domain inhibitors of microtubules provides a rational approach for drug design.
Febs Lett., 595, 2021
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7CNM
 | | YDX in complex with tubulin | | Descriptor: | (2~{S},4~{S})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-4-methyl-3-[[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-cyclohexyl-2-methyl-pentanoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Wang, Y.X, Wu, C.Y. | | Deposit date: | 2020-08-02 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | The high-resolution X-ray structure of vinca-domain inhibitors of microtubules provides a rational approach for drug design.
Febs Lett., 595, 2021
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3B2R
 | | Crystal Structure of PDE5A1 catalytic domain in complex with Vardenafil | | Descriptor: | 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE, cGMP-specific 3',5'-cyclic phosphodiesterase | | Authors: | Huanchen, W, Mengchun, Y, Howard, R, Sharron, H.F, Hengming, K. | | Deposit date: | 2007-10-19 | | Release date: | 2008-05-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Conformational variations of both phosphodiesterase-5 and inhibitors provide the structural basis for the physiological effects of vardenafil and sildenafil.
Mol.Pharmacol., 73, 2008
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4FGX
 | | Crystal structure of bace1 with novel inhibitor | | Descriptor: | Beta-secretase 1, DI(HYDROXYETHYL)ETHER, Inhibitor (2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-oic acid, ... | | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | | Deposit date: | 2012-06-05 | | Release date: | 2013-01-16 | | Last modified: | 2021-09-15 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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3V36
 | | Aldose reductase complexed with glceraldehyde | | Descriptor: | Aldose reductase, D-Glyceraldehyde, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Zheng, X, Zhang, L, Chen, Y, Luo, H, Hu, X. | | Deposit date: | 2011-12-13 | | Release date: | 2012-08-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Partial inhibition of aldose reductase by nitazoxanide and its molecular basis.
Chemmedchem, 7, 2012
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4OEW
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | | Deposit date: | 2014-01-14 | | Release date: | 2015-04-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
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7RED
 | | Holo Hemophilin from A. baumannii | | Descriptor: | Hemophilin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Bateman, T.J, Shah, M, Moraes, T.F. | | Deposit date: | 2021-07-12 | | Release date: | 2021-11-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | A Slam-dependent hemophore contributes to heme acquisition in the bacterial pathogen Acinetobacter baumannii.
Nat Commun, 12, 2021
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7RE4
 | | Apo Hemophilin from A. baumannii | | Descriptor: | Hemophilin | | Authors: | Bateman, T.J, Shah, M, Moraes, T.F. | | Deposit date: | 2021-07-12 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | A Slam-dependent hemophore contributes to heme acquisition in the bacterial pathogen Acinetobacter baumannii.
Nat Commun, 12, 2021
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7REA
 | | Apo Hemophilin from A. baumannii | | Descriptor: | Hemophilin | | Authors: | Bateman, T.J, Shah, M, Moraes, T.F. | | Deposit date: | 2021-07-12 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | A Slam-dependent hemophore contributes to heme acquisition in the bacterial pathogen Acinetobacter baumannii.
Nat Commun, 12, 2021
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4OI6
 | | Crystal structure analysis of nickel-bound form SCO4226 from Streptomyces coelicolor A3(2) | | Descriptor: | CITRIC ACID, NICKEL (II) ION, Nickel responsive protein | | Authors: | Lu, M, Jiang, Y.L, Wang, S, Cheng, W, Zhang, R.G, Virolle, M.J, Chen, Y, Zhou, C.Z. | | Deposit date: | 2014-01-18 | | Release date: | 2014-09-10 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Streptomyces coelicolor SCO4226 Is a Nickel Binding Protein.
Plos One, 9, 2014
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8DI5
 | | Cryo-EM structure of SARS-CoV-2 Beta (B.1.351) spike protein in complex with VH domain F6 (focused refinement of RBD and VH F6) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, VH F6 | | Authors: | Zhu, X, Saville, J.W, Mannar, D, Berezuk, A.M, Subramaniam, S. | | Deposit date: | 2022-06-28 | | Release date: | 2022-08-24 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Potent and broad neutralization of SARS-CoV-2 variants of concern (VOCs) including omicron sub-lineages BA.1 and BA.2 by biparatopic human VH domains.
Iscience, 25, 2022
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6DF1
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6DF2
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6KYB
 | | Crystal structure of Atg18 from Saccharomyces cerevisiae | | Descriptor: | Autophagy-related protein 18 | | Authors: | Tang, D, Lei, Y, Liao, G, Chen, Q, Xu, L, Lu, K, Qi, S. | | Deposit date: | 2019-09-17 | | Release date: | 2020-09-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The crystal structure of Atg18 reveals a new binding site for Atg2 in Saccharomyces cerevisiae.
Cell.Mol.Life Sci., 78, 2021
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4O07
 | | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | | Descriptor: | 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Ernst, J.T. | | Deposit date: | 2013-12-13 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
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8ECZ
 | | Bovine Fab 4C1 | | Descriptor: | 4C1 Fab heavy chain, 4C1 Fab light chain, PHOSPHATE ION | | Authors: | Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2022-09-02 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | The smallest functional antibody fragment: Ultralong CDR H3 antibody knob regions potently neutralize SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EDF
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8ECQ
 | | Bovine Fab 2G3 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2G3 Fab Heavy chain, 2G3 Fab Light chain, ... | | Authors: | Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2022-09-02 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The smallest functional antibody fragment: Ultralong CDR H3 antibody knob regions potently neutralize SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8ECV
 | | Bovine Fab 2F12 | | Descriptor: | 2F12 Fab Heavy chain, 2F12 Fab Light chain | | Authors: | Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2022-09-02 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | The smallest functional antibody fragment: Ultralong CDR H3 antibody knob regions potently neutralize SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8ED1
 | | Bovine Fab 5C1 | | Descriptor: | 5C1 Fab heavy chain, 5C1 Fab light chain, GLYCEROL, ... | | Authors: | Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2022-09-02 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | The smallest functional antibody fragment: Ultralong CDR H3 antibody knob regions potently neutralize SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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