6IWI
 
 | | Crystal structure of PDE5A in complex with a novel inhibitor | | Descriptor: | MAGNESIUM ION, N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide, ZINC ION, ... | | Authors: | Zhang, X.L, Xu, Y.C. | | Deposit date: | 2018-12-05 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.155 Å) | | Cite: | Pharmacokinetics-Driven Optimization of 4(3 H)-Pyrimidinones as Phosphodiesterase Type 5 Inhibitors Leading to TPN171, a Clinical Candidate for the Treatment of Pulmonary Arterial Hypertension.
J.Med.Chem., 62, 2019
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8SBD
 | | Cryo-EM structure of insulin amyloid-like fibril that is composed of two antiparallel protofilaments | | Descriptor: | Insulin A chain, Insulin B chain | | Authors: | Wang, L.W, Hall, C, Uchikawa, E, Chen, D.L, Choi, E, Zhang, X.W, Bai, X.C. | | Deposit date: | 2023-04-03 | | Release date: | 2023-08-30 | | Last modified: | 2023-09-27 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis of insulin fibrillation.
Sci Adv, 9, 2023
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8K4H
 | | Crystal structure of PDE4D complexed with benzbromarone | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-18 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8K4C
 | | Crystal structure of PDE4D complexed with ethaverine hydrochloride | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-17 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8K71
 | | Factor-inhibiting hypoxia-inducible factor in complex with Zn(II) and 2-(3-hydroxy-2-((2-((naphthalen-2-ylmethyl)sulfonyl)acetyl)imino)-2,3-dihydrothiazol-4-yl)acetic acid | | Descriptor: | 2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid, GLYCEROL, Hypoxia-inducible factor 1-alpha inhibitor, ... | | Authors: | Nakashima, Y, Corner, T.P, Teo, R.Z.R, Brewitz, L, Schofield, C.J. | | Deposit date: | 2023-07-26 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structure-guided optimisation of N -hydroxythiazole-derived inhibitors of factor inhibiting hypoxia-inducible factor-alpha.
Chem Sci, 14, 2023
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8F6H
 | | Cryo-EM structure of a Zinc-loaded asymmetrical TMD D70A mutant of the YiiP-Fab complex | | Descriptor: | Cadmium and zinc efflux pump FieF, Fab2r heavy chain, Fab2r light chain, ... | | Authors: | Lopez-Redondo, M.L, Hussein, A.K, Stokes, D.L. | | Deposit date: | 2022-11-16 | | Release date: | 2023-02-08 | | Last modified: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Energy coupling and stoichiometry of Zn 2+ /H + antiport by the prokaryotic cation diffusion facilitator YiiP.
Elife, 12, 2023
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8K72
 | | Factor-inhibiting hypoxia-inducible factor in complex with Zn(II) and 2-(3-hydroxy-2-((3-(phenylsulfonamido)propanoyl)imino)-2,3-dihydrothiazol-4-yl)acetic acid | | Descriptor: | 2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid, GLYCEROL, Hypoxia-inducible factor 1-alpha inhibitor, ... | | Authors: | Nakashima, Y, Corner, T.P, Teo, R.Z.R, Brewitz, L, Schofield, C.J. | | Deposit date: | 2023-07-26 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-guided optimisation of N -hydroxythiazole-derived inhibitors of factor inhibiting hypoxia-inducible factor-alpha.
Chem Sci, 14, 2023
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8K73
 | | Factor-inhibiting hypoxia-inducible factor in complex with Zn(II) and 2-(3-hydroxy-2-((1-(phenylsulfonyl)pyrrolidine-3-carbonyl)imino)-2,3-dihydrothiazol-4-yl)acetic acid | | Descriptor: | 2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid, GLYCEROL, Hypoxia-inducible factor 1-alpha inhibitor, ... | | Authors: | Nakashima, Y, Corner, T.P, Teo, R.Z.R, Brewitz, L, Schofield, C.J. | | Deposit date: | 2023-07-26 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structure-guided optimisation of N -hydroxythiazole-derived inhibitors of factor inhibiting hypoxia-inducible factor-alpha.
Chem Sci, 14, 2023
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3W95
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8F6E
 | | Cryo-EM structure of a Zinc-loaded wild-type YiiP-Fab complex | | Descriptor: | Cadmium and zinc efflux pump FieF, Fab heavy chain, Fab light chain, ... | | Authors: | Lopez-Redondo, M.L, Hussein, A.K, Stokes, D.L. | | Deposit date: | 2022-11-16 | | Release date: | 2023-02-08 | | Last modified: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Energy coupling and stoichiometry of Zn 2+ /H + antiport by the prokaryotic cation diffusion facilitator YiiP.
Elife, 12, 2023
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8F6K
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8F6F
 | | Cryo-EM structure of a Zinc-loaded D51A mutant of the YiiP-Fab complex | | Descriptor: | Cadmium and zinc efflux pump FieF, Fab2r heavy chain, Fab2r light chain, ... | | Authors: | Lopez-Redondo, M.L, Hussein, A.K, Stokes, D.L. | | Deposit date: | 2022-11-16 | | Release date: | 2023-02-08 | | Last modified: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Energy coupling and stoichiometry of Zn 2+ /H + antiport by the prokaryotic cation diffusion facilitator YiiP.
Elife, 12, 2023
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8F6J
 | | Cryo-EM structure of a Zinc-loaded D287A mutant of the YiiP-Fab complex | | Descriptor: | Cadmium and zinc efflux pump FieF, Fab2r heavy chain, Fab2r light chain, ... | | Authors: | Lopez-Redondo, M.L, Hussein, A.K, Stokes, D.L. | | Deposit date: | 2022-11-16 | | Release date: | 2023-02-08 | | Last modified: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Energy coupling and stoichiometry of Zn 2+ /H + antiport by the prokaryotic cation diffusion facilitator YiiP.
Elife, 12, 2023
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8F6I
 | | Cryo-EM structure of a Zinc-loaded symmetrical D70A mutant of the YiiP-Fab complex | | Descriptor: | Cadmium and zinc efflux pump FieF, Fab2r heavy chain, Fab2r light chain, ... | | Authors: | Lopez-Redondo, M.L, Hussein, A.K, Stokes, D.L. | | Deposit date: | 2022-11-16 | | Release date: | 2023-02-08 | | Last modified: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (4.03 Å) | | Cite: | Energy coupling and stoichiometry of Zn 2+ /H + antiport by the prokaryotic cation diffusion facilitator YiiP.
Elife, 12, 2023
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2HNB
 | | Solution Structure of a bacterial holo-flavodoxin | | Descriptor: | Protein mioC | | Authors: | Hu, Y, Jin, C. | | Deposit date: | 2006-07-12 | | Release date: | 2006-09-19 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structures and backbone dynamics of a flavodoxin MioC from Escherichia coli in both Apo- and Holo-forms: implications for cofactor binding and electron transfer
J.Biol.Chem., 281, 2006
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6JM5
 | | Crystal structure of TBC1D23 C terminal domain | | Descriptor: | SODIUM ION, TBC1 domain family member 23 | | Authors: | Sun, Q, Huang, W. | | Deposit date: | 2019-03-07 | | Release date: | 2019-10-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and functional studies of TBC1D23 C-terminal domain provide a link between endosomal trafficking and PCH.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6NW9
 | | CRYSTAL STRUCTURE OF A TAILSPIKE PROTEIN 3 (TSP3, ORF212) FROM ESCHERICHIA COLI O157:H7 BACTERIOPHAGE CBA120 | | Descriptor: | 1,2-ETHANEDIOL, CARBONATE ION, CHLORIDE ION, ... | | Authors: | Greenfield, J.Y, Herzberg, O. | | Deposit date: | 2019-02-06 | | Release date: | 2019-06-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure and tailspike glycosidase machinery of ORF212 from E. coli O157:H7 phage CBA120 (TSP3).
Sci Rep, 9, 2019
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5D7C
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea, DNA gyrase subunit B, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-13 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
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1JRU
 | | NMR STRUCTURE OF THE UBX DOMAIN FROM P47 (ENERGY MINIMISED AVERAGE) | | Descriptor: | p47 protein | | Authors: | Yuan, X.M, Shaw, A, Zhang, X.D, Kondo, H, Lally, J, Freemont, P.S, Matthews, S.J. | | Deposit date: | 2001-08-15 | | Release date: | 2001-08-17 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure and interaction surface of the C-terminal domain from p47: a major p97-cofactor involved in SNARE disassembly.
J.Mol.Biol., 311, 2001
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6KYF
 | | Crystal structure of an anti-CRISPR protein | | Descriptor: | AcrF11, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Niu, Y, Wang, H, Zhang, Y, Feng, Y. | | Deposit date: | 2019-09-18 | | Release date: | 2020-09-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | A Type I-F Anti-CRISPR Protein Inhibits the CRISPR-Cas Surveillance Complex by ADP-Ribosylation.
Mol.Cell, 80, 2020
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8IL3
 | | Cryo-EM structure of CD38 in complex with FTL004 | | Descriptor: | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, Heavy chain, Light chain | | Authors: | Yang, J, Wang, Y, Zhang, G. | | Deposit date: | 2023-03-01 | | Release date: | 2023-03-29 | | Method: | ELECTRON MICROSCOPY (3.86 Å) | | Cite: | FTL004, an anti-CD38 mAb with negligible RBC binding and enhanced pro-apoptotic activity, is a novel candidate for treatments of multiple myeloma and non-Hodgkin lymphoma.
J Hematol Oncol, 15, 2022
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2FL3
 | | Binary Complex of Restriction Endonuclease HinP1I with Cognate DNA | | Descriptor: | 5'-D(*CP*CP*AP*GP*CP*GP*CP*TP*GP*G)-3', R.HinP1I Restriction Endonuclease | | Authors: | Horton, J.R. | | Deposit date: | 2006-01-05 | | Release date: | 2006-02-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | DNA nicking by HinP1I endonuclease: bending, base flipping and minor groove expansion.
Nucleic Acids Res., 34, 2006
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5D6Q
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea, DNA gyrase subunit B, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-12 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
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8P9I
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB462 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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8P9K
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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