8Q12
 
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-146.2) | | Descriptor: | (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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8Q13
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-amino-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-168) | | Descriptor: | (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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8Q0W
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((allyl(methyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-086) | | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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8Q14
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-171) | | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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8Q0X
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(propyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-087) | | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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8Q10
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-(hydroxymethyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-125) | | Descriptor: | (3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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1AN5
 | | E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH CB3717 | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, PHOSPHATE ION, THYMIDYLATE SYNTHASE | | Authors: | Stout, T.J, Sage, C.R, Stroud, R.M. | | Deposit date: | 1997-06-26 | | Release date: | 1998-07-01 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The additivity of substrate fragments in enzyme-ligand binding.
Structure, 6, 1998
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8Q0V
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-073) | | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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6C3M
 | | Wild type structure of SiRHP | | Descriptor: | IRON/SULFUR CLUSTER, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Stroupe, M.E. | | Deposit date: | 2018-01-10 | | Release date: | 2018-06-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The role of extended Fe4S4cluster ligands in mediating sulfite reductase hemoprotein activity.
Biochim. Biophys. Acta, 1866, 2018
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2HLR
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5II1
 | | Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 1-methylisochromeno[3,4-c]pyrazol-5(3H)-one | | Descriptor: | 1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Myrianthopoulos, V, Mikros, E, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-03-01 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
J.Med.Chem., 59, 2016
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1XJ2
 | | CO-bound structure of bjFixLH | | Descriptor: | CARBON MONOXIDE, PROTOPORPHYRIN IX CONTAINING FE, Sensor protein fixL | | Authors: | Key, J, Moffat, K. | | Deposit date: | 2004-09-22 | | Release date: | 2005-03-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of Deoxy and CO-Bound bjFixLH Reveal Details of Ligand Recognition and Signaling
Biochemistry, 44, 2005
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1XZ7
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1BID
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3D5U
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1Y5K
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4ORY
 | | Three-dimensional structure of the C65A-K59A double mutant of Human lipocalin-type Prostaglandin D Synthase holo, second crystal form | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, Prostaglandin-H2 D-isomerase | | Authors: | Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L. | | Deposit date: | 2014-02-12 | | Release date: | 2014-08-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase.
Acta Crystallogr.,Sect.D, 70, 2014
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1Y8W
 | | T-To-T(High) quaternary transitions in human hemoglobin: alphaR92A oxy (2mM IHP, 20% PEG) (10 test sets) | | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... | | Authors: | Kavanaugh, J.S, Rogers, P.H, Arnone, A. | | Deposit date: | 2004-12-13 | | Release date: | 2005-01-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
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1AOB
 | | E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH DDURD | | Descriptor: | 2'-5'DIDEOXYURIDINE, FORMIC ACID, PHOSPHATE ION, ... | | Authors: | Stout, T.J, Sage, C.R, Stroud, R.M. | | Deposit date: | 1997-06-30 | | Release date: | 1998-07-01 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The additivity of substrate fragments in enzyme-ligand binding.
Structure, 6, 1998
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1Y09
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1BDU
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4PKV
 | | Anthrax toxin lethal factor with bound small molecule inhibitor 16 | | Descriptor: | Lethal factor, N~2~-[4-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide, ZINC ION | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2014-05-15 | | Release date: | 2014-11-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.
Acta Crystallogr.,Sect.D, 70, 2014
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4PKQ
 | | Anthrax toxin lethal factor with bound zinc | | Descriptor: | 1,2-ETHANEDIOL, Lethal factor, TRIETHYLENE GLYCOL, ... | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2014-05-15 | | Release date: | 2014-11-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.
Acta Crystallogr.,Sect.D, 70, 2014
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4PKT
 | | Anthrax toxin lethal factor with bound small molecule inhibitor 13 | | Descriptor: | Lethal factor, N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide, ZINC ION | | Authors: | Maize, K.M, De la Mora, T, Finzel, B.C. | | Deposit date: | 2014-05-15 | | Release date: | 2014-11-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.
Acta Crystallogr.,Sect.D, 70, 2014
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4QBY
 | | yCP in complex with BOC-ALA-ALA-ALA-CHO | | Descriptor: | BOC-ALA-ALA-ALA-CHO, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | | Authors: | Arciniega, M, Beck, P, Lange, O, Groll, M, Huber, R. | | Deposit date: | 2014-05-09 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Differential global structural changes in the core particle of yeast and mouse proteasome induced by ligand binding.
Proc.Natl.Acad.Sci.USA, 111, 2014
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