5NAJ
 
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-1]-[ProM-1]-OH | | Descriptor: | (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{R},7~{S},10~{S},13~{R})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid, (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~{S})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid, CHLORIDE ION, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-02-28 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5NCF
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-4]-OH | | Descriptor: | (1~{S},4~{S},7~{R},10~{R})-14-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-3,14-diazatricyclo[8.4.0.0^{3,7}]tetradec-8-ene-4-carboxylic acid, GLYCEROL, NITRATE ION, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-04 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5UKD
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4ZE6
 | | Endothiapepsin in complex with fragment B39 | | Descriptor: | 1,2-ETHANEDIOL, 7-aminoheptanoic acid, ACETATE ION, ... | | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | | Deposit date: | 2015-04-20 | | Release date: | 2016-05-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
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5AI3
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6RCF
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-15]-OH | | Descriptor: | 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoic acid, NITRATE ION, Protein enabled homolog | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2019-04-11 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6RCJ
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-15]-OMe | | Descriptor: | GLYCEROL, NITRATE ION, Protein enabled homolog, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2019-04-11 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4M09
 | | Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii W146Y R173Q | | Descriptor: | 1,2-ETHANEDIOL, Chlorite dismutase, IMIDAZOLE, ... | | Authors: | Gysel, K, Hagmueller, A, Djinovic-Carugo, K. | | Deposit date: | 2013-08-01 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Manipulating conserved heme cavity residues of chlorite dismutase: effect on structure, redox chemistry, and reactivity.
Biochemistry, 53, 2014
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4M08
 | | Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii W145V | | Descriptor: | 1,2-ETHANEDIOL, Chlorite dismutase, IMIDAZOLE, ... | | Authors: | Gysel, K, Hagmueller, A, Djinovic-Carugo, K. | | Deposit date: | 2013-08-01 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.799 Å) | | Cite: | Manipulating conserved heme cavity residues of chlorite dismutase: effect on structure, redox chemistry, and reactivity.
Biochemistry, 53, 2014
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2R8P
 | | Transketolase from E. coli in complex with substrate D-fructose-6-phosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol, CALCIUM ION, ... | | Authors: | Wille, G, Asztalos, P, Weiss, M.S, Tittmann, K. | | Deposit date: | 2007-09-11 | | Release date: | 2007-12-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Strain and near attack conformers in enzymic thiamin catalysis: X-ray crystallographic snapshots of bacterial transketolase in covalent complex with donor ketoses xylulose 5-phosphate and fructose 6-phosphate, and in noncovalent complex with acceptor aldose ribose 5-phosphate.
Biochemistry, 46, 2007
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4M06
 | | Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii W145F in Complex with Cyanide | | Descriptor: | 1,2-ETHANEDIOL, CYANIDE ION, Chlorite dismutase, ... | | Authors: | Hagmueller, A, Gysel, K, Djinovic-Carugo, K. | | Deposit date: | 2013-08-01 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Manipulating conserved heme cavity residues of chlorite dismutase: effect on structure, redox chemistry, and reactivity.
Biochemistry, 53, 2014
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4M07
 | | Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii W145F | | Descriptor: | 1,2-ETHANEDIOL, Chlorite dismutase, GLYCEROL, ... | | Authors: | Hagmueller, A, Gysel, K, Djinovic-Carugo, K. | | Deposit date: | 2013-08-01 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Manipulating conserved heme cavity residues of chlorite dismutase: effect on structure, redox chemistry, and reactivity.
Biochemistry, 53, 2014
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4M05
 | | Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii R173E | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Chlorite dismutase, ... | | Authors: | Gysel, K, Hagmueller, A, Djinovic-Carugo, K. | | Deposit date: | 2013-08-01 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Manipulating conserved heme cavity residues of chlorite dismutase: effect on structure, redox chemistry, and reactivity.
Biochemistry, 53, 2014
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6FNY
 | | CRYSTAL STRUCTURE OF A CHOLINE SULFATASE FROM SINORHIZOBIUM MELLILOTI | | Descriptor: | CALCIUM ION, Choline-sulfatase | | Authors: | Valkov, E, Van Loo, B, Hollfelder, F, Hyvonen, M. | | Deposit date: | 2018-02-05 | | Release date: | 2018-02-28 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structural and Mechanistic Analysis of the Choline Sulfatase from Sinorhizobium melliloti: A Class I Sulfatase Specific for an Alkyl Sulfate Ester.
J. Mol. Biol., 430, 2018
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8CK3
 | | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | | Authors: | Musil, D, Lehmannn, M, Diehl, L. | | Deposit date: | 2023-02-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
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8CK8
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8CK4
 | | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (4S)-1-(3,5-difluorophenyl)-5,5-difluoro-3-methanesulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol | | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | | Authors: | Musil, D. | | Deposit date: | 2023-02-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
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7BCW
 | | Structure of MsbA in Salipro with ADP vanadate | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-DIPHOSPHATE, ATP-dependent lipid A-core flippase, ... | | Authors: | Traore, D.A.K, Tidow, H. | | Deposit date: | 2020-12-21 | | Release date: | 2022-01-12 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Cryo-EM structure of MsbA in saposin-lipid nanoparticles (Salipro) provides insights into nucleotide coordination.
Febs J., 289, 2022
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1HF6
 | | ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN THE ORTHORHOMBIC CRYSTAL FORM IN COMPLEX WITH CELLOTRIOSE | | Descriptor: | ACETIC ACID, ENDOGLUCANASE B, GLYCEROL, ... | | Authors: | Varrot, A, Withers, S, Vasella, A, Schulein, M, Davies, G.J. | | Deposit date: | 2000-11-29 | | Release date: | 2001-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Direct Experimental Observation of the Hydrogen-Bonding Network of a Glycosidase Along its Reaction Coordinate Revealed by Atomic Resolution Analyses of Endoglucanase Cel5A
Acta Crystallogr.,Sect.D, 59, 2003
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1UKE
 | | UMP/CMP KINASE FROM SLIME MOLD | | Descriptor: | MAGNESIUM ION, P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE, URIDYLMONOPHOSPHATE/CYTIDYLMONOPHOSPHATE KINASE | | Authors: | Scheffzek, K, Kliche, W, Wiesmueller, L, Reinstein, J. | | Deposit date: | 1998-01-07 | | Release date: | 1998-04-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the complex of UMP/CMP kinase from Dictyostelium discoideum and the bisubstrate inhibitor P1-(5'-adenosyl) P5-(5'-uridyl) pentaphosphate (UP5A) and Mg2+ at 2.2 A: implications for water-mediated specificity.
Biochemistry, 35, 1996
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1QF9
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2ML8
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6HQC
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6HTY
 | | PXR in complex with P2X4 inhibitor compound 25 | | Descriptor: | (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Hillig, R.C, Puetter, V, Werner, S, Mesch, S, Laux-Biehlmann, A, Braeuer, N, Dahloef, H, Klint, J, ter Laak, A, Pook, E, Neagoe, I, Nubbemeyer, R, Schulz, S. | | Deposit date: | 2018-10-05 | | Release date: | 2019-12-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery and Characterization of the Potent and Selective P2X4 InhibitorN-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile.
J.Med.Chem., 62, 2019
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2UKD
 | | UMP/CMP KINASE FROM SLIME MOLD COMPLEXED WITH ADP, CMP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CYTIDINE-5'-MONOPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Schlichting, I, Reinstein, J. | | Deposit date: | 1997-05-20 | | Release date: | 1998-05-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structures of active conformations of UMP kinase from Dictyostelium discoideum suggest phosphoryl transfer is associative.
Biochemistry, 36, 1997
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