4QMV
 
 | | MST3 IN COMPLEX WITH PF-03814735, N-{2-[(1S,4R)-6-{[4-(CYCLOBUTYLAMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]AMINO}-1,2,3,4-TETRAHYDRO-1,4-EPIMINONAPHTHALEN-9-YL]-2-OXOETHYL}ACETAMIDE | | Descriptor: | 1,2-ETHANEDIOL, N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide, SERINE/THREONINE-PROTEIN KINASE 24 | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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7LW0
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7LV5
 | | The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and L-Histidine at the enzyme beta-site at 1.55 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, BICINE, ... | | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2021-02-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and L-Histidine at the enzyme beta-site at 1.55 Angstrom resolution
To be Published
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7LX1
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3L9R
 | | Crystal structure of bovine CD1b3 with endogenously bound ligands | | Descriptor: | (1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2S)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Girardi, E. | | Deposit date: | 2010-01-05 | | Release date: | 2010-06-16 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of bovine CD1b3 with endogenously bound ligands.
J.Immunol., 185, 2010
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7LUT
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7LVX
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2HNU
 | | Crystal Structure of a Dipeptide Complex of Bovine Neurophysin-I | | Descriptor: | Oxytocin-neurophysin 1, PHENYLALANINE, TYROSINE | | Authors: | Li, X, Lee, H, Wu, J, Breslow, E. | | Deposit date: | 2006-07-13 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Contributions of the interdomain loop, amino terminus, and subunit interface to the ligand-facilitated dimerization of neurophysin: crystal structures and mutation studies of bovine neurophysin-I.
Protein Sci., 16, 2007
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1T5E
 | | The structure of MexA | | Descriptor: | D-Glyceraldehyde, GLYCEROL, Multidrug resistance protein mexA | | Authors: | Higgins, M.K, Bokma, E, Koronakis, E, Hughes, C, Koronakis, V. | | Deposit date: | 2004-05-04 | | Release date: | 2004-05-18 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of the periplasmic component of a bacterial drug efflux pump
Proc.Natl.Acad.Sci.USA, 101, 2004
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7LV6
 | | The structure of MalL mutant enzyme S536R from Bacillus subtilis | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Hamill, C.J, Prentice, E.J, Bahl, C.D, Truebridge, I.S, Arcus, V.L. | | Deposit date: | 2021-02-24 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Urea binding to guide rational design of mutations that influence enzyme dynamics
To Be Published
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4QL1
 | | Crystal structure of human WDR5 in complex with compound OICR-9429 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide, ... | | Authors: | Dong, A, Dombrovski, L, Walker, J.R, Getlik, M, Kuznetsova, E, Smil, D, Barsyte, D, Li, F, Poda, G, Senisterra, G, Marcellus, R, Al-Awar, R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Schapira, M, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-10 | | Release date: | 2014-12-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Pharmacological targeting of the Wdr5-MLL interaction in C/EBP alpha N-terminal leukemia.
Nat.Chem.Biol., 11, 2015
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3L7A
 | | Crystal Structure of Glycogen Phosphorylase DK2 complex | | Descriptor: | 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1H)-one, Glycogen phosphorylase, muscle form | | Authors: | Tsirkone, V.G, Lamprakis, C, Hayes, J.M, Skamnaki, V, Drakou, C, Zographos, S.E, Leonidas, D.D. | | Deposit date: | 2009-12-28 | | Release date: | 2010-10-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1-(3-Deoxy-3-fluoro-beta-d-glucopyranosyl) pyrimidine derivatives as inhibitors of glycogen phosphorylase b: Kinetic, crystallographic and modelling studies.
Bioorg.Med.Chem., 18, 2010
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7LY8
 | | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the enzyme alpha-site, a single F6F molecule at the enzyme beta-site, and sodium ion at the metal coordination site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, CHLORIDE ION, ... | | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2021-03-06 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the enzyme alpha-site, a single F6F molecule at the enzyme beta-site, and sodium ion at the metal coordination site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring.
To be Published
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7QUM
 | | ATAD2 in complex with FragLite2 | | Descriptor: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-18 | | Release date: | 2023-03-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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4QMQ
 | | MST3 in complex with CP-673451 | | Descriptor: | 1,2-ETHANEDIOL, 1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.769 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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4QMY
 | | MST3 IN COMPLEX WITH STAUROSPORINE | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE 24, ... | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.883 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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4EPE
 | | Final Urease Structure for Radiation Damage Experiment at 300 K | | Descriptor: | NICKEL (II) ION, Urease subunit alpha, Urease subunit beta, ... | | Authors: | Warkentin, M, Badeau, R, Hopkins, J.B, Thorne, R.E. | | Deposit date: | 2012-04-17 | | Release date: | 2012-08-29 | | Last modified: | 2013-01-23 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Spatial distribution of radiation damage to crystalline proteins at 25-300 K.
Acta Crystallogr.,Sect.D, 68, 2012
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4QJP
 | | Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide, CITRIC ACID, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-06-04 | | Release date: | 2015-04-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Chemmedchem, 10, 2015
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3H35
 | | Structure of the uncharacterized protein ABO_0056 from the hydrocarbon-degrading marine bacterium Alcanivorax borkumensis SK2. | | Descriptor: | 1,2-ETHANEDIOL, S,R MESO-TARTARIC ACID, uncharacterized protein ABO_0056 | | Authors: | Cuff, M.E, Evdokimova, E, Kagan, O, Edwards, A, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-04-15 | | Release date: | 2009-05-12 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure of the uncharacterized protein ABO_0056 from the hydrocarbon-degrading marine bacterium Alcanivorax borkumensis SK2.
TO BE PUBLISHED
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4HPX
 | | Crystal structure of Tryptophan Synthase at 1.65 A resolution in complex with alpha aminoacrylate E(A-A) and benzimidazole in the beta site and the F9 inhibitor in the alpha site | | Descriptor: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BENZIMIDAZOLE, ... | | Authors: | Hilario, E, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L. | | Deposit date: | 2012-10-24 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Allostery and substrate channeling in the tryptophan synthase bienzyme complex: evidence for two subunit conformations and four quaternary states.
Biochemistry, 52, 2013
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2BH7
 | | Crystal structure of a SeMet derivative of AmiD at 2.2 angstroms | | Descriptor: | N-ACETYLMURAMOYL-L-ALANINE AMIDASE, SULFATE ION, ZINC ION | | Authors: | Petrella, S, Herman, R, Sauvage, E, Genereux, C, Pennartz, A, Joris, B, Charlier, P. | | Deposit date: | 2005-01-07 | | Release date: | 2006-06-22 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Specific Structural Features of the N-Acetylmuramoyl-L-Alanine Amidase Amid from Escherichia Coli and Mechanistic Implications for Enzymes of This Family.
J.Mol.Biol., 397, 2010
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2QSB
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4QML
 | | MST3 in complex with AMP-PNP | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.882 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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4QMU
 | | MST3 IN COMPLEX WITH JNJ-7706621, 4-({5-AMINO-1-[(2,6-DIFLUOROPHENYL)CARBONYL]-1H-1,2,4-TRIAZOL-3-YL}AMINO)BENZENESULFONAMIDE | | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.546 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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4EWP
 | | Crystal structure of FabH from Micrococcus luteus | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3 | | Authors: | Pereira, J.H, Goh, E.-B, Keasling, J.D, Beller, H.R, Adams, P.D. | | Deposit date: | 2012-04-27 | | Release date: | 2012-10-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Structure of FabH and factors affecting the distribution of branched fatty acids in Micrococcus luteus.
Acta Crystallogr.,Sect.D, 68, 2012
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