4JAW
 
 | | Crystal Structure of Lacto-N-Biosidase from Bifidobacterium bifidum complexed with LNB-thiazoline | | Descriptor: | 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, Lacto-N-biosidase, SULFATE ION, ... | | Authors: | Ito, T, Katayama, T, Stubbs, K.A, Fushinobu, S. | | Deposit date: | 2013-02-19 | | Release date: | 2013-03-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of a glycoside hydrolase family 20 lacto-N-biosidase from Bifidobacterium bifidum
J.Biol.Chem., 288, 2013
|
|
4FAT
 | | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | | Descriptor: | 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Maclean, J.K.F, Kazemier, B. | | Deposit date: | 2012-05-22 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Functional analysis of a novel positive allosteric modulator of AMPA receptors derived from a structure-based drug design strategy.
Neuropharmacology, 64, 2013
|
|
3NLI
 | | Structure of endothelial nitric oxide synthase N368D mutant heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
|
|
3NLX
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-fluorophenyl)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
|
|
4RVX
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL079 | | Descriptor: | (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide, HIV-1 Protease | | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2014-11-28 | | Release date: | 2016-05-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.955 Å) | | Cite: | Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1.
To be Published
|
|
3EUB
 | | Crystal Structure of Desulfo-Xanthine Oxidase with Xanthine | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, HYDROXY(DIOXO)MOLYBDENUM, ... | | Authors: | Pauff, J.M, Cao, H, Hille, R. | | Deposit date: | 2008-10-09 | | Release date: | 2009-01-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Substrate Orientation and Catalysis at the Molybdenum Site in Xanthine Oxidase: CRYSTAL STRUCTURES IN COMPLEX WITH XANTHINE AND LUMAZINE.
J.Biol.Chem., 284, 2009
|
|
4F9Z
 | | Crystal Structure of human ERp27 | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ACETATE ION, ... | | Authors: | Kober, F.X, Koelmel, W, Kuper, J, Schindelin, H. | | Deposit date: | 2012-05-21 | | Release date: | 2012-12-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Crystal Structure of the Protein-Disulfide Isomerase Family Member ERp27 Provides Insights into Its Substrate Binding Capabilities.
J.Biol.Chem., 288, 2013
|
|
3NLE
 | | Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Ji, H, Delker, S.L, Li, H, Martasek, P, Roman, L, Poulos, T.L, Silverman, R.B. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
|
|
3ETR
 | | Crystal structure of xanthine oxidase in complex with lumazine | | Descriptor: | CALCIUM ION, DIOXOTHIOMOLYBDENUM(VI) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Pauff, J.M, Cao, H, Hille, R. | | Deposit date: | 2008-10-08 | | Release date: | 2009-01-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Substrate Orientation and Catalysis at the Molybdenum Site in Xanthine Oxidase: CRYSTAL STRUCTURES IN COMPLEX WITH XANTHINE AND LUMAZINE.
J.Biol.Chem., 284, 2009
|
|
3TYO
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((furan-2-ylmethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-09-26 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.927 Å) | | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 20, 2012
|
|
4MUB
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/Oxamniquine Complex | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase, {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol | | Authors: | Valentim, C.L.L, Cioli, D, Chevalier, F.D, Cao, X, Taylor, A.B, Holloway, S.P, Pica-Mattoccia, L, Guidi, A, Basso, A, Tsai, I.J, Berriman, M, Carvalho-Queiroz, C, Almeida, M, Aguilar, H, Frantz, D.E, Hart, P.J, Anderson, T.J.C, LoVerde, P.T. | | Deposit date: | 2013-09-21 | | Release date: | 2013-12-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Genetic and molecular basis of drug resistance and species-specific drug action in schistosome parasites.
Science, 342, 2013
|
|
4QMX
 | | MST3 in complex with SARACATINIB | | Descriptor: | N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE, 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: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.882 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
|
|
4QNV
 | | Crystal structure of Cx-SAM bound CmoB from E. coli in P6122 | | Descriptor: | (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)sulfonio] -2-ammoniobutanoate, PHOSPHATE ION, tRNA (mo5U34)-methyltransferase | | Authors: | Kim, J, Toro, R, Bhosle, R, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2014-06-18 | | Release date: | 2014-09-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Determinants of the CmoB carboxymethyl transferase utilized for selective tRNA wobble modification.
Nucleic Acids Res., 43, 2015
|
|
3U6A
 | | Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors | | Descriptor: | Beta-secretase 1, N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide, SULFATE ION | | Authors: | Spurlino, J.C, Alexander, R.S. | | Deposit date: | 2011-10-12 | | Release date: | 2011-11-09 | | Last modified: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
3TK5
 | | Factor Xa in complex with D102-4380 | | Descriptor: | 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid, CALCIUM ION, Factor X heavy chain, ... | | Authors: | Suzuki, M, Mochizuki, A, Nagata, T, Takano, H, Kanno, H, Kishida, M, Ohta, T. | | Deposit date: | 2011-08-25 | | Release date: | 2012-08-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Zwitter ionic potent durable orally active Factor Xa inhibitor.
To be Published
|
|
3EWC
 | | Crystal Structure of adenosine deaminase from Plasmodial vivax in complex with MT-coformycin | | Descriptor: | (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol, Adenosine deaminase, ZINC ION | | Authors: | Schramm, V.L, Almo, S.C, Cassera, M.B, Ho, M.C. | | Deposit date: | 2008-10-14 | | Release date: | 2009-09-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structural and metabolic specificity of methylthiocoformycin for malarial adenosine deaminases.
Biochemistry, 48, 2009
|
|
3N8K
 | | Type II dehydroquinase from Mycobacterium tuberculosis complexed with citrazinic acid | | Descriptor: | 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid, 3-dehydroquinate dehydratase, CHLORIDE ION | | Authors: | Snee, W.C, Palaninathan, S.K, Sacchettini, J.C, Dias, M.V.B, Bromfield, K.M, Payne, R, Ciulli, A, Howard, N.I, Abell, C, Blundell, T.L, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2010-05-28 | | Release date: | 2010-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
|
|
3PLZ
 | | Human LRH1 LBD bound to GR470 | | Descriptor: | (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine, 1,2-ETHANEDIOL, FTZ-F1 related protein, ... | | Authors: | Williams, S.P, Xu, R, Zuercher, W.J. | | Deposit date: | 2010-11-15 | | Release date: | 2011-03-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Small Molecule Agonists of the Orphan Nuclear Receptors Steroidogenic Factor-1 (SF-1, NR5A1) and Liver Receptor Homologue-1 (LRH-1, NR5A2).
J.Med.Chem., 54, 2011
|
|
3Q3K
 | | Factor Xa in complex with a phenylenediamine derivative | | Descriptor: | Activated factor Xa heavy chain, CALCIUM ION, Factor X light chain, ... | | Authors: | Suzuki, M, Imai, E. | | Deposit date: | 2010-12-22 | | Release date: | 2011-12-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis and SAR of novel ethylenediamine and phenylenediamine derivatives as factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
3RQK
 | | Structure of the neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine and its isomer | | Descriptor: | 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2011-04-28 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 21, 2013
|
|
3PZ3
 | | Crystal structure of RabGGTase(DELTA LRR; DELTA IG) in Complex with BMS-analogue 14 | | Descriptor: | 4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate, CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, ... | | Authors: | Guo, Z, Bon, R.S, Stigter, E.A, Waldmann, H, Alexandrov, K, Blankenfeldt, W, Goody, R.S. | | Deposit date: | 2010-12-14 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Development of Selective RabGGTase Inhibitors.
Angew.Chem.Int.Ed.Engl., 50, 2011
|
|
4TTV
 | | Crystal structure of human ThrRS complexing with a bioengineered macrolide BC194 | | Descriptor: | (1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid, Threonine--tRNA ligase, cytoplasmic, ... | | Authors: | Fang, P, Guo, M. | | Deposit date: | 2014-06-23 | | Release date: | 2015-09-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Aminoacyl-tRNA synthetase dependent angiogenesis revealed by a bioengineered macrolide inhibitor.
Sci Rep, 5, 2015
|
|
3HBQ
 | | Structure of recombinant Chicken Liver Sulfite Oxidase mutant Cys 185 Ala | | Descriptor: | GLYCEROL, HYDROXY(DIOXO)MOLYBDENUM, PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER, ... | | Authors: | Qiu, J.A. | | Deposit date: | 2009-05-04 | | Release date: | 2010-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The structures of the C185S and C185A mutants of sulfite oxidase reveal rearrangement of the active site.
Biochemistry, 49, 2010
|
|
3HC2
 | | Crystal Structure of chicken sulfite oxidase mutant Tyr 322 Phe | | Descriptor: | MOLYBDENUM ATOM, PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER, sulfite oxidase | | Authors: | Qiu, J.A. | | Deposit date: | 2009-05-05 | | Release date: | 2010-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure function studies in sulfite oxidase with altered active sites
To be Published
|
|
3PGQ
 | | Crystal Structure of the Carboxyltransferase Domain of S. cerevisiae Acetyl CoA Carboxylase in Complex with Pinoxaden | | Descriptor: | 8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione, Acetyl-CoA carboxylase | | Authors: | Tong, L, Yu, L.P.C, Kim, Y.S. | | Deposit date: | 2010-11-02 | | Release date: | 2010-12-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Mechanism for the inhibition of the carboxyltransferase domain of acetyl-coenzyme A carboxylase by pinoxaden.
Proc.Natl.Acad.Sci.USA, 107, 2010
|
|
