4XK2
| Crystal structure of aldo-keto reductase from Polaromonas sp. JS666 | Descriptor: | Aldo/keto reductase, CHLORIDE ION, SODIUM ION | Authors: | Gasiorowska, O.A, Handing, K.B, Shabalin, I.G, Sroka, P, Hillerich, B.S, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2015-01-09 | Release date: | 2015-01-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of aldo-keto reductase from Polaromonas sp. JS666 to be published
|
|
4YML
| Crystal structure of Escherichia coli 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (3S,4R)-methylthio-DADMe-Immucillin-A | Descriptor: | (3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, PHOSPHATE ION | Authors: | Cameron, S.A, Thomas, K, Almo, S.C, Schramm, V.L. | Deposit date: | 2015-03-06 | Release date: | 2015-08-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Tight binding enantiomers of pre-clinical drug candidates. Bioorg.Med.Chem., 23, 2015
|
|
4Z0P
| Crystal structure of NADPH-dependent glyoxylate/hydroxypyruvate reductase SMc02828 (SmGhrA) from Sinorhizobium meliloti in complex with NADPH and oxalate | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, GLYCEROL, ... | Authors: | Sroka, P, Gasiorowska, O.A, Handing, K.B, Shabalin, I.G, Porebski, P.J, Hillerich, B.S, Bonanno, J, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2015-03-26 | Release date: | 2015-04-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural, Biochemical, and Evolutionary Characterizations of Glyoxylate/Hydroxypyruvate Reductases Show Their Division into Two Distinct Subfamilies. Biochemistry, 57, 2018
|
|
5BQF
| Probable 2-hydroxyacid dehydrogenase from Rhizobium etli CFN 42 in complex with NADP, HEPES and L(+)-tartaric acid | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Langner, K.M, Shabalin, I.G, Handing, K.B, Gasiorowska, O.A, Stead, M, Hillerich, B.S, Chowdhury, S, Hammonds, J, Zimmerman, M.D, Al Obaidi, N, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2015-05-29 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Probable 2-hydroxyacid dehydrogenase from Rhizobium etli CFN 42 in complex with NADP, HEPES and L-tartaric acid to be published
|
|
7TUX
| Crystal Structure of Plasmodium falciparum Hypoxanthine-Guanine-Xanthine Phosphoribosyltransferase in complex with [(3S)-4-Hydroxy-3-[({2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)amino]butyl]phosphonic acid | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Hypoxanthine-guanine-xanthine phosphoribosyltransferase, ... | Authors: | Harijan, R.K, Minnow, Y.V.T, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2022-02-03 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Inhibition and Mechanism of Plasmodium falciparum Hypoxanthine-Guanine-Xanthine Phosphoribosyltransferase. Acs Chem.Biol., 17, 2022
|
|
7TWU
| Crystal structure of human phenylethanolamine N-methyltransferase (PNMT) in complex with (2S)-2-amino-4-(((5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(4-(7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl)butyl)amino)butanoic acid and AdoHcy (SAH) | Descriptor: | 1,2-ETHANEDIOL, 5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine, CADMIUM ION, ... | Authors: | Harijan, R.K, Mahmoodi, N, Minnow, Y.V.T, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2022-02-07 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Cell-Effective Transition-State Analogue of Phenylethanolamine N -Methyltransferase. Biochemistry, 62, 2023
|
|
7TX2
| Crystal structure of human phenylethanolamine N-methyltransferase (PNMT) in complex with (2S)-2-amino-4-(((5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(4-(7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl)butyl)amino)butanoic acid | Descriptor: | 1,2-ETHANEDIOL, 5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine, Phenylethanolamine N-methyltransferase | Authors: | Harijan, R.K, Mahmoodi, N, Minnow, Y.V.T, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2022-02-07 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Cell-Effective Transition-State Analogue of Phenylethanolamine N -Methyltransferase. Biochemistry, 62, 2023
|
|
5UFJ
| Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT Compound 6 | Descriptor: | 5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B. | Deposit date: | 2017-01-04 | Release date: | 2017-02-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin. ACS Med Chem Lett, 8, 2017
|
|
5U3I
| CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT compound 31 | Descriptor: | 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B. | Deposit date: | 2016-12-02 | Release date: | 2017-02-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin. ACS Med Chem Lett, 8, 2017
|
|
1R69
| STRUCTURE OF THE AMINO-TERMINAL DOMAIN OF PHAGE 434 REPRESSOR AT 2.0 ANGSTROMS RESOLUTION | Descriptor: | REPRESSOR PROTEIN CI | Authors: | Mondragon, A, Subbiah, S, Alamo, S.C, Drottar, M, Harrison, S.C. | Deposit date: | 1988-12-08 | Release date: | 1989-10-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of the amino-terminal domain of phage 434 repressor at 2.0 A resolution. J.Mol.Biol., 205, 1989
|
|
6DZ3
| Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-(((3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl)thio)methyl)pyrrolidin-3-ol | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol, 1,2-ETHANEDIOL, ACETIC ACID, ... | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2018-07-02 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase. J. Med. Chem., 62, 2019
|
|
6DZ0
| Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((pent-4-yn-1-ylthio)methyl)pyrrolidin-3-ol | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2018-07-02 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase. J. Med. Chem., 62, 2019
|
|
6DYV
| Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((pent-4-yn-1-ylthio)methyl)pyrrolidin-3-ol | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol, 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2018-07-02 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase. J. Med. Chem., 62, 2019
|
|
6DYU
| Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((prop-2-yn-1-ylthio)methyl)pyrrolidin-3-ol | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol, 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, ... | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2018-07-02 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase. J. Med. Chem., 62, 2019
|
|
6DYY
| Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-(((3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl)thio)methyl)pyrrolidin-3-ol | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol, 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, ... | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2018-07-02 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase. J. Med. Chem., 62, 2019
|
|
6DYW
| Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-(((3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl)thio)methyl)pyrrolidin-3-ol | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol, 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, ... | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2018-07-02 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase. J. Med. Chem., 62, 2019
|
|
6DYZ
| Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((prop-2-yn-1-ylthio)methyl)pyrrolidin-3-ol | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2018-07-02 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase. J. Med. Chem., 62, 2019
|
|
6DZ2
| Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-(((3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl)thio)methyl)pyrrolidin-3-ol | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol, 1,2-ETHANEDIOL, ACETIC ACID, ... | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2018-07-02 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase. J. Med. Chem., 62, 2019
|
|
6CHK
| Crystal structure of LacI family transcriptional regulator from Lactobacillus casei, Target EFI-512911, with bound TRIS | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, SODIUM ION, ... | Authors: | Patskovsky, Y, Toro, R, Shabalin, I.G, Kowiel, M, Porebski, P.J, Minor, W, Jaskolski, M, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative, E.F.I. | Deposit date: | 2018-02-22 | Release date: | 2018-03-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Automatic recognition of ligands in electron density by machine learning. Bioinformatics, 35, 2019
|
|
4OLG
| Crystal structure of AmpC beta-lactamase in complex with covalently bound N-formyl 7-aminocephalosporanic acid | Descriptor: | (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Shoichet, B.K, Barelier, S. | Deposit date: | 2014-01-23 | Release date: | 2014-05-28 | Last modified: | 2014-06-18 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Substrate deconstruction and the nonadditivity of enzyme recognition. J.Am.Chem.Soc., 136, 2014
|
|
4OKP
| |
4OLD
| Crystal structure of AmpC beta-lactamase in complex with the product form of (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | Descriptor: | (2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Shoichet, B.K, Barelier, S. | Deposit date: | 2014-01-23 | Release date: | 2014-05-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Substrate deconstruction and the nonadditivity of enzyme recognition. J.Am.Chem.Soc., 136, 2014
|
|
7MLP
| Crystal structure of ricin A chain in complex with 5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid | Descriptor: | 1,2-ETHANEDIOL, 5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid, Ricin, ... | Authors: | Harijan, R.K, Li, X.P, Cao, B, Augeri, D, Bonanno, J.B, Almo, S.C, Tumer, N.E, Schramm, V.L. | Deposit date: | 2021-04-28 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Synthesis and Structural Characterization of Ricin Inhibitors Targeting Ribosome Binding Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 64, 2021
|
|
7MLN
| Crystal structure of ricin A chain in complex with 5-(o-tolyl)thiophene-2-carboxylic acid | Descriptor: | 5-(2-methylphenyl)thiophene-2-carboxylic acid, GLYCEROL, Ricin | Authors: | Harijan, R.K, Li, X.P, Cao, B, Augeri, D, Bonanno, J.B, Almo, S.C, Tumer, N.E, Schramm, V.L. | Deposit date: | 2021-04-28 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Synthesis and Structural Characterization of Ricin Inhibitors Targeting Ribosome Binding Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 64, 2021
|
|
7MLO
| Crystal structure of ricin A chain in complex with 5-mesitylthiophene-2-carboxylic acid | Descriptor: | 1,2-ETHANEDIOL, 5-(2,4,6-trimethylphenyl)thiophene-2-carboxylic acid, Ricin, ... | Authors: | Harijan, R.K, Li, X.P, Cao, B, Augeri, D, Bonanno, J.B, Almo, S.C, Tumer, N.E, Schramm, V.L. | Deposit date: | 2021-04-28 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Synthesis and Structural Characterization of Ricin Inhibitors Targeting Ribosome Binding Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 64, 2021
|
|