6GRE
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6MHB
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![BU of 6mhb by Molmil](/molmil-images/mine/6mhb) | Glutathione S-Transferase Omega 1 bound to covalent inhibitor 18 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase omega-1, N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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3ZOJ
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![BU of 3zoj by Molmil](/molmil-images/mine/3zoj) | High-resolution structure of Pichia Pastoris aquaporin Aqy1 at 0.88 A | Descriptor: | AQUAPORIN, CHLORIDE ION, octyl beta-D-glucopyranoside | Authors: | Kosinska-Eriksson, U, Fischer, G, Friemann, R, Enkavi, G, Tajkhorshid, E, Neutze, R. | Deposit date: | 2013-02-21 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (0.88 Å) | Cite: | Subangstrom Resolution X-Ray Structure Details Aquaporin-Water Interactions Science, 340, 2013
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6NML
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3EHX
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5TKT
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![BU of 5tkt by Molmil](/molmil-images/mine/5tkt) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, ... | Authors: | Sheriff, S. | Deposit date: | 2016-10-07 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker. J. Med. Chem., 60, 2017
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4EL5
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![BU of 4el5 by Molmil](/molmil-images/mine/4el5) | Crystal structure of GPb in complex with DK12 | Descriptor: | 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | Authors: | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2012-04-10 | Release date: | 2012-07-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: Synthesis, biochemical and biological assessment. Eur.J.Med.Chem., 54, 2012
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4EJ2
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![BU of 4ej2 by Molmil](/molmil-images/mine/4ej2) | Crystal structure of GPb in complex with DK10 | Descriptor: | 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | Authors: | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2012-04-06 | Release date: | 2012-07-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: Synthesis, biochemical and biological assessment. Eur.J.Med.Chem., 54, 2012
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4DZY
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![BU of 4dzy by Molmil](/molmil-images/mine/4dzy) | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(S)-2-chloro-3-phenylpropanoic acid complex with ADP | Descriptor: | (S)-2-chloro-3-phenylpropanoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | Deposit date: | 2012-03-01 | Release date: | 2013-03-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase. Proc.Natl.Acad.Sci.USA, 110, 2013
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8AJR
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8ALQ
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3ZG1
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![BU of 3zg1 by Molmil](/molmil-images/mine/3zg1) | NI-BOUND FORM OF M123A MUTANT OF CUPRIAVIDUS METALLIDURANS CH34 CNRXS | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Girard, E, Coves, J. | Deposit date: | 2012-12-13 | Release date: | 2013-10-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Metal Sensing and Signal Transduction by Cnrx from Cupriavidus Metallidurans Ch34: Role of the Only Methionine Assessed by a Functional, Spectroscopic, and Theoretical Study Metallomics, 6, 2014
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3ZLB
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4EN2
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4EKE
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![BU of 4eke by Molmil](/molmil-images/mine/4eke) | Crystal structure of GPb in complex with DK11 | Descriptor: | 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one, Glycogen phosphorylase, muscle form | Authors: | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2012-04-09 | Release date: | 2012-07-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: Synthesis, biochemical and biological assessment. Eur.J.Med.Chem., 54, 2012
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4EKY
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![BU of 4eky by Molmil](/molmil-images/mine/4eky) | Crystal structure of GPb in complex with DK15 | Descriptor: | 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | Authors: | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2012-04-10 | Release date: | 2012-07-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: Synthesis, biochemical and biological assessment. Eur.J.Med.Chem., 54, 2012
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4EMZ
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4EL0
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![BU of 4el0 by Molmil](/molmil-images/mine/4el0) | Crystal structure of GPb in complex with DK16 | Descriptor: | 3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-2(3H)-one, Glycogen phosphorylase, muscle form | Authors: | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2012-04-10 | Release date: | 2012-07-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: Synthesis, biochemical and biological assessment. Eur.J.Med.Chem., 54, 2012
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6CQA
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![BU of 6cqa by Molmil](/molmil-images/mine/6cqa) | E. coli DHFR complex with inhibitor AMPQD | Descriptor: | 7-[(3-aminophenyl)methyl]-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine, Dihydrofolate reductase, SULFATE ION | Authors: | Cao, H, Rodrigues, J, Benach, J, Wasserman, S, Morisco, L, Koss, J, Shakhnovich, E, Skolnick, J. | Deposit date: | 2018-03-14 | Release date: | 2019-01-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The crystal structure of a tetrahydrofolate-bound dihydrofolate reductase reveals the origin of slow product release. Commun Biol, 1, 2018
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5VLR
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![BU of 5vlr by Molmil](/molmil-images/mine/5vlr) | CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR | Descriptor: | 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Sack, J.S. | Deposit date: | 2017-04-26 | Release date: | 2017-06-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders. J. Med. Chem., 60, 2017
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5TKS
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![BU of 5tks by Molmil](/molmil-images/mine/5tks) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | Descriptor: | ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, 1,2-ETHANEDIOL, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2016-10-07 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker. J. Med. Chem., 60, 2017
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5TKU
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![BU of 5tku by Molmil](/molmil-images/mine/5tku) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, ... | Authors: | Sheriff, S. | Deposit date: | 2016-10-07 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker. J. Med. Chem., 60, 2017
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7JGT
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![BU of 7jgt by Molmil](/molmil-images/mine/7jgt) | Crystal Structure of FN3tt | Descriptor: | Fibronectin type-III domain-containing protein | Authors: | Luo, J, Malia, T.J. | Deposit date: | 2020-07-19 | Release date: | 2021-07-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Surface salt bridges contribute to the extreme thermal stability of an FN3-like domain from a thermophilic bacterium. Proteins, 90, 2022
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7JGU
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![BU of 7jgu by Molmil](/molmil-images/mine/7jgu) | Structure of FN3tt mut | Descriptor: | Fibronectin type-III domain-containing protein, PENTAETHYLENE GLYCOL | Authors: | Luo, J, Boucher, L.E. | Deposit date: | 2020-07-19 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Surface salt bridges contribute to the extreme thermal stability of an FN3-like domain from a thermophilic bacterium. Proteins, 90, 2022
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5TT6
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![BU of 5tt6 by Molmil](/molmil-images/mine/5tt6) | T4 RNA Ligase 1 (K99M) | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, T4 RNA ligase 1 | Authors: | Goldgur, Y, Unciuleac, M.-C, Shuman, S.H. | Deposit date: | 2016-11-01 | Release date: | 2017-03-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.187 Å) | Cite: | Two-metal versus one-metal mechanisms of lysine adenylylation by ATP-dependent and NAD(+)-dependent polynucleotide ligases. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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