8ALV
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![BU of 8alv by Molmil](/molmil-images/mine/8alv) | Small molecular stabilizer for ERalpha and 14-3-3 (1076403) | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-[1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | Deposit date: | 2022-08-01 | Release date: | 2023-09-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments. J.Am.Chem.Soc., 145, 2023
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8AI0
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![BU of 8ai0 by Molmil](/molmil-images/mine/8ai0) | Small molecular stabilizer for ERalpha and 14-3-3sigma (1080268) | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | Deposit date: | 2022-07-25 | Release date: | 2023-09-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments. J.Am.Chem.Soc., 145, 2023
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8ARX
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![BU of 8arx by Molmil](/molmil-images/mine/8arx) | Small molecular stabilizer for ERalpha and 14-3-3sigma (1074378) | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | Deposit date: | 2022-08-17 | Release date: | 2023-09-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments. J.Am.Chem.Soc., 145, 2023
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3AA4
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![BU of 3aa4 by Molmil](/molmil-images/mine/3aa4) | A52V E.coli RNase HI | Descriptor: | Ribonuclease HI | Authors: | Takano, K. | Deposit date: | 2009-11-11 | Release date: | 2010-10-06 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Protein core adaptability: crystal structures of the cavity-filling variants of Escherichia coli RNase HI Protein Pept.Lett., 17, 2010
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3AA2
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![BU of 3aa2 by Molmil](/molmil-images/mine/3aa2) | A52I E. coli RNase HI | Descriptor: | Ribonuclease HI | Authors: | Takano, K. | Deposit date: | 2009-11-11 | Release date: | 2010-10-06 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Protein core adaptability: crystal structures of the cavity-filling variants of Escherichia coli RNase HI Protein Pept.Lett., 17, 2010
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3AA5
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![BU of 3aa5 by Molmil](/molmil-images/mine/3aa5) | A52F E.coli RNase HI | Descriptor: | Ribonuclease HI | Authors: | Takano, K. | Deposit date: | 2009-11-11 | Release date: | 2010-10-06 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Protein core adaptability: crystal structures of the cavity-filling variants of Escherichia coli RNase HI Protein Pept.Lett., 17, 2010
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3AA3
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![BU of 3aa3 by Molmil](/molmil-images/mine/3aa3) | A52L E. coli RNase HI | Descriptor: | Ribonuclease HI | Authors: | Takano, K. | Deposit date: | 2009-11-11 | Release date: | 2010-10-06 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Protein core adaptability: crystal structures of the cavity-filling variants of Escherichia coli RNase HI Protein Pept.Lett., 17, 2010
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2YVL
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![BU of 2yvl by Molmil](/molmil-images/mine/2yvl) | |
2A0Q
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![BU of 2a0q by Molmil](/molmil-images/mine/2a0q) | Structure of thrombin in 400 mM potassium chloride | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, POTASSIUM ION, ... | Authors: | Papaconstantinou, M, Carrell, C.J, Pineda, A.O, Bobofchak, K.M, Mathews, F.S, Flordellis, C.S, Maragoudakis, M.E, Tsopanoglou, N.E, di Cera, E. | Deposit date: | 2005-06-16 | Release date: | 2005-07-12 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Thrombin Functions through Its RGD Sequence in a Non-canonical Conformation. J.Biol.Chem., 280, 2005
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6CUJ
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![BU of 6cuj by Molmil](/molmil-images/mine/6cuj) | |
4EBV
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![BU of 4ebv by Molmil](/molmil-images/mine/4ebv) | Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric inhibitor | Descriptor: | 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide, Focal adhesion kinase 1, ISOPROPYL ALCOHOL | Authors: | Skene, R.J, Hosfield, D.J. | Deposit date: | 2012-03-25 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery and characterization of novel allosteric FAK inhibitors. Eur.J.Med.Chem., 61, 2013
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6KX3
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![BU of 6kx3 by Molmil](/molmil-images/mine/6kx3) | Crystal structure of RhoA protein with covalent inhibitor DC-Rhoin | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Transforming protein RhoA, prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate | Authors: | Zhang, H, Luo, C. | Deposit date: | 2019-09-09 | Release date: | 2020-08-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.981 Å) | Cite: | Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion. Adv Sci, 7, 2020
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6KX2
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![BU of 6kx2 by Molmil](/molmil-images/mine/6kx2) | Crystal structure of GDP bound RhoA protein | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Transforming protein RhoA | Authors: | Zhang, H, Luo, C. | Deposit date: | 2019-09-09 | Release date: | 2020-08-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.454 Å) | Cite: | Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion. Adv Sci, 7, 2020
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7CL0
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![BU of 7cl0 by Molmil](/molmil-images/mine/7cl0) | Crystal structure of human SIRT6 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ... | Authors: | Song, K, Zhang, J. | Deposit date: | 2020-07-20 | Release date: | 2021-02-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Reply to: Binding site for MDL-801 on SIRT6. Nat.Chem.Biol., 17, 2021
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7CL1
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![BU of 7cl1 by Molmil](/molmil-images/mine/7cl1) | Human SIRT6 in complex with allosteric activator MDL-801 (3.2A) | Descriptor: | 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Song, K, Zhang, J. | Deposit date: | 2020-07-20 | Release date: | 2021-02-24 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Reply to: Binding site for MDL-801 on SIRT6. Nat.Chem.Biol., 17, 2021
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8YHR
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![BU of 8yhr by Molmil](/molmil-images/mine/8yhr) | DHODH in complex with furocoumavirin | Descriptor: | 4-methyl-8-[(S)-oxidanyl(phenyl)methyl]-9-phenyl-furo[2,3-h]chromen-2-one, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Hara, K, Okumura, H, Nakahara, M, Sato, M, Hashimoto, H, Osada, H, Watanabe, K. | Deposit date: | 2024-02-28 | Release date: | 2024-05-22 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and Functional Analyses of Inhibition of Human Dihydroorotate Dehydrogenase by Antiviral Furocoumavirin. Biochemistry, 63, 2024
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4OBV
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![BU of 4obv by Molmil](/molmil-images/mine/4obv) | Ruminococcus gnavus tryptophan decarboxylase RUMGNA_01526 (alpha-FMT) | Descriptor: | Pyridoxal-dependent decarboxylase domain protein, alpha-(fluoromethyl)-D-tryptophan, {5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate | Authors: | Fraser, J.S, Van Benschoten, A.H. | Deposit date: | 2014-01-07 | Release date: | 2014-10-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Discovery and Characterization of Gut Microbiota Decarboxylases that Can Produce the Neurotransmitter Tryptamine. Cell Host Microbe, 16, 2014
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1HY9
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![BU of 1hy9 by Molmil](/molmil-images/mine/1hy9) | COCAINE AND AMPHETAMINE REGULATED TRANSCRIPT | Descriptor: | COCAINE AND AMPHETAMINE REGULATED TRANSCRIPT PROTEIN | Authors: | Ludvigsen, S, Thim, L, Blom, A.M, Wulff, B.S. | Deposit date: | 2001-01-18 | Release date: | 2001-08-29 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Solution structure of the satiety factor, CART, reveals new functionality of a well-known fold. Biochemistry, 40, 2001
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4OBO
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![BU of 4obo by Molmil](/molmil-images/mine/4obo) | MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(3-chlorophenyl)quinazolin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-01-07 | Release date: | 2014-04-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization. J.Med.Chem., 57, 2014
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3HR5
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![BU of 3hr5 by Molmil](/molmil-images/mine/3hr5) | |
7CE4
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![BU of 7ce4 by Molmil](/molmil-images/mine/7ce4) | Tankyrase2 catalytic domain in complex with K-476 | Descriptor: | 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile, Poly [ADP-ribose] polymerase tankyrase-2, SULFATE ION, ... | Authors: | Takahashi, Y, Suzuki, M, Saito, J. | Deposit date: | 2020-06-22 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The dual pocket binding novel tankyrase inhibitor K-476 enhances the efficacy of immune checkpoint inhibitor by attracting CD8 + T cells to tumors. Am J Cancer Res, 11, 2021
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6KS2
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![BU of 6ks2 by Molmil](/molmil-images/mine/6ks2) | Structure of anti-Ghrelin receptor antibody | Descriptor: | Fab7881 Heavy Chain (FabH), Fab7881 Light Chain (FabL) | Authors: | Shiimura, Y, Horita, S, Asada, H, Hirata, K, Iwata, S, Kojima, M. | Deposit date: | 2019-08-23 | Release date: | 2020-08-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.753 Å) | Cite: | Structure of an antagonist-bound ghrelin receptor reveals possible ghrelin recognition mode. Nat Commun, 11, 2020
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6KO5
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![BU of 6ko5 by Molmil](/molmil-images/mine/6ko5) | Complex structure of Ghrelin receptor with Fab | Descriptor: | 6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one, Chimera of Soluble cytochrome b562 and Growth hormone secretagogue receptor type 1, Fab7881 Heavy Chain, ... | Authors: | Shiimura, Y, Horita, S, Asada, H, Hirata, K, Iwata, S, Kojima, M. | Deposit date: | 2019-08-08 | Release date: | 2020-08-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure of an antagonist-bound ghrelin receptor reveals possible ghrelin recognition mode. Nat Commun, 11, 2020
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6KYW
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![BU of 6kyw by Molmil](/molmil-images/mine/6kyw) | S8-mSRK-S8-SP11 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Receptor protein kinase SRK8, S locus protein 11 | Authors: | Murase, K, Hakoshima, T, Mori, T. | Deposit date: | 2019-09-20 | Release date: | 2020-09-16 | Last modified: | 2020-10-21 | Method: | X-RAY DIFFRACTION (2.60112739 Å) | Cite: | Mechanism of self/nonself-discrimination in Brassica self-incompatibility. Nat Commun, 11, 2020
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7CFZ
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![BU of 7cfz by Molmil](/molmil-images/mine/7cfz) | SH3 domain of NADPH oxidase activator 1 | Descriptor: | NADPH oxidase activator 1 | Authors: | Kim, M, Park, J.H, Attri, P, Lee, W. | Deposit date: | 2020-06-29 | Release date: | 2021-07-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural modification of NADPH oxidase activator (Noxa 1) by oxidative stress: An experimental and computational study. Int.J.Biol.Macromol., 163, 2020
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