4TYA
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![BU of 4tya by Molmil](/molmil-images/mine/4tya) | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | Descriptor: | 4-(trifluoromethyl)benzoic acid, Polyprotein | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | Deposit date: | 2014-07-08 | Release date: | 2015-05-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline Sci Rep, 5, 2015
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4TY8
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![BU of 4ty8 by Molmil](/molmil-images/mine/4ty8) | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | Descriptor: | 6-methyl-2H-chromen-2-one, Polyprotein | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | Deposit date: | 2014-07-08 | Release date: | 2015-05-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline Sci Rep, 5, 2015
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6VOE
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![BU of 6voe by Molmil](/molmil-images/mine/6voe) | HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand | Descriptor: | (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2020-01-30 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies. J.Med.Chem., 63, 2020
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4AP4
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![BU of 4ap4 by Molmil](/molmil-images/mine/4ap4) | Rnf4 - ubch5a - ubiquitin heterotrimeric complex | Descriptor: | E3 UBIQUITIN LIGASE RNF4, UBIQUITIN C, UBIQUITIN-CONJUGATING ENZYME E2 D1, ... | Authors: | Plechanovova, A, Hay, R.T, Tatham, M.H, Jaffray, E, Naismith, J.H. | Deposit date: | 2012-03-30 | Release date: | 2012-07-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Structure of a Ring E3 Ligase and Ubiquitin-Loaded E2 Primed for Catalysis Nature, 489, 2012
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5JG1
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![BU of 5jg1 by Molmil](/molmil-images/mine/5jg1) | HIV-1 wild Type protease with GRL-031-14A (a Adamantane P1-Ligand with tetrahydropyrano-tetrahydrofuran in P2 and isobutylamine in P1') | Descriptor: | (3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, GLYCEROL, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2016-04-19 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation. J.Med.Chem., 59, 2016
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4TXS
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![BU of 4txs by Molmil](/molmil-images/mine/4txs) | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | Descriptor: | (4-hydroxyphenyl)acetonitrile, Polyprotein | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | Deposit date: | 2014-07-07 | Release date: | 2015-05-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline Sci Rep, 5, 2015
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1U88
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![BU of 1u88 by Molmil](/molmil-images/mine/1u88) | |
6V4A
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![BU of 6v4a by Molmil](/molmil-images/mine/6v4a) | |
4WJ5
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![BU of 4wj5 by Molmil](/molmil-images/mine/4wj5) | Structure of HLA-A2 in complex with an altered peptide ligands based on Mart-1 variant epitope | Descriptor: | Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ... | Authors: | Celie, P.H.N, Rodenko, B, Ovaa, H. | Deposit date: | 2014-09-29 | Release date: | 2014-10-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Altered Peptide Ligands Revisited: Vaccine Design through Chemically Modified HLA-A2-Restricted T Cell Epitopes. J Immunol., 193, 2014
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5UGM
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![BU of 5ugm by Molmil](/molmil-images/mine/5ugm) | Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Edaglitazone | Descriptor: | (5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma, nonanoic acid | Authors: | Shang, J, Kojetin, D.J. | Deposit date: | 2017-01-09 | Release date: | 2018-01-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma. Elife, 7, 2018
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6V4S
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![BU of 6v4s by Molmil](/molmil-images/mine/6v4s) | |
7BPZ
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![BU of 7bpz by Molmil](/molmil-images/mine/7bpz) | X-ray structure of human PPARalpha ligand binding domain-bezafibrate-SRC1 coactivator peptide co-crystals obtained by soaking | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | Deposit date: | 2020-03-23 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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7BQ0
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![BU of 7bq0 by Molmil](/molmil-images/mine/7bq0) | X-ray structure of human PPARalpha ligand binding domain-fenofibric acid-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | Deposit date: | 2020-03-23 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.771 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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7BQ1
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![BU of 7bq1 by Molmil](/molmil-images/mine/7bq1) | X-ray structure of human PPARalpha ligand binding domain-intrinsic fatty acid (E. coli origin)-SRC1 coactivator peptide co-crystals obtained by co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, GLYCEROL, PALMITIC ACID, ... | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | Deposit date: | 2020-03-23 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.521 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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7BPY
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![BU of 7bpy by Molmil](/molmil-images/mine/7bpy) | X-ray structure of human PPARalpha ligand binding domain-clofibric acid-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-(4-chloranylphenoxy)-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | Deposit date: | 2020-03-23 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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7BQ2
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![BU of 7bq2 by Molmil](/molmil-images/mine/7bq2) | X-ray structure of human PPARalpha ligand binding domain-pemafibrate-SRC1 coactivator peptide co-crystals obtained by soaking | Descriptor: | (2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid, 15-meric peptide from Nuclear receptor coactivator 1, GLYCEROL, ... | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | Deposit date: | 2020-03-23 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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6Y99
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![BU of 6y99 by Molmil](/molmil-images/mine/6y99) | hSTING mutant R232K in complex with 2',3'-cGAMP | Descriptor: | Stimulator of interferon genes protein, cGAMP | Authors: | Boura, E, Smola, M. | Deposit date: | 2020-03-06 | Release date: | 2021-03-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.984 Å) | Cite: | Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein. Angew.Chem.Int.Ed.Engl., 60, 2021
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6YDB
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![BU of 6ydb by Molmil](/molmil-images/mine/6ydb) | Human wtSTING in complex with 2',2'-difluoro-3',3'-c-di-GMP | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-1~{H}-purin-6-one, Stimulator of interferon protein | Authors: | Boura, E, Smola, M. | Deposit date: | 2020-03-20 | Release date: | 2021-03-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein. Angew.Chem.Int.Ed.Engl., 60, 2021
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6YDZ
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![BU of 6ydz by Molmil](/molmil-images/mine/6ydz) | Human wtSTING in complex with 3',3'-cGAMP | Descriptor: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, Stimulator of interferon protein | Authors: | Boura, E, Smola, M. | Deposit date: | 2020-03-23 | Release date: | 2021-03-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein. Angew.Chem.Int.Ed.Engl., 60, 2021
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6YEA
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![BU of 6yea by Molmil](/molmil-images/mine/6yea) | Human wtSTING in complex with 2',2'-difluoro-3',3'-cGAMP | Descriptor: | 2',2'-difluoro-3',3'-cGAMP, Stimulator of interferon protein | Authors: | Boura, E, Smola, M. | Deposit date: | 2020-03-24 | Release date: | 2021-03-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.805 Å) | Cite: | Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein. Angew.Chem.Int.Ed.Engl., 60, 2021
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4ZN9
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![BU of 4zn9 by Molmil](/molmil-images/mine/4zn9) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Oxabicyclic Heptene Sulfonate (OBHS) | Descriptor: | Estrogen receptor, Nuclear receptor-interacting peptide, cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-05-04 | Release date: | 2015-09-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.215 Å) | Cite: | Development of selective estrogen receptor modulator (SERM)-like activity through an indirect mechanism of estrogen receptor antagonism: defining the binding mode of 7-oxabicyclo[2.2.1]hept-5-ene scaffold core ligands. Chemmedchem, 7, 2012
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6QGE
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![BU of 6qge by Molmil](/molmil-images/mine/6qge) | Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | Authors: | Manzoni, F, Verteramo, M.L, Oksanen, E, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-01-11 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding. J. Am. Chem. Soc., 141, 2019
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6QGF
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![BU of 6qgf by Molmil](/molmil-images/mine/6qgf) | Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | Authors: | Manzoni, F, Verteramo, M.L, Oksanen, E, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-01-11 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding. J. Am. Chem. Soc., 141, 2019
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6Z15
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![BU of 6z15 by Molmil](/molmil-images/mine/6z15) | Human wtSTING in complex with 3',3'-c-di-AMP | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, Stimulator of interferon protein | Authors: | Boura, E, Smola, M. | Deposit date: | 2020-05-12 | Release date: | 2021-04-21 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein. Angew.Chem.Int.Ed.Engl., 60, 2021
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6Z0Z
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![BU of 6z0z by Molmil](/molmil-images/mine/6z0z) | Human wtSTING in complex with 3',3'-c-(2'FdAMP-2'FdAMP) | Descriptor: | 2'-fluoro-,3',3'-c-di-AMP, Stimulator of interferon protein | Authors: | Boura, E, Smola, M. | Deposit date: | 2020-05-11 | Release date: | 2021-05-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.499 Å) | Cite: | Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein. Angew.Chem.Int.Ed.Engl., 60, 2021
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