7BRT
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![BU of 7brt by Molmil](/molmil-images/mine/7brt) | Crystal structure of Sec62 LIR fused to GABARAP | Descriptor: | Translocation protein SEC62,Gamma-aminobutyric acid receptor-associated protein | Authors: | Yamasaki, A, Noda, N.N. | Deposit date: | 2020-03-30 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.999 Å) | Cite: | Super-assembly of ER-phagy receptor Atg40 induces local ER remodeling at contacts with forming autophagosomal membranes. Nat Commun, 11, 2020
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7BRU
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![BU of 7bru by Molmil](/molmil-images/mine/7bru) | Crystal structure of human RTN3 LIR fused to human GABARAP | Descriptor: | PHOSPHATE ION, Reticulon-3,Gamma-aminobutyric acid receptor-associated protein | Authors: | Yamasaki, A, Noda, N.N. | Deposit date: | 2020-03-30 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.149 Å) | Cite: | Super-assembly of ER-phagy receptor Atg40 induces local ER remodeling at contacts with forming autophagosomal membranes. Nat Commun, 11, 2020
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3PBP
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![BU of 3pbp by Molmil](/molmil-images/mine/3pbp) | |
1IQQ
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![BU of 1iqq by Molmil](/molmil-images/mine/1iqq) | Crystal Structure of Japanese pear S3-RNase | Descriptor: | S3-RNase, beta-D-xylopyranose-(1-2)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Matsuura, T, Sakai, H, Norioka, S. | Deposit date: | 2001-07-25 | Release date: | 2001-11-07 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure at 1.5-A resolution of Pyrus pyrifolia pistil ribonuclease responsible for gametophytic self-incompatibility. J.Biol.Chem., 276, 2001
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5X9O
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![BU of 5x9o by Molmil](/molmil-images/mine/5x9o) | Crystal structure of the BCL6 BTB domain in complex with Compound 1a | Descriptor: | 1,2-ETHANEDIOL, 5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzimidazol-2-one, B-cell lymphoma 6 protein, ... | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | Deposit date: | 2017-03-08 | Release date: | 2017-08-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design Bioorg. Med. Chem., 25, 2017
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5X9P
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![BU of 5x9p by Molmil](/molmil-images/mine/5x9p) | Crystal structure of the BCL6 BTB domain in complex with Compound 5 | Descriptor: | 3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid, B-cell lymphoma 6 protein | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | Deposit date: | 2017-03-08 | Release date: | 2017-08-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design Bioorg. Med. Chem., 25, 2017
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3VJL
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![BU of 3vjl by Molmil](/molmil-images/mine/3vjl) | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with a prolylthiazolidine inhibitor #2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | Authors: | Akahoshi, F, Kishida, H, Miyaguchi, I, Yoshida, T, Ishii, S. | Deposit date: | 2011-10-24 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.393 Å) | Cite: | Discovery and preclinical profile of teneligliptin (3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl]thiazolidine): A highly potent, selective, long-lasting and orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes Bioorg.Med.Chem., 20, 2012
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3VJK
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![BU of 3vjk by Molmil](/molmil-images/mine/3vjk) | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with MP-513 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | Authors: | Akahoshi, F, Kishida, H, Miyaguchi, I, Yoshida, T, Ishii, S. | Deposit date: | 2011-10-24 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Discovery and preclinical profile of teneligliptin (3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl]thiazolidine): A highly potent, selective, long-lasting and orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes Bioorg.Med.Chem., 20, 2012
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7M3Z
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![BU of 7m3z by Molmil](/molmil-images/mine/7m3z) | Structure of TIM-3 in complex with N-(4-(8-chloro-2-mehtyl-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)-3-methylphenyl)methanesulfonamdide (compound 35) | Descriptor: | CALCIUM ION, Hepatitis A virus cellular receptor 2, N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide | Authors: | Rietz, T.A. | Deposit date: | 2021-03-19 | Release date: | 2021-10-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3). J.Med.Chem., 64, 2021
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7M3Y
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![BU of 7m3y by Molmil](/molmil-images/mine/7m3y) | Structure of TIM-3 in complex with 8-chloro-2-methyl-9-(3-mehtylpyridin-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one (compound 22) | Descriptor: | (4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one, CALCIUM ION, Hepatitis A virus cellular receptor 2 | Authors: | Rietz, T.A. | Deposit date: | 2021-03-19 | Release date: | 2021-10-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3). J.Med.Chem., 64, 2021
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7M41
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![BU of 7m41 by Molmil](/molmil-images/mine/7m41) | Structure of TIM-3 in complex with N-(4-(8-chloro-2-methyl-5-oxo-5,6-dihydro-[1,2,4]traizolo[1,5-c]quinazolin-9-yl)-3-methylphenyl)-1H-imidazole-2-sulfonamide (compound 38) | Descriptor: | CALCIUM ION, Hepatitis A virus cellular receptor 2, N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide | Authors: | Rietz, T.A. | Deposit date: | 2021-03-19 | Release date: | 2021-10-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3). J.Med.Chem., 64, 2021
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5W8I
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![BU of 5w8i by Molmil](/molmil-images/mine/5w8i) | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 23 and Zinc | Descriptor: | 2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, CITRIC ACID, DIMETHYL SULFOXIDE, ... | Authors: | Lukacs, C.M, Abendroth, J. | Deposit date: | 2017-06-21 | Release date: | 2018-01-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J. Med. Chem., 60, 2017
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8WU5
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![BU of 8wu5 by Molmil](/molmil-images/mine/8wu5) | The complex of CAG repeat sequence-specific binding cPIP and dsDNA with A-A mismatch | Descriptor: | (1^2Z,4^2Z,11^2Z,14^2Z,22^2Z,25^2Z,32^2Z,35^2Z,19R,40R)-1^1,4^1,11^1,14^1,22^1,25^1,32^1,35^1-octamethyl-2,5,9,12,15,20,23,26,30,33,36,41-dodecaoxo-1^1H,4^1H,11^1H,14^1H,22^1H,25^1H,32^1H,35^1H-3,6,10,13,16,21,24,27,31,34,37,42-dodecaaza-1(2,4),11,22,32(4,2)-tetraimidazola-4,14,25,35(4,2)-tetrapyrrolacyclodotetracontaphane-19,40-diaminium, DNA (5'-D(*GP*CP*(CBR)P*GP*AP*GP*CP*AP*GP*CP*AP*CP*GP*GP*C)-3') | Authors: | Abe, K, Takeda, K, Sugiyama, H. | Deposit date: | 2023-10-20 | Release date: | 2024-06-05 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Studies of a Complex of a CAG/CTG Repeat Sequence-Specific Binding Molecule and A-A-Mismatch-Containing DNA. Jacs Au, 4, 2024
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5W8L
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![BU of 5w8l by Molmil](/molmil-images/mine/5w8l) | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 59 and NADH | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, ... | Authors: | Davies, D.R, Dranow, D.M. | Deposit date: | 2017-06-21 | Release date: | 2018-01-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J. Med. Chem., 60, 2017
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5W8H
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![BU of 5w8h by Molmil](/molmil-images/mine/5w8h) | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 11 | Descriptor: | 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Lukacs, C.M, Dranow, D.M. | Deposit date: | 2017-06-21 | Release date: | 2018-01-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J. Med. Chem., 60, 2017
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6OIM
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![BU of 6oim by Molmil](/molmil-images/mine/6oim) | |
6Q0D
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![BU of 6q0d by Molmil](/molmil-images/mine/6q0d) | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | Authors: | Dranow, D.M, Davies, D.R. | Deposit date: | 2019-08-01 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties. J.Med.Chem., 63, 2020
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6Q13
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![BU of 6q13 by Molmil](/molmil-images/mine/6q13) | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ... | Authors: | Davies, D.R, Dranow, D.M. | Deposit date: | 2019-08-02 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties. J.Med.Chem., 63, 2020
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1X8H
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![BU of 1x8h by Molmil](/molmil-images/mine/1x8h) | |
8ABX
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![BU of 8abx by Molmil](/molmil-images/mine/8abx) | Crystal structure of IDO1 in complex with Apoxidole-1 | Descriptor: | Indoleamine 2,3-dioxygenase 1, O1-tert-butyl O2-ethyl O5-methyl (E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl)sulfonylamino]pent-2-ene-1,2,5-tricarboxylate, O2-tert-butyl O3-ethyl O6-methyl (2S,6R)-6-(1-methylindol-2-yl)-2,5-dihydro-1H-pyridine-2,3,6-tricarboxylate, ... | Authors: | Dotsch, L, Ziegler, S, Waldmann, H, Gasper, R. | Deposit date: | 2022-07-05 | Release date: | 2022-08-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Identification of a Novel Pseudo-Natural Product Type IV IDO1 Inhibitor Chemotype. Angew.Chem.Int.Ed.Engl., 61, 2022
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5ZLQ
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![BU of 5zlq by Molmil](/molmil-images/mine/5zlq) | Crystal Structure of C1orf123 | Descriptor: | UPF0587 protein C1orf123, ZINC ION | Authors: | Furukawa, Y, Lim, C.T, Tosha, T. | Deposit date: | 2018-03-29 | Release date: | 2018-10-10 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of a novel zinc-binding protein, C1orf123, as an interactor with a heavy metal-associated domain PLoS ONE, 13, 2018
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7NS0
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![BU of 7ns0 by Molmil](/molmil-images/mine/7ns0) | Bacilladnavirus capsid structure | Descriptor: | Capsid protein VP2 | Authors: | Munke, A, Okamoto, K. | Deposit date: | 2021-03-05 | Release date: | 2022-07-20 | Last modified: | 2022-09-14 | Method: | ELECTRON MICROSCOPY (2.4 Å) | Cite: | Primordial Capsid and Spooled ssDNA Genome Structures Unravel Ancestral Events of Eukaryotic Viruses. Mbio, 13, 2022
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2YW9
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![BU of 2yw9 by Molmil](/molmil-images/mine/2yw9) | |
7BQ3
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![BU of 7bq3 by Molmil](/molmil-images/mine/7bq3) | X-ray structure of human PPARalpha ligand binding domain-GW7647-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-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 (1.98 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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7BQ4
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![BU of 7bq4 by Molmil](/molmil-images/mine/7bq4) | X-ray structure of human PPARalpha ligand binding domain-eicosapentaenoic acid (EPA)-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 5,8,11,14,17-EICOSAPENTAENOIC ACID, 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 (1.62 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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