3S3O
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![BU of 3s3o by Molmil](/molmil-images/mine/3s3o) | Crystal structure of the Prototype Foamy Virus (PFV) N224H mutant intasome in complex with magnesium and Dolutegravir (S/GSK1349572) | Descriptor: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3', ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2011-05-18 | Release date: | 2011-07-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural and Functional Analyses of the Second-Generation Integrase Strand Transfer Inhibitor Dolutegravir (S/GSK1349572). Mol.Pharmacol., 80, 2011
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6XU3
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![BU of 6xu3 by Molmil](/molmil-images/mine/6xu3) | (R)-selective amine transaminase from Shinella sp. | Descriptor: | 3-AMINOBENZOIC ACID, CHLORIDE ION, Class IV aminotransferase, ... | Authors: | Telzerow, A, Hakansson, M, Steiner, K. | Deposit date: | 2020-01-17 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Expanding the Toolbox of R-Selective Amine Transaminases by Identification and Characterization of New Members. Chembiochem, 22, 2021
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3MQO
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![BU of 3mqo by Molmil](/molmil-images/mine/3mqo) | The Crystal Structure of the PAS domain in complex with isopropanol of a Transcriptional Regulator in the LuxR family from Burkholderia thailandensis to 1.7A | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ISOPROPYL ALCOHOL, ... | Authors: | Stein, A.J, Tesar, C, Buck, K, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2010-04-28 | Release date: | 2010-06-23 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Crystal Structure of the PAS domain in complex with isopropanol of a Transcriptional Regulator in the LuxR family from Burkholderia thailandensis to 1.7A To be Published
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3IOE
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![BU of 3ioe by Molmil](/molmil-images/mine/3ioe) | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.95 Ang resolution in complex with 5'-deoxy-5'-((R)-3,4-dihydroxybutylthio)-adenosine | Descriptor: | 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Scott, D.E, Abell, C. | Deposit date: | 2009-08-14 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry Chembiochem, 10, 2009
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3IOB
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![BU of 3iob by Molmil](/molmil-images/mine/3iob) | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.80 Ang resolution in complex with 5'-deoxy-5'-thioadenosine | Descriptor: | 5'-thioadenosine, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Scott, D.E, Abell, C. | Deposit date: | 2009-08-14 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry Chembiochem, 10, 2009
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2RA3
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![BU of 2ra3 by Molmil](/molmil-images/mine/2ra3) | Human cationic trypsin complexed with bovine pancreatic trypsin inhibitor (BPTI) | Descriptor: | CALCIUM ION, Pancreatic trypsin inhibitor, SULFATE ION, ... | Authors: | Salameh, M.A, Soares, A.S, Radisky, E.S. | Deposit date: | 2007-09-14 | Release date: | 2007-12-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structural Basis for Accelerated Cleavage of Bovine Pancreatic Trypsin Inhibitor (BPTI) by Human Mesotrypsin. J.Biol.Chem., 283, 2008
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3V93
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![BU of 3v93 by Molmil](/molmil-images/mine/3v93) | unliganded structure of TcrPDEC1 catalytic domain | Descriptor: | Cyclic nucleotide specific phosphodiesterase, MAGNESIUM ION, ZINC ION | Authors: | Wang, H, Kunz, S, Chen, G, Seebeck, T, Wan, Y, Robinson, H, Martinelli, S, Ke, H. | Deposit date: | 2011-12-23 | Release date: | 2012-02-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Biological and structural characterization of Trypanosoma cruzi phosphodiesterase C and Implications for design of parasite selective inhibitors. J.Biol.Chem., 287, 2012
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8CN5
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![BU of 8cn5 by Molmil](/molmil-images/mine/8cn5) | |
8CNE
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![BU of 8cne by Molmil](/molmil-images/mine/8cne) | |
3IOC
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![BU of 3ioc by Molmil](/molmil-images/mine/3ioc) | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.50 Ang resolution in complex with 5'-deoxy-5'-(benzyldisulfanyl)-adenosine | Descriptor: | (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol, GLYCEROL, Pantothenate synthetase | Authors: | Ciulli, A, Scott, D.E, Abell, C. | Deposit date: | 2009-08-14 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry Chembiochem, 10, 2009
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3IOD
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![BU of 3iod by Molmil](/molmil-images/mine/3iod) | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.75 Ang resolution in complex with 5'-deoxy-5'-((3-nitrobenzyl)disulfanyl)-adenosine | Descriptor: | (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Scott, D.E, Abell, C. | Deposit date: | 2009-08-14 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry Chembiochem, 10, 2009
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2ZP3
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![BU of 2zp3 by Molmil](/molmil-images/mine/2zp3) | Carboxylic ester hydrolase, single mutant d49n of bovine pancreatic pla2 enzyme | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | Authors: | Kanaujia, S.P, Sekar, K. | Deposit date: | 2008-06-27 | Release date: | 2008-11-04 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures and molecular-dynamics studies of three active-site mutants of bovine pancreatic phospholipase A(2) Acta Crystallogr.,Sect.D, 64, 2008
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4M7Y
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![BU of 4m7y by Molmil](/molmil-images/mine/4m7y) | Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide, PHOSPHATE ION, ... | Authors: | Mottaghi, K, Hong, B, Tempel, W, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2013-08-12 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product. ACS Infect Dis, 2, 2016
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2F2H
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![BU of 2f2h by Molmil](/molmil-images/mine/2f2h) | Structure of the YicI thiosugar Michaelis complex | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE, GLYCEROL, ... | Authors: | Kim, Y.-W, Lovering, A.L, Strynadka, N.C.J, Withers, S.G. | Deposit date: | 2005-11-16 | Release date: | 2006-02-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Expanding the Thioglycoligase Strategy to the Synthesis of alpha-linked Thioglycosides Allows Structural Investigation of the Parent Enzyme/Substrate Complex J.Am.Chem.Soc., 128, 2006
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4M7X
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![BU of 4m7x by Molmil](/molmil-images/mine/4m7x) | Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | Authors: | Mottaghi, K, Hong, B, Tempel, W, Park, H. | Deposit date: | 2013-08-12 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product. ACS Infect Dis, 2, 2016
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8I8K
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![BU of 8i8k by Molmil](/molmil-images/mine/8i8k) | Crystal structure of the ternary complex of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with Coenzyme-A and Phosphonoacetic acid at 2.13 A resolution. | Descriptor: | 1,2-ETHANEDIOL, COENZYME A, GLYCEROL, ... | Authors: | Ahmad, N, Sharma, P, Sharma, S, Singh, T.P. | Deposit date: | 2023-02-04 | Release date: | 2023-03-01 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.127 Å) | Cite: | Crystal structure of the ternary complex of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with Coenzyme-A and Phosphonoacetic acid at 2.13 A resolution. To Be Published
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8I8L
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![BU of 8i8l by Molmil](/molmil-images/mine/8i8l) | Crystal structure of the ternary complex of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with Coenzyme-A and Phosphonoacetic acid at 2.23 A resolution. | Descriptor: | 1,2-ETHANEDIOL, COENZYME A, GLYCEROL, ... | Authors: | Ahmad, N, Sharma, P, Sharma, S, Singh, T.P. | Deposit date: | 2023-02-04 | Release date: | 2023-03-01 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Crystal structure of the ternary complex of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with Coenzyme-A and Phosphonoacetic acid at 2.23 A resolution. To Be Published
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7YMG
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![BU of 7ymg by Molmil](/molmil-images/mine/7ymg) | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 2-({3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)-3-(1H-indol-3-yl)propan-1-ol | Descriptor: | (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol, Bromodomain-containing protein 4, FORMIC ACID, ... | Authors: | Kim, J.H, Lee, B.I. | Deposit date: | 2022-07-28 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure-activity relationship study. Sci Rep, 13, 2023
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6RCX
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![BU of 6rcx by Molmil](/molmil-images/mine/6rcx) | Mycobacterial 4'-phosphopantetheinyl transferase PptAb in complex with the ACP domain of PpsC. | Descriptor: | CACODYLATE ION, COENZYME A, MANGANESE (II) ION, ... | Authors: | Nguyen, M.C, Mourey, L, Pedelacq, J.D. | Deposit date: | 2019-04-12 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Conformational flexibility of coenzyme A and its impact on the post-translational modification of acyl carrier proteins by 4'-phosphopantetheinyl transferases. Febs J., 287, 2020
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6LON
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![BU of 6lon by Molmil](/molmil-images/mine/6lon) | Crystal structure of HPSG | Descriptor: | (2~{S})-2,3-bis(oxidanyl)propane-1-sulfonic acid, GLYCEROL, PFL2/glycerol dehydratase family glycyl radical enzyme, ... | Authors: | Liu, J, Zhang, Y, Yuchi, Z. | Deposit date: | 2020-01-06 | Release date: | 2020-06-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Two radical-dependent mechanisms for anaerobic degradation of the globally abundant organosulfur compound dihydroxypropanesulfonate. Proc.Natl.Acad.Sci.USA, 117, 2020
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2YI9
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![BU of 2yi9 by Molmil](/molmil-images/mine/2yi9) | Structure of the RNA polymerase VP1 from Infectious Pancreatic Necrosis Virus in complex with magnesium | Descriptor: | CHLORIDE ION, MAGNESIUM ION, POTASSIUM ION, ... | Authors: | Graham, S.C, Sarin, L.P, Bahar, M.W, Myers, R.A, Stuart, D.I, Bamford, D.H, Grimes, J.M. | Deposit date: | 2011-05-11 | Release date: | 2011-07-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The N-Terminus of the RNA Polymerase from Infectious Pancreatic Necrosis Virus is the Determinant of Genome Attachment. Plos Pathog., 7, 2011
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2RM5
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![BU of 2rm5 by Molmil](/molmil-images/mine/2rm5) | Glutathione peroxidase-type tryparedoxin peroxidase, oxidized form | Descriptor: | Glutathione peroxidase-like protein | Authors: | Melchers, J, Feher, K, Diechtierow, M, Krauth-Siegel, L, Tews, I, Muhle-Goll, C. | Deposit date: | 2007-10-03 | Release date: | 2008-07-29 | Last modified: | 2021-11-10 | Method: | SOLUTION NMR | Cite: | Structural basis for a distinct catalytic mechanism in Trypanosoma brucei tryparedoxin peroxidase J.Biol.Chem., 283, 2008
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2RM6
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![BU of 2rm6 by Molmil](/molmil-images/mine/2rm6) | Glutathione peroxidase-type tryparedoxin peroxidase, reduced form | Descriptor: | Glutathione peroxidase-like protein | Authors: | Melchers, J, Feher, K, Diechtierow, M, Krauth-Siegel, L, Muhle-Goll, C. | Deposit date: | 2007-10-09 | Release date: | 2008-07-29 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Structural basis for a distinct catalytic mechanism in Trypanosoma brucei tryparedoxin peroxidase J.Biol.Chem., 283, 2008
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3VSO
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![BU of 3vso by Molmil](/molmil-images/mine/3vso) | Human PPAR gamma ligand binding domain in complex with a gamma selective agonist mekt21 | Descriptor: | (2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Oyama, T, Waku, T, Ohashi, M, Morikawa, K, Miyachi, H. | Deposit date: | 2012-04-30 | Release date: | 2013-05-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of a series of alpha-benzyl phenylpropanoic acid-type peroxisome proliferator-activated receptor (PPAR) gamma partial agonists with improved aqueous solubility Bioorg.Med.Chem., 21, 2013
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5KKW
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![BU of 5kkw by Molmil](/molmil-images/mine/5kkw) | |