8JYH
 
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with laccaic acid C | | Descriptor: | 7-[5-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid, MANGANESE (II) ION, Pol protein,Pol protein,HIV-1 Reverse Transcriptase RNase H active domain, ... | | Authors: | Ito, Y, Lu, H, Kitajima, M, Ishikawa, H, Nakata, Y, Iwatani, Y, Hoshino, T. | | Deposit date: | 2023-07-03 | | Release date: | 2023-08-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Sticklac-Derived Natural Compounds Inhibiting RNase H Activity of HIV-1 Reverse Transcriptase.
J.Nat.Prod., 86, 2023
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8JYJ
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with laccaic acid A | | Descriptor: | 7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid, MANGANESE (II) ION, Pol protein,Pol protein,HIV-1 Reverse Transcriptase RNase H active domain, ... | | Authors: | Ito, Y, Lu, H, Kitajima, M, Ishikawa, H, Nakata, Y, Iwatani, Y, Hoshino, T. | | Deposit date: | 2023-07-03 | | Release date: | 2023-08-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Sticklac-Derived Natural Compounds Inhibiting RNase H Activity of HIV-1 Reverse Transcriptase.
J.Nat.Prod., 86, 2023
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5NPE
 | | Crystal Structure of cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with beta Cyclophellitol Aziridine probe KY358 | | Descriptor: | (1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, OXALATE ION, ... | | Authors: | Wu, L, Davies, G.J. | | Deposit date: | 2017-04-16 | | Release date: | 2017-08-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor.
ACS Cent Sci, 3, 2017
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8TDC
 | | Structure of PYCR1 complexed with NADH and 1,3-dithiane-2-carboxylic acid | | Descriptor: | 1,3-dithiane-2-carboxylic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Pyrroline-5-carboxylate reductase 1, ... | | Authors: | Tanner, J.J, Meeks, K.R. | | Deposit date: | 2023-07-02 | | Release date: | 2024-07-03 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1).
Protein Sci., 33, 2024
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8TD4
 | | Structure of PYCR1 complexed with NADH and 1,3-Dithiolane-2-carboxylic acid | | Descriptor: | 1,3-dithiolane-2-carboxylic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Pyrroline-5-carboxylate reductase 1, ... | | Authors: | Tanner, J.J, Meeks, K.R. | | Deposit date: | 2023-07-02 | | Release date: | 2024-07-03 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1).
Protein Sci., 33, 2024
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5NPD
 | | Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with alpha Cyclophellitol Aziridine probe CF021 | | Descriptor: | (1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, OXALATE ION, ... | | Authors: | Wu, L, Davies, G.J. | | Deposit date: | 2017-04-16 | | Release date: | 2017-08-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor.
ACS Cent Sci, 3, 2017
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6ZQZ
 | | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | | Descriptor: | 5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Tresadern, G, Leonard, P.M. | | Deposit date: | 2020-07-10 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.
J.Med.Chem., 63, 2020
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9EU6
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23j | | Descriptor: | (1,5-dimethylpyrazol-4-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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6ZND
 | | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | | Descriptor: | MAGNESIUM ION, ZINC ION, [(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone, ... | | Authors: | Tresadern, G, Leonard, P.M. | | Deposit date: | 2020-07-06 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.
J.Med.Chem., 63, 2020
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8ZWB
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7SVT
 | | Mycobacterium tuberculosis 3-hydroxyl-ACP dehydratase HadAB in complex with 1,3-diarylpyrazolyl-acylsulfonamide inhibitor | | Descriptor: | (3R)-hydroxyacyl-ACP dehydratase subunit HadB, 1,2-ETHANEDIOL, 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(methanesulfonyl)propanamide, ... | | Authors: | Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 1,3-Diarylpyrazolyl-acylsulfonamides Target HadAB/BC Complex in Mycobacterium tuberculosis .
Acs Infect Dis., 8, 2022
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6DNQ
 | | HBZ77 in complex with KIX and c-Myb | | Descriptor: | 1,2-ETHANEDIOL, BZIP factor, CREB-binding protein, ... | | Authors: | Yang, K, Wright, P.E, Stanfield, R.L. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural basis for cooperative regulation of KIX-mediated transcription pathways by the HTLV-1 HBZ activation domain.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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8A45
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8TD2
 | | Structure of PYCR1 complexed with NADH and cyclobutane-1,1-dicarboxylic acid | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | | Authors: | Tanner, J.J, Meeks, K.R. | | Deposit date: | 2023-07-02 | | Release date: | 2024-07-03 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1).
Protein Sci., 33, 2024
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3LTW
 | | The structure of mycobacterium marinum arylamine n-acetyltransferase in complex with hydralazine | | Descriptor: | 1-hydrazinophthalazine, Arylamine N-acetyltransferase Nat, FORMIC ACID | | Authors: | Abuhammad, A.M, Lowe, E.D, Fullam, E, Noble, M, Garman, E.F, Sim, E. | | Deposit date: | 2010-02-16 | | Release date: | 2010-07-07 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Probing the architecture of the Mycobacterium marinum arylamine N-acetyltransferase active site
Protein Cell, 1, 2010
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5I2A
 | | 1,2-propanediol Dehydration in Roseburia inulinivorans; Structural Basis for Substrate and Enantiomer Selectivity | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Diol-dehydratase | | Authors: | LaMattina, J.W, Reitzer, P, Kapoor, S, Galzerani, F, Koch, D.J, Gouvea, I.E, Lanzilotta, W.N. | | Deposit date: | 2016-02-08 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 1,2-Propanediol Dehydration in Roseburia inulinivorans: STRUCTURAL BASIS FOR SUBSTRATE AND ENANTIOMER SELECTIVITY.
J.Biol.Chem., 291, 2016
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6RYF
 | | High-resolution crystal structure of ERAP1 in complex with 15mer phosphinic peptide | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Giastas, P, Stratikos, E. | | Deposit date: | 2019-06-10 | | Release date: | 2019-12-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Mechanism for antigenic peptide selection by endoplasmic reticulum aminopeptidase 1.
Proc.Natl.Acad.Sci.USA, 2019
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9EUA
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23d | | Descriptor: | (1-propylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EUE
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23a | | Descriptor: | (1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EUD
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23c | | Descriptor: | (1-propan-2-ylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.022 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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5OFM
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-amino-1-methyl-1H-indole | | Descriptor: | 1-methylindol-5-amine, D-3-phosphoglycerate dehydrogenase | | Authors: | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | Deposit date: | 2017-07-11 | | Release date: | 2017-08-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-amino-1-methyl-1H-indole
To be published
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9EUC
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23b | | Descriptor: | (1-ethylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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8A29
 | | Apo 1-deoxy-D-xylulose 5-phosphate synthase from Pseudomonas aeruginosa | | Descriptor: | 1-deoxy-D-xylulose-5-phosphate synthase, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Hamid, R, Adam, S, Lacour, A, Monjas, L, Hirsch, A. | | Deposit date: | 2022-06-02 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 1-deoxy-D-xylulose-5-phosphate synthase from Pseudomonas aeruginosa and Klebsiella pneumoniae reveals conformational changes upon cofactor binding.
J.Biol.Chem., 299, 2023
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8A5K
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3LWZ
 | | 1.65 Angstrom Resolution Crystal Structure of Type II 3-Dehydroquinate Dehydratase (aroQ) from Yersinia pestis | | Descriptor: | 1,2-ETHANEDIOL, 3-dehydroquinate dehydratase, BETA-MERCAPTOETHANOL, ... | | Authors: | Minasov, G, Light, S.H, Shuvalova, L, Dubrovska, I, Winsor, J, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-02-24 | | Release date: | 2010-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 1.65 Angstrom Resolution Crystal Structure of Type II 3-Dehydroquinate Dehydratase (aroQ) from Yersinia pestis.
TO BE PUBLISHED
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