1UYU
 
 | | Xenon COMPLEX OF wildtype P450CAM FROM PSEUDOMONAS PUTIDA | | Descriptor: | CAMPHOR, CYTOCHROME P450-CAM, POTASSIUM ION, ... | | Authors: | Wade, R.C, Winn, P.J, Schlichting, I, Sudarko, X. | | Deposit date: | 2004-03-02 | | Release date: | 2005-03-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Survey of Active Site Access Channels in Cytochromes P450
J.Inorg.Biochem., 98, 2004
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4AEC
 | | Crystal Structure of the Arabidopsis thaliana O-Acetyl-Serine-(Thiol)- Lyase C | | Descriptor: | ACETATE ION, CYSTEINE SYNTHASE, MITOCHONDRIAL, ... | | Authors: | Feldman-Salit, A, Wirtz, M, Lenherr, E.D, Throm, C, Hothorn, M, Scheffzek, K, Hell, R, Wade, R.C. | | Deposit date: | 2012-01-09 | | Release date: | 2012-02-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Allosterically Gated Enzyme Dynamics in the Cysteine Synthase Complex Regulate Cysteine Biosynthesis in Arabidopsis Thaliana.
Structure, 20, 2012
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4JEF
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4WCF
 | | Trypanosoma brucei PTR1 in complex with inhibitor 9 | | Descriptor: | 3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C. | | Deposit date: | 2014-09-04 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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4WCD
 | | Trypanosoma brucei PTR1 in complex with inhibitor 10 | | Descriptor: | 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C. | | Deposit date: | 2014-09-04 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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7PKC
 | | Streptococcus pyogenes Apo-GapN C284S variant | | Descriptor: | GLYCEROL, Putative NADP-dependent glyceraldehyde-3-phosphate dehydrogenase, SULFATE ION | | Authors: | Schindelin, H, Albert, L. | | Deposit date: | 2021-08-25 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Non-phosphorylating Glyceraldehyde-3-Phosphate Dehydrogenase GapN Is a Potential New Drug Target in Streptococcus pyogenes.
Front Microbiol, 13, 2022
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7PKJ
 | | Streptococcus pyogenes apo GapN | | Descriptor: | BETA-MERCAPTOETHANOL, GLYCEROL, Putative NADP-dependent glyceraldehyde-3-phosphate dehydrogenase, ... | | Authors: | Schindelin, H, Albert, L. | | Deposit date: | 2021-08-25 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | The Non-phosphorylating Glyceraldehyde-3-Phosphate Dehydrogenase GapN Is a Potential New Drug Target in Streptococcus pyogenes.
Front Microbiol, 13, 2022
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6ELP
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6EL5
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-09-27 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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6YR9
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6YQ1
 | | FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide | | Descriptor: | Focal adhesion kinase 1, SODIUM ION, SULFATE ION, ... | | Authors: | Musil, D, Heinrich, T, Amaral, M. | | Deposit date: | 2020-04-16 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.784 Å) | | Cite: | Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Cell Chem Biol, 28, 2021
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6YOJ
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6YT6
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6YVY
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6YVS
 | | FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 5-{4-[(Pyridin-3-ylmethyl)-amino]-5-trifluoromethyl-pyrimidin-2-ylamino}-1,3-dihydro-indol-2-one | | Descriptor: | 5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one, Focal adhesion kinase 1, SULFATE ION | | Authors: | Musil, D, Heinrich, T, Amaral, M. | | Deposit date: | 2020-04-28 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Cell Chem Biol, 28, 2021
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6YXV
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7AYC
 | | Crystal Structure of human mitochondrial 2-Enoyl Thioester Reductase (MECR) with single mutation G165Q | | Descriptor: | CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase, mitochondrial | | Authors: | Rahman, M.T, Koski, M.K, Autio, K.J, Kastaniotis, A.J, Wierenga, R.K, Hiltunen, J.K. | | Deposit date: | 2020-11-12 | | Release date: | 2022-06-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration.
Nat Commun, 14, 2023
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7AYB
 | | Crystal Structure of wild type human mitochondrial 2-Enoyl Thioester Reductase (MECR) | | Descriptor: | ACETIC ACID, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase, ... | | Authors: | Rahman, M.T, Koski, M.K, Autio, K.J, Kastaniotis, A.J, Wierenga, R.K, Hiltunen, J.K. | | Deposit date: | 2020-11-12 | | Release date: | 2022-06-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration.
Nat Commun, 14, 2023
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2YHU
 | | Trypanosoma brucei PTR1 in complex with inhibitor WHF30 | | Descriptor: | 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | | Deposit date: | 2011-05-06 | | Release date: | 2012-05-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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2YHI
 | | Trypanosoma brucei PTR1 in complex with inhibitor WH16 | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | | Authors: | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | | Deposit date: | 2011-05-03 | | Release date: | 2012-05-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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3N5E
 | | Crystal Structure of human thymidylate synthase bound to a peptide inhibitor | | Descriptor: | SULFATE ION, Synthetic peptide LR, Thymidylate synthase | | Authors: | Pozzi, C, Cardinale, D, Guaitoli, G, Tondi, D, Luciani, R, Myllykallio, H, Ferrari, S, Costi, M.P, Mangani, S. | | Deposit date: | 2010-05-25 | | Release date: | 2011-06-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3N5G
 | | Crystal Structure of histidine-tagged human thymidylate synthase | | Descriptor: | SULFATE ION, Thymidylate synthase | | Authors: | Pozzi, C, Cardinale, D, Guaitoli, G, Tondi, D, Luciani, R, Myllykallio, H, Ferrari, S, Costi, M.P, Mangani, S. | | Deposit date: | 2010-05-25 | | Release date: | 2011-06-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase.
Proc.Natl.Acad.Sci.USA, 108, 2011
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4O1X
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4O1U
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5IZC
 | | Trypanosoma brucei PTR1 in complex with inhibitor F032 | | Descriptor: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Pozzi, C, Landi, G, Di Pisa, F, Mangani, S. | | Deposit date: | 2016-03-25 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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