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1UYU
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BU of 1uyu by Molmil
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
4AEC
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BU of 4aec by Molmil
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
4JEF
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BU of 4jef by Molmil
Crystal structure of human thymidylate synthase Y202A in inactive conformation.
Descriptor: SULFATE ION, Thymidylate synthase
Authors:Tochowicz, A, Stroud, R.M, Wade, R.C.
Deposit date:2013-02-26
Release date:2014-08-20
Last modified:2015-05-06
Method:X-RAY DIFFRACTION (2.311 Å)
Cite:Hotspots in an obligate homodimeric anticancer target. Structural and functional effects of interfacial mutations in human thymidylate synthase.
J.Med.Chem., 58, 2015
4WCF
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BU of 4wcf by Molmil
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
4WCD
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BU of 4wcd by Molmil
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
7PKJ
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BU of 7pkj by Molmil
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
7PKC
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BU of 7pkc by Molmil
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
7AYC
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BU of 7ayc by Molmil
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
7AYB
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BU of 7ayb by Molmil
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
6EY9
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BU of 6ey9 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: Heat shock protein HSP 90-alpha, SULFATE ION, ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EY8
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BU of 6ey8 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ...
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EYA
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BU of 6eya by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: Heat shock protein HSP 90-alpha, ~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EYB
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BU of 6eyb by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol, Heat shock protein HSP 90-alpha, SULFATE ION
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6F1N
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BU of 6f1n by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION
Authors:Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:2017-11-22
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
2YHU
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BU of 2yhu by Molmil
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
2YHI
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BU of 2yhi by Molmil
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
4O1X
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BU of 4o1x by Molmil
Crystal structure of human thymidylate synthase double mutant C195S-Y202C
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, SULFATE ION, ...
Authors:Pozzi, C, Mangani, S.
Deposit date:2013-12-16
Release date:2015-01-21
Last modified:2023-03-01
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Destabilizers of the thymidylate synthase homodimer accelerate its proteasomal degradation and inhibit cancer growth.
Elife, 11, 2022
4O1U
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BU of 4o1u by Molmil
Crystal structure of human thymidylate synthase mutant Y202C
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, SULFATE ION, ...
Authors:Pozzi, C, Mangani, S.
Deposit date:2013-12-16
Release date:2015-01-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Destabilizers of the thymidylate synthase homodimer accelerate its proteasomal degradation and inhibit cancer growth.
Elife, 11, 2022
5IZC
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BU of 5izc by Molmil
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
5J6L
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BU of 5j6l by Molmil
Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide
Descriptor: Heat shock protein HSP 90-alpha, N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
Authors:Amaral, M, Matias, P.
Deposit date:2016-04-05
Release date:2017-12-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J20
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BU of 5j20 by Molmil
HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide
Descriptor: 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide, Heat shock protein HSP 90-alpha
Authors:Amaral, M, Matias, P.
Deposit date:2016-03-29
Release date:2017-12-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J2V
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BU of 5j2v by Molmil
Crystal Structure of Hsp90-alpha Apo N-domain
Descriptor: Heat shock protein HSP 90-alpha
Authors:Amaral, M, Matias, P.
Deposit date:2016-03-30
Release date:2017-10-11
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J64
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BU of 5j64 by Molmil
Crystal Structure of Hsp90-alpha N-domain in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
Descriptor: 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Heat shock protein HSP 90-alpha
Authors:Amaral, M, Matias, P.
Deposit date:2016-04-04
Release date:2017-12-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J86
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BU of 5j86 by Molmil
Crystal Structure of Hsp90-alpha N-domain in complex with 2,4-Dihydroxy-N-methyl-5-(5-oxo-4-o-tolyl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)-N-thiophen-2-ylmethyl-benzamide
Descriptor: 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide, Heat shock protein HSP 90-alpha
Authors:Amaral, M, Matias, P.
Deposit date:2016-04-07
Release date:2017-12-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J2X
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BU of 5j2x by Molmil
Crystal Structure of Hsp90-alpha N-domain in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
Descriptor: 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha
Authors:Amaral, M, Matias, P.
Deposit date:2016-03-30
Release date:2017-12-06
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017

 

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