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PDB: 46167 件
8PLI
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Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 19.
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, N-(4-methoxyphenyl)glycinamide, Thioredoxin glutathione reductase
著者Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N.
登録日2023-06-27
公開日2024-01-31
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
8PLT
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Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 30.
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine, Thioredoxin glutathione reductase
著者Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N.
登録日2023-06-27
公開日2024-01-31
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
8PL3
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Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 4.
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}'-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carbohydrazide
著者Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N.
登録日2023-06-27
公開日2024-01-31
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
5LNM
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BU of 5lnm by Molmil
Crystal structure of D1050E mutant of the receiver domain of the histidine kinase CKI1 from Arabidopsis thaliana
分子名称: Histidine kinase CKI1
著者Otrusinova, O, Demo, G, Kaderavek, P, Jansen, S, Jasenakova, Z, Pekarova, B, Janda, L, Wimmerova, M, Hejatko, J, Zidek, L.
登録日2016-08-05
公開日2017-09-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Conformational dynamics are a key factor in signaling mediated by the receiver domain of a sensor histidine kinase from Arabidopsis thaliana.
J. Biol. Chem., 292, 2017
5VV1
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Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(4-Methoxypyridin-3-yl)propyl)amino)methyl)quinolin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine, Nitric oxide synthase, ...
著者Huiying, L, Thomas, L.P.
登録日2017-05-19
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
J. Med. Chem., 60, 2017
6RWI
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BU of 6rwi by Molmil
Fragment AZ-002 binding at the p53pT387/14-3-3 sigma interface
分子名称: 14-3-3 protein sigma, 5-phenylthiophene-2-carboximidamide, CALCIUM ION, ...
著者Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C.
登録日2019-06-05
公開日2020-06-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
8PLA
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Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 11.
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-[(4-methylphenyl)methyl]-2-thiophen-2-yl-ethanamide
著者Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N.
登録日2023-06-27
公開日2024-01-31
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
1P3H
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Crystal Structure of the Mycobacterium tuberculosis chaperonin 10 tetradecamer
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 10 kDa chaperonin, CALCIUM ION
著者Roberts, M.M, Coker, A.R, Fossati, G, Mascagni, P, Coates, A.R.M, Wood, S.P, TB Structural Genomics Consortium (TBSGC)
登録日2003-04-17
公開日2003-07-15
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Mycobacterium tuberculosis chaperonin 10 heptamers self-associate through their biologically active loops
J.BACTERIOL., 185, 2003
4JVE
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Co-crystal structure of MDM2 with inhibitor (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
分子名称: (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid, E3 ubiquitin-protein ligase Mdm2
著者Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C.
登録日2013-03-25
公開日2013-05-01
最終更新日2013-06-05
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
8PLJ
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Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 20.
分子名称: 1-(2-cyanoethanoyl)piperidine-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase
著者Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N.
登録日2023-06-27
公開日2024-01-31
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
8PL9
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BU of 8pl9 by Molmil
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 10.
分子名称: 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase
著者Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N.
登録日2023-06-27
公開日2024-01-31
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
5ENB
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BU of 5enb by Molmil
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with o-Tolylthiourea (SGC - Diamond I04-1 fragment screening)
分子名称: 1,2-ETHANEDIOL, 1-(2-methylphenyl)thiourea, PH-interacting protein
著者Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC)
登録日2015-11-09
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
5ENI
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Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-13 N11537 (SGC - Diamond I04-1 fragment screening)
分子名称: PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide
著者Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC)
登録日2015-11-09
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
8PLW
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Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 33.
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
著者Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N.
登録日2023-06-27
公開日2024-01-31
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
6A2K
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Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y.
登録日2018-06-12
公開日2019-04-24
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
5J6M
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BU of 5j6m by Molmil
Crystal Structure of Hsp90-alpha N-domain L107 mutant 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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-04-05
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
7VJ6
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SFX structure of archaeal class II CPD photolyase from Methanosarcina mazei in the semiquinone state
分子名称: DNA photolyase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION
著者Maestre-Reyna, M, Yang, C.-H, Huang, W.C, Nango, E, Gusti-Ngurah-Putu, E.-P, Franz-Badur, S, Wu, W.-J, Wu, H.-Y, Wang, P.-H, Liao, J.-H, Lee, C.-C, Huang, K.-F, Chang, Y.-K, Weng, J.-H, Sugahara, M, Owada, S, Joti, Y, Tanaka, R, Tono, K, Kiontke, S, Yamamoto, J, Iwata, S, Essen, L.-O, Bessho, Y, Tsai, M.-D.
登録日2021-09-28
公開日2022-03-09
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Serial crystallography captures dynamic control of sequential electron and proton transfer events in a flavoenzyme.
Nat.Chem., 14, 2022
7VJI
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class II photolyase MmCPDII semiquinone to fully reduced TR-SFX studies (10 us time-point)
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, DNA photolyase, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Maestre-Reyna, M, Yang, C.-H, Huang, W.-C, Nango, E, Ngura Putu, E.P.G, Franz-Badur, S, Wu, W.-J, Wu, H.-Y, Wang, P.-H, Hosokawa, Y, Saft, M, Emmerich, H.-J, Liao, J.-H, Lee, C.-C, Huang, K.-F, Chang, Y.-K, Weng, J.-H, Royant, A, Gad, W, Pang, A.H, Chang, C.-W, Sugahara, M, Owada, S, Joti, Y, Yamashita, A, Tanaka, R, Tanaka, T, Luo, F.J, Tono, K, Kiontke, S, Yamamoto, J, Iwata, S, Essen, L.-O, Bessho, Y, Tsai, M.-D.
登録日2021-09-28
公開日2022-03-09
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Serial crystallography captures dynamic control of sequential electron and proton transfer events in a flavoenzyme.
Nat.Chem., 14, 2022
2V0D
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Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor
分子名称: 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE, CELL DIVISION PROTEIN KINASE 2, CHLORIDE ION
著者Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E.
登録日2007-05-14
公開日2007-06-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping.
Bioorg.Med.Chem.Lett., 17, 2007
7VJ4
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class II photolyase MmCPDII oxidized to semiquinone TR-SFX studies (1 ms time-point)
分子名称: DNA photolyase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION
著者Maestre-Reyna, M, Yang, C.-H, Huang, W.-C, Nango, E, Ngura Putu, E.P.G, Franz-Badur, S, Wu, W.-J, Wu, H.-Y, Wang, P.-H, Hosokawa, Y, Saft, M, Emmerich, H.-J, Liao, J.-H, Lee, C.-C, Huang, K.-F, Chang, Y.-K, Weng, J.-H, Royant, A, Gad, W, Pang, A.H, Chang, C.-W, Sugahara, M, Owada, S, Joti, Y, Yamashita, A, Tanaka, R, Tanaka, T, Luo, F.J, Tono, K, Kiontke, S, Yamamoto, J, Iwata, S, Essen, L.-O, Bessho, Y, Tsai, M.-D.
登録日2021-09-28
公開日2022-03-09
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Serial crystallography captures dynamic control of sequential electron and proton transfer events in a flavoenzyme.
Nat.Chem., 14, 2022
5J8M
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Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-04-08
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
6RA8
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Horse spleen apoferritin under 2 kBar of argon
分子名称: ARGON, CADMIUM ION, Ferritin light chain, ...
著者Prange, T, Carpentier, P, Colloc'h, N.
登録日2019-04-05
公開日2020-05-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Labelling protein crystals by argon at 2 kbar
To be published
8OZA
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Human cathepsin L in complex with covalently bound CA-074 methyl ester
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Cathepsin L, ...
著者Falke, S, Lieske, J, Guenther, S, Ewert, W, Reinke, P.Y.A, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A.
登録日2023-05-08
公開日2023-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
5J8O
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Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor
分子名称: (2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid, Programmed cell death 1 ligand 1
著者Zak, K.M, Grudnik, P, Guzik, K, Zieba, B.J, Musielak, B, Doemling, P, Dubin, G, Holak, T.A.
登録日2016-04-08
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural basis for small molecule targeting of the programmed death ligand 1 (PD-L1).
Oncotarget, 7, 2016
1W3Z
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SeMet derivative of BbCRASP-1 from Borrelia Burgdorferi
分子名称: BBCRASP-1
著者Cordes, F.S, Roversi, P, Goodstadt, L, Ponting, C, Kraiczy, P, Skerka, C, Kirschfink, M, Simon, M.M, Brade, V, Zipfel, P, Wallich, R, Lea, S.M.
登録日2004-07-21
公開日2005-02-09
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献A Novel Fold for the Factor H-Binding Protein Bbcrasp-1 of Borrelia Burgdorferi
Nat.Struct.Mol.Biol., 12, 2005

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