5JPI
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![BU of 5jpi by Molmil](/molmil-images/mine/5jpi) | 2.15 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with D-Eritadenine and NAD | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Adenosylhomocysteinase, ... | Authors: | Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Bishop, B, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2016-05-03 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 2.15 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with D-Eritadenine and NAD. To Be Published
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4XJ4
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![BU of 4xj4 by Molmil](/molmil-images/mine/4xj4) | Crystal structure of Vibrio cholerae DncV 3'-deoxy ATP bound form | Descriptor: | 1,2-ETHANEDIOL, 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE, Cyclic AMP-GMP synthase, ... | Authors: | Kato, K, Ishii, R, Ishitani, R, Nureki, O. | Deposit date: | 2015-01-08 | Release date: | 2015-04-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.596 Å) | Cite: | Structural Basis for the Catalytic Mechanism of DncV, Bacterial Homolog of Cyclic GMP-AMP Synthase Structure, 23, 2015
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6FWO
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![BU of 6fwo by Molmil](/molmil-images/mine/6fwo) | Structure of an E336Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme | Descriptor: | (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, ACETATE ION, Glycosyl hydrolase family 71, ... | Authors: | Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | Deposit date: | 2018-03-06 | Release date: | 2019-09-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | An Epoxide Intermediate in Glycosidase Catalysis. Acs Cent.Sci., 6, 2020
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5JVD
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![BU of 5jvd by Molmil](/molmil-images/mine/5jvd) | Tubulin-TUB092 complex | Descriptor: | (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Canela, M.-D, Noppen, S, Bueno, O, Prota, A.E, Bargsten, K, Saez-Calvo, G, Jimeno, M.-L, Benkheil, M, Ribatti, D, Velazquez, S, Camarasa, M.-J, Diaz, J.F, Steinmetz, M.O, Priego, E.-M, Perez-Perez, M.-J, Liekens, S. | Deposit date: | 2016-05-11 | Release date: | 2016-06-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.393 Å) | Cite: | Antivascular and antitumor properties of the tubulin-binding chalcone TUB091. Oncotarget, 8, 2017
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4F13
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![BU of 4f13 by Molmil](/molmil-images/mine/4f13) | Alginate lyase A1-III Y246F complexed with tetrasaccharide | Descriptor: | 4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid, Alginate lyase, beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid | Authors: | Mikami, B, Ban, M, Suzuki, S, Yoon, H.-J, Miyake, O, Yamasaki, M, Ogura, K, Maruyama, Y, Hashimoto, W, Murata, K. | Deposit date: | 2012-05-06 | Release date: | 2012-06-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.208 Å) | Cite: | Induced-fit motion of a lid loop involved in catalysis in alginate lyase A1-III Acta Crystallogr.,Sect.D, 68, 2012
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4IJ0
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![BU of 4ij0 by Molmil](/molmil-images/mine/4ij0) | Structures of DNA duplexes containing O6-carboxymethylguanine, a lesion associated with gastrointestinal cancer, reveal a mechanism for inducing transition mutation | Descriptor: | 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*(C6G)P*AP*AP*TP*TP*CP*GP*CP*G)-3'), STRONTIUM ION | Authors: | Zhang, F, Suzuki, K, Tsunoda, M, Wilkinson, O, Millington, C.L, Williams, D.M, Morishita, E.C, Takenaka, A. | Deposit date: | 2012-12-20 | Release date: | 2013-05-08 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structures of DNA duplexes containing O6-carboxymethylguanine, a lesion associated with gastrointestinal cancer, reveal a mechanism for inducing pyrimidine transition mutations Nucleic Acids Res., 41, 2013
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4XJ5
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![BU of 4xj5 by Molmil](/molmil-images/mine/4xj5) | Crystal structure of Vibrio cholerae DncV 3'-deoxy GTP bound form | Descriptor: | 1,2-ETHANEDIOL, 3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE, Cyclic AMP-GMP synthase, ... | Authors: | Kato, K, Ishii, R, Ishitani, R, Nureki, O. | Deposit date: | 2015-01-08 | Release date: | 2015-04-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.552 Å) | Cite: | Structural Basis for the Catalytic Mechanism of DncV, Bacterial Homolog of Cyclic GMP-AMP Synthase Structure, 23, 2015
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5JZ9
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![BU of 5jz9 by Molmil](/molmil-images/mine/5jz9) | Crystal structure of HsaD bound to 3,5-dichloro-4-hydroxybenzenesulphonic acid | Descriptor: | 3,5-dichloro-4-hydroxybenzene-1-sulfonic acid, 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | Authors: | Ryan, A, Polycarpou, E, Lack, N.A, Evangelopoulos, D, Sieg, C, Halman, A, Bhakta, S, Sinclair, A, Eleftheriadou, O, McHugh, T.D, Keany, S, Lowe, E, Ballet, R, Abihammad, A, Ciulli, A, Sim, E. | Deposit date: | 2016-05-16 | Release date: | 2017-04-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach. Br. J. Pharmacol., 174, 2017
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4ICT
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![BU of 4ict by Molmil](/molmil-images/mine/4ict) | Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121 | Descriptor: | (3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Fonvielle, M, Le Du, M.-H, Lequin, O, Lecoq, A, Jacquet, M, Thai, R, Dubois, S, Grach, G, Gondry, M, Belin, P. | Deposit date: | 2012-12-11 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES. J.Biol.Chem., 288, 2013
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4IKV
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![BU of 4ikv by Molmil](/molmil-images/mine/4ikv) | Crystal structure of peptide transporter POT | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Di-tripeptide ABC transporter (Permease), OLEIC ACID, ... | Authors: | Doki, S, Kato, H.E, Ishitani, R, Nureki, O. | Deposit date: | 2012-12-28 | Release date: | 2013-07-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for dynamic mechanism of proton-coupled symport by the peptide transporter POT. Proc.Natl.Acad.Sci.USA, 110, 2013
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4F10
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![BU of 4f10 by Molmil](/molmil-images/mine/4f10) | Alginate lyase A1-III H192A complexed with tetrasaccharide | Descriptor: | 4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid, Alginate lyase, alpha-L-gulopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid | Authors: | Mikami, B, Ban, M, Suzuki, S, Yoon, H.-J, Miyake, O, Yamasaki, M, Ogura, K, Maruyama, Y, Hashimoto, W, Murata, K. | Deposit date: | 2012-05-05 | Release date: | 2012-06-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Induced-fit motion of a lid loop involved in catalysis in alginate lyase A1-III Acta Crystallogr.,Sect.D, 68, 2012
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2HRM
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![BU of 2hrm by Molmil](/molmil-images/mine/2hrm) | Crystal structure of dUTPase complexed with substrate analogue methylene-dUTP | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXY-5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE, Deoxyuridine 5'-triphosphate nucleotidohydrolase | Authors: | Barabas, O, Kovari, J, Tapai, R, Vertessy, B.G. | Deposit date: | 2006-07-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Methylene substitution at the alpha-beta bridging position within the phosphate chain of dUDP profoundly perturbs ligand accommodation into the dUTPase active site. Proteins, 71, 2008
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5K9N
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![BU of 5k9n by Molmil](/molmil-images/mine/5k9n) | Structural and Mechanistic Analysis of Drosophila melanogaster Polyamine N acetyltransferase, an enzyme that Catalyzes the Formation of N acetylagmatine | Descriptor: | Polyamine N acetyltransferase | Authors: | Dempsey, D.R, Nichols, D.A, Battistini, M.R, Pemberton, O, Ospina, S.R, Zhang, X, Carpenter, A.-M, Chen, Y, Merkler, D.J. | Deposit date: | 2016-06-01 | Release date: | 2017-06-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and Mechanistic Analysis of Drosophila melanogaster Agmatine N-Acetyltransferase, an Enzyme that Catalyzes the Formation of N-Acetylagmatine. Sci Rep, 7, 2017
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4Y03
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![BU of 4y03 by Molmil](/molmil-images/mine/4y03) | Crystal Structure of the fifth bromodomain of human PB1 in complex with salicylic acid | Descriptor: | 2-HYDROXYBENZOIC ACID, CITRIC ACID, Protein polybromo-1 | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-02-05 | Release date: | 2015-05-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Crystal Structure of the fifth bromodomain of human PB1 in complex with salicylic acid To Be Published
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4F4I
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![BU of 4f4i by Molmil](/molmil-images/mine/4f4i) | Crystal structure of Thymidylate Kinase from Staphylococcus aureus in apo-form | Descriptor: | Thymidylate kinase | Authors: | Filippova, E.V, Minasov, G, Shuvalova, L, Kiryukhina, O, Jedrzejczak, R, Babnigg, G, Rubin, E, Sacchettini, J, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG), Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | Deposit date: | 2012-05-10 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal structure of Thymidylate Kinase from Staphylococcus aureus in apo-form To be Published
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4F86
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![BU of 4f86 by Molmil](/molmil-images/mine/4f86) | Structure analysis of Geranyl diphosphate methyltransferase in complex with GPP and sinefungin | Descriptor: | GERANYL DIPHOSPHATE, Geranyl diphosphate 2-C-methyltransferase, MAGNESIUM ION, ... | Authors: | Ariyawutthiphan, O, Ose, T, Minami, A, Gao, Y.G, Yao, M, Oikawa, H, Tanaka, I. | Deposit date: | 2012-05-17 | Release date: | 2012-10-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure analysis of geranyl pyrophosphate methyltransferase and the proposed reaction mechanism of SAM-dependent C-methylation Acta Crystallogr.,Sect.D, 68, 2012
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5JOZ
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![BU of 5joz by Molmil](/molmil-images/mine/5joz) | Bacteroides ovatus Xyloglucan PUL GH43B | Descriptor: | CALCIUM ION, Non-reducing end alpha-L-arabinofuranosidase BoGH43B | Authors: | Hemsworth, G.R, Thompson, A.J, Stepper, J, Sobala, L.F, Coyle, T, Larsbrink, J, Spadiut, O, Stubbs, K.A, Brumer, H, Davies, G.J. | Deposit date: | 2016-05-03 | Release date: | 2016-08-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural dissection of a complex Bacteroides ovatus gene locus conferring xyloglucan metabolism in the human gut. Open Biology, 6, 2016
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6FWX
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![BU of 6fwx by Molmil](/molmil-images/mine/6fwx) | Chimeric titin Z1Z2-Z1Z2 tandem (Z1212) functionalized with a GRGDS exogenous peptide from fibronectin | Descriptor: | 1,2-ETHANEDIOL, Titin,Titin,Titin | Authors: | Mayans, O, Fleming, J, Hill, C. | Deposit date: | 2018-03-07 | Release date: | 2019-03-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Self-Assembling Proteins as High-Performance Substrates for Embryonic Stem Cell Self-Renewal. Adv. Mater. Weinheim, 31, 2019
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5JXW
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![BU of 5jxw by Molmil](/molmil-images/mine/5jxw) | 2.25 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with Neplanocin-A and NAD | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Adenosylhomocysteinase, GLYCEROL, ... | Authors: | Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Bishop, B, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2016-05-13 | Release date: | 2016-05-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | 2.25 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with Neplanocin-A and NAD To Be Published
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4IKZ
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![BU of 4ikz by Molmil](/molmil-images/mine/4ikz) | Crystal structure of peptide transporter POT (E310Q mutant) in complex with alafosfalin | Descriptor: | Di-tripeptide ABC transporter (Permease), N-[(1R)-1-phosphonoethyl]-L-alaninamide, SULFATE ION | Authors: | Doki, S, Kato, H.E, Ishitani, R, Nureki, O. | Deposit date: | 2012-12-28 | Release date: | 2013-07-10 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for dynamic mechanism of proton-coupled symport by the peptide transporter POT. Proc.Natl.Acad.Sci.USA, 110, 2013
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4F85
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![BU of 4f85 by Molmil](/molmil-images/mine/4f85) | Structure analysis of Geranyl diphosphate methyltransferase | Descriptor: | Geranyl diphosphate 2-C-methyltransferase | Authors: | Ariyawutthiphan, O, Ose, T, Minami, A, Gao, Y.G, Yao, M, Oikawa, H, Tanaka, I. | Deposit date: | 2012-05-17 | Release date: | 2012-10-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure analysis of geranyl pyrophosphate methyltransferase and the proposed reaction mechanism of SAM-dependent C-methylation Acta Crystallogr.,Sect.D, 68, 2012
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4IKF
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![BU of 4ikf by Molmil](/molmil-images/mine/4ikf) | PFV intasome with inhibitor MB-76 | Descriptor: | 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', AMMONIUM ION, ... | Authors: | Taltynov, O, Demeulemeester, J, Desimmie, B.A, Suchaud, V, Billamboz, M, Lion, C, Bailly, F, Debyser, Z, Cotelle, P, Christ, F, Strelkov, S.V. | Deposit date: | 2012-12-26 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | 2-Hydroxyisoquinoline-1,3(2H,4H)-diones (HIDs), novel inhibitors of HIV integrase with a high barrier to resistance. Acs Chem.Biol., 8, 2013
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4G5P
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![BU of 4g5p by Molmil](/molmil-images/mine/4g5p) | Crystal structure of EGFR kinase T790M in complex with BIBW2992 | Descriptor: | Epidermal growth factor receptor, N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide | Authors: | Solca, F, Dahl, G, Zoephel, A, Bader, G, Sanderson, M, Klein, C, Kraemer, O, Himmelsbach, F, Haaksma, E, Adolf, G.R. | Deposit date: | 2012-07-18 | Release date: | 2012-08-29 | Last modified: | 2012-10-31 | Method: | X-RAY DIFFRACTION (3.17 Å) | Cite: | Target Binding Properties and Cellular Activity of Afatinib (BIBW 2992), an Irreversible ErbB Family Blocker. J.Pharmacol.Exp.Ther., 343, 2012
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4G6X
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![BU of 4g6x by Molmil](/molmil-images/mine/4g6x) | Crystal structure of glyoxalase/bleomycin resistance protein from Catenulispora acidiphila. | Descriptor: | GLYCEROL, Glyoxalase/bleomycin resistance protein/dioxygenase | Authors: | Filippova, E.V, Minasov, G, Shuvalova, L, Kiryukhina, O, Jedrzejczak, R, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2012-07-19 | Release date: | 2012-08-15 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Crystal structure of glyoxalase/bleomycin resistance protein from Catenulispora acidiphila. To be Published
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4G5J
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![BU of 4g5j by Molmil](/molmil-images/mine/4g5j) | Crystal structure of EGFR kinase in complex with BIBW2992 | Descriptor: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide, Epidermal growth factor receptor, N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide | Authors: | Solca, F, Dahl, G, Zoephel, A, Bader, G, Sanderson, M, Klein, C, Kraemer, O, Himmelsbach, F, Haaksma, E, Adolf, G.R. | Deposit date: | 2012-07-18 | Release date: | 2012-08-29 | Last modified: | 2012-10-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Target Binding Properties and Cellular Activity of Afatinib (BIBW 2992), an Irreversible ErbB Family Blocker. J.Pharmacol.Exp.Ther., 343, 2012
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