5SH9
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![BU of 5sh9 by Molmil](/molmil-images/mine/5sh9) | Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine | Descriptor: | (4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, TETRAETHYLENE GLYCOL, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SFI
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![BU of 5sfi by Molmil](/molmil-images/mine/5sfi) | Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-[2-methyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine | Descriptor: | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, TETRAETHYLENE GLYCOL, ... | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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4OG3
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![BU of 4og3 by Molmil](/molmil-images/mine/4og3) | Human menin with bound inhibitor MIV-3R | Descriptor: | 4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | Deposit date: | 2014-01-15 | Release date: | 2014-03-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
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4K3R
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![BU of 4k3r by Molmil](/molmil-images/mine/4k3r) | E. coli sliding clamp in complex with AcQLDLA | Descriptor: | (ACE)QLDLA, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yin, Z, Oakley, A.J. | Deposit date: | 2013-04-11 | Release date: | 2013-05-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structural and Thermodynamic Dissection of Linear Motif Recognition by the E. coli Sliding Clamp J.Med.Chem., 56, 2013
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4OLQ
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![BU of 4olq by Molmil](/molmil-images/mine/4olq) | Crystal Structure of a Putative enoyl-CoA hydratase/isomerase family protein from Hyphomonas neptunium | Descriptor: | D-MALATE, DI(HYDROXYETHYL)ETHER, Enoyl-CoA hydratase/isomerase family protein, ... | Authors: | Szlachta, K, Cooper, D.R, Chapman, H.C, Cymborowski, M.T, Stead, M, Hillerich, B, Ahmed, M, Bonanno, J.B, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2014-01-24 | Release date: | 2014-03-12 | Last modified: | 2022-04-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structure of a Putative enoyl-CoA hydratase/isomerase family protein from Hyphomonas neptunium To be Published
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4OMD
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![BU of 4omd by Molmil](/molmil-images/mine/4omd) | |
4OV6
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![BU of 4ov6 by Molmil](/molmil-images/mine/4ov6) | Crystal structure of PCSK9(53-451) with Adnectin | Descriptor: | 1,2-ETHANEDIOL, Adnectin, Proprotein convertase subtilisin/kexin type 9, ... | Authors: | Khan, J.A. | Deposit date: | 2014-02-20 | Release date: | 2014-07-02 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Pharmacologic Profile of the Adnectin BMS-962476, a Small Protein Biologic Alternative to PCSK9 Antibodies for Low-Density Lipoprotein Lowering. J.Pharmacol.Exp.Ther., 350, 2014
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1A6H
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![BU of 1a6h by Molmil](/molmil-images/mine/1a6h) | |
4KE4
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![BU of 4ke4 by Molmil](/molmil-images/mine/4ke4) | Elucidation of the structure and reaction mechanism of Sorghum bicolor hydroxycinnamoyltransferase and its structural relationship to other CoA-dependent transferases and synthases | Descriptor: | GLYCEROL, Hydroxycinnamoyl-CoA:shikimate hydroxycinnamoyl transferase, TETRAETHYLENE GLYCOL | Authors: | Walker, A.M, Hayes, R.P, Youn, B, Vermerris, W, Sattler, S.E, Kang, C. | Deposit date: | 2013-04-25 | Release date: | 2013-05-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.012 Å) | Cite: | Elucidation of the structure and reaction mechanism of sorghum hydroxycinnamoyltransferase and its structural relationship to other coenzyme a-dependent transferases and synthases. Plant Physiol., 162, 2013
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4KET
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![BU of 4ket by Molmil](/molmil-images/mine/4ket) | Crystal structure of SsoPox W263I | Descriptor: | 1,2-ETHANEDIOL, Aryldialkylphosphatase, COBALT (II) ION, ... | Authors: | Gotthard, G, Hiblot, J, Chabriere, E, Elias, M. | Deposit date: | 2013-04-26 | Release date: | 2013-10-02 | Last modified: | 2013-11-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Differential Active Site Loop Conformations Mediate Promiscuous Activities in the Lactonase SsoPox. Plos One, 8, 2013
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4CN0
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![BU of 4cn0 by Molmil](/molmil-images/mine/4cn0) | |
4L3A
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![BU of 4l3a by Molmil](/molmil-images/mine/4l3a) | |
4O8A
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![BU of 4o8a by Molmil](/molmil-images/mine/4o8a) | |
4KVJ
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![BU of 4kvj by Molmil](/molmil-images/mine/4kvj) | Crystal structure of Oryza sativa fatty acid alpha-dioxygenase with hydrogen peroxide | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Zhu, G, Koszelak-Rosenblum, M, Malkowski, M.G. | Deposit date: | 2013-05-22 | Release date: | 2013-08-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Crystal structures of alpha-dioxygenase from Oryza sativa: Insights into substrate binding and activation by hydrogen peroxide. Protein Sci., 22, 2013
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3RN0
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![BU of 3rn0 by Molmil](/molmil-images/mine/3rn0) | |
4OG6
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![BU of 4og6 by Molmil](/molmil-images/mine/4og6) | Human menin with bound inhibitor MIV-4 | Descriptor: | 4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | Deposit date: | 2014-01-15 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
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4KVL
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![BU of 4kvl by Molmil](/molmil-images/mine/4kvl) | Crystal structure of Oryza sativa fatty acid alpha-dioxygenase Y379F with palmitic acid | Descriptor: | CALCIUM ION, CHLORIDE ION, Fatty acid alpha-oxidase, ... | Authors: | Zhu, G, Koszelak-Rosenblum, M, Malkowski, M.G. | Deposit date: | 2013-05-22 | Release date: | 2013-08-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Crystal structures of alpha-dioxygenase from Oryza sativa: Insights into substrate binding and activation by hydrogen peroxide. Protein Sci., 22, 2013
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4L3F
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3RMU
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![BU of 3rmu by Molmil](/molmil-images/mine/3rmu) | Crystal structure of human Methylmalonyl-CoA epimerase, MCEE | Descriptor: | 1,2-ETHANEDIOL, COBALT (II) ION, Methylmalonyl-CoA epimerase, ... | Authors: | Chaikuad, A, Krysztofinska, E, Froese, D.S, Yue, W.W, Vollmar, M, Muniz, J.R.C, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2011-04-21 | Release date: | 2011-05-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of human Methylmalonyl-CoA epimerase, MCEE To be Published
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3R91
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![BU of 3r91 by Molmil](/molmil-images/mine/3r91) | Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity. | Descriptor: | (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide, Heat shock protein HSP 90-alpha | Authors: | Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Nittoli, T, Otteng, M, Ingalls, C, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E, Hu, Y, Levin, J.I. | Deposit date: | 2011-03-24 | Release date: | 2011-05-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.579 Å) | Cite: | Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity. Bioorg.Med.Chem.Lett., 21, 2011
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4OI1
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![BU of 4oi1 by Molmil](/molmil-images/mine/4oi1) | Clp1 bound to ssRNA dinucleotide GC, ADP, AlF4-, and Mg2+(transition state, data set II) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, NONAETHYLENE GLYCOL, ... | Authors: | Dikfidan, A, Loll, B, Zeymer, C, Clausen, T, Meinhart, A. | Deposit date: | 2014-01-18 | Release date: | 2014-05-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | RNA specificity and regulation of catalysis in the eukaryotic polynucleotide kinase clp1. Mol.Cell, 54, 2014
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4ONI
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![BU of 4oni by Molmil](/molmil-images/mine/4oni) | |
4CO2
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![BU of 4co2 by Molmil](/molmil-images/mine/4co2) | |
4OBM
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![BU of 4obm by Molmil](/molmil-images/mine/4obm) | |
1NF6
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![BU of 1nf6 by Molmil](/molmil-images/mine/1nf6) | X-ray structure of the Desulfovibrio desulfuricans bacterioferritin: the diiron site in different catalytic states ("cycled" structure: reduced in solution and allowed to reoxidise before crystallisation) | Descriptor: | 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX, FE (III) ION, GLYCEROL, ... | Authors: | Macedo, S, Romao, C.V, Mitchell, E, Matias, P.M, Liu, M.Y, Xavier, A.V, LeGall, J, Teixeira, M, Lindley, P, Carrondo, M.A. | Deposit date: | 2002-12-13 | Release date: | 2003-04-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The nature of the di-iron site in the bacterioferritin from
Desulfovibrio desulfuricans NAT.STRUCT.BIOL., 10, 2003
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