2UZB
| Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | Descriptor: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2 | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | Deposit date: | 2007-04-27 | Release date: | 2007-06-26 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 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
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2UZD
| Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | Descriptor: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | Deposit date: | 2007-04-27 | Release date: | 2007-06-26 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | 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
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4KL4
| Crystal structure of Ribosome inactivating protein from Momordica balsamina complexed with Polyethylene glycol at 1.90 Angstrom resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Pandey, S, Tyagi, T.K, Singh, A, Bhushan, A, Kushwaha, G.S, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2013-05-07 | Release date: | 2013-05-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of Ribosome inactivating protein from Momordica balsamina complexed with Polyethylene glycol at 1.90 Angstrom resolution To be Published
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3DB9
| Crystal structure of UPF0317 protein Atu3911 from Agrobacterium tumefaciens. NorthEast Strcutural Genomics target AtR186 | Descriptor: | UPF0317 protein Atu3911 | Authors: | Seetharaman, J, Abashidze, M, Wang, D, Janjua, H, Owens, L, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2008-05-30 | Release date: | 2008-07-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of UPF0317 protein Atu3911 from Agrobacterium tumefaciens. NorthEast Strcutural Genomics target AtR186 (CASP Target) TO BE PUBLISHED
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2UZE
| Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | Descriptor: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | Deposit date: | 2007-04-27 | Release date: | 2007-06-26 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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
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2VL7
| Structure of S. tokodaii Xpd4 | Descriptor: | PHOSPHATE ION, XPD | Authors: | Naismith, J.H, Johnson, K.A, Oke, M, McMahon, S.A, Liu, L, White, M.F, Zawadski, M, Carter, L.G. | Deposit date: | 2008-01-08 | Release date: | 2008-05-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure of the DNA Repair Helicase Xpd. Cell(Cambridge,Mass.), 133, 2008
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4WB8
| Crystal structure of human cAMP-dependent protein kinase A (catalytic alpha subunit), exon 1 deletion | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Cheung, J, Ginter, C, Cassidy, M, Franklin, M.C, Rudolph, M.J, Hendrickson, W.A. | Deposit date: | 2014-09-02 | Release date: | 2015-01-21 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural insights into mis-regulation of protein kinase A in human tumors. Proc.Natl.Acad.Sci.USA, 112, 2015
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2VLT
| Crystal structure of barley thioredoxin h isoform 2 in the oxidized state | Descriptor: | THIOREDOXIN H ISOFORM 2. | Authors: | Maeda, K, Hagglund, P, Finnie, C, Svensson, B, Henriksen, A. | Deposit date: | 2008-01-16 | Release date: | 2008-04-29 | Last modified: | 2017-07-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of Barley Thioredoxin H Isoforms Hvtrxh1 and Hvtrxh2 Reveal Features Involved in Protein Recognition and Possibly in Discriminating the Isoform Specificity. Protein Sci., 17, 2008
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4US3
| Crystal Structure of the bacterial NSS member MhsT in an Occluded Inward-Facing State | Descriptor: | DODECYL-ALPHA-D-MALTOSIDE, SODIUM ION, TRANSPORTER, ... | Authors: | Malinauskaite, L, Quick, M, Reinhard, L, Lyons, J.A, Yano, H, Javitch, J.A, Nissen, P. | Deposit date: | 2014-07-02 | Release date: | 2014-09-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.098 Å) | Cite: | A Mechanism for Intracellular Release of Na+ by Neurotransmitter/Sodium Symporters Nat.Struct.Mol.Biol., 21, 2014
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3DGC
| Structure of IL-22/IL-22R1 | Descriptor: | ACETATE ION, CHLORIDE ION, Interleukin-22, ... | Authors: | Jones, B.C, Logsdon, N.J, Walter, M.R. | Deposit date: | 2008-06-13 | Release date: | 2008-07-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of IL-22 Bound to Its High-Affinity IL-22R1 Chain. Structure, 16, 2008
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2V12
| Crystal Structure of Renin with Inhibitor 8 | Descriptor: | N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE, RENIN | Authors: | Rahuel, J, Rasetti, V, Maibaum, J, Rueger, H, Goschke, R, Cohen, N.C, Stutz, S, Cumin, F, Fuhrer, W, Wood, J.M, Grutter, M.G. | Deposit date: | 2007-05-21 | Release date: | 2007-07-03 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin Chem.Biol., 7, 2000
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6A93
| Crystal structure of 5-HT2AR in complex with risperidone | Descriptor: | 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ... | Authors: | Kimura, T.K, Asada, H, Inoue, A, Kadji, F.M.N, Im, D, Mori, C, Arakawa, T, Hirata, K, Nomura, Y, Nomura, N, Aoki, J, Iwata, S, Shimamura, T. | Deposit date: | 2018-07-11 | Release date: | 2019-02-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of the 5-HT2Areceptor in complex with the antipsychotics risperidone and zotepine. Nat.Struct.Mol.Biol., 26, 2019
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4UY2
| Crystal structure of the complex of the extracellular domain of human alpha9 nAChR with alpha-bungarotoxin. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-BUNGAROTOXIN ISOFORM V31, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-9 | Authors: | Giastas, P, Zouridakis, M, Zarkadas, E, Tzartos, S.J. | Deposit date: | 2014-08-28 | Release date: | 2014-10-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.697 Å) | Cite: | Crystal Structures of Free and Antagonist-Bound States of Human Alpha9 Nicotinic Receptor Extracellular Domain Nat.Struct.Mol.Biol., 21, 2014
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4KS0
| Pyruvate kinase (PYK) from Trypanosoma cruzi in the presence of Magnesium, oxalate and F26BP | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | Authors: | Morgan, H.P, Zhong, W, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2013-05-17 | Release date: | 2014-11-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of pyruvate kinases display evolutionarily divergent allosteric strategies. R Soc Open Sci, 1, 2014
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4V1Z
| The 3-D structure of the cellobiohydrolase, Cel7A, from Aspergillus fumigatus | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CELLOBIOHYDROLASE, ZINC ION | Authors: | Moroz, O.V, Maranta, M, Shaghasi, T, Harris, P.V, Wilson, K.S, Davies, G.J. | Deposit date: | 2014-10-04 | Release date: | 2015-01-14 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | The Three-Dimensional Structure of the Cellobiohydrolase Cel7A from Aspergillus Fumigatus at 1.5 A Resolution Acta Crystallogr.,Sect.F, 71, 2015
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2VCL
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2VIE
| Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-11-30 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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2V93
| EQUILLIBRIUM MIXTURE OF OPEN AND PARTIALLY-CLOSED SPECIES IN THE APO STATE OF MALTODEXTRIN-BINDING PROTEIN BY PARAMAGNETIC RELAXATION ENHANCEMENT NMR | Descriptor: | 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE, MALTOSE-BINDING PERIPLASMIC PROTEIN | Authors: | Clore, G.M, Tang, C. | Deposit date: | 2007-08-21 | Release date: | 2007-11-06 | Last modified: | 2011-07-13 | Method: | SOLUTION NMR | Cite: | Open-to-Closed Transition in Apo Maltose-Binding Protein Observed by Paramagnetic NMR. Nature, 449, 2007
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1JEV
| OLIGO-PEPTIDE BINDING PROTEIN (OPPA) COMPLEXED WITH KWK | Descriptor: | OLIGO-PEPTIDE BINDING PROTEIN, PEPTIDE LYS TRP LYS, URANYL (VI) ION | Authors: | Tame, J, Wilkinson, A.J. | Deposit date: | 1996-07-03 | Release date: | 1997-05-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The role of water in sequence-independent ligand binding by an oligopeptide transporter protein. Nat.Struct.Biol., 3, 1996
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4W9Y
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2VJ7
| Human BACE-1 in complex with 3-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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6AKR
| Crystal structure of the PDE4D catalytic domain in complex with osthole | Descriptor: | 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4D | Authors: | Wang, S, Huo, Y.W, Xie, Y. | Deposit date: | 2018-09-03 | Release date: | 2020-02-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.326 Å) | Cite: | Airway relaxation mechanisms and structural basis of osthole for improving lung function in asthma. Sci.Signal., 13, 2020
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2V7C
| Crystal Structure of Rev-Erb beta | Descriptor: | ORPHAN NUCLEAR RECEPTOR NR1D2 | Authors: | Woo, E.-J, Jeong, D.G, Lim, M.-Y, Kim, S.J, Ryu, S.E. | Deposit date: | 2007-07-29 | Release date: | 2007-10-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Insight Into the Constitutive Repression Function of the Nuclear Receptor Rev-Erbbeta J.Mol.Biol., 373, 2007
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6AEJ
| Crystal structure of human FTO in complex with small-molecule inhibitors | Descriptor: | (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION | Authors: | Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N. | Deposit date: | 2018-08-05 | Release date: | 2019-06-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1. Sci Transl Med, 11, 2019
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2V1Y
| Structure of a phosphoinositide 3-kinase alpha adaptor-binding domain (ABD) in a complex with the iSH2 domain from p85 alpha | Descriptor: | PHOSPHATIDYLINOSITOL 3-KINASE REGULATORY SUBUNIT ALPHA, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT ALPHA ISOFORM | Authors: | Miled, N, Yan, Y, Hon, W.C, Perisic, O, Zvelebil, M, Inbar, Y, Schneidman-Duhovny, D, Wolfson, H.J, Backer, J.M, Williams, R.L. | Deposit date: | 2007-05-30 | Release date: | 2007-07-24 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Mechanism of Two Classes of Cancer Mutations in the Phosphoinositide 3-Kinase Catalytic Subunit. Science, 317, 2007
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