5I4U
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![BU of 5i4u by Molmil](/molmil-images/mine/5i4u) | The crystal structure of PI3Kdelta with compound 34 | Descriptor: | 2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Somoza, J.R, Villasenor, A.G. | Deposit date: | 2016-02-12 | Release date: | 2017-02-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.372 Å) | Cite: | The Design and Synthesis of Potent, Selective and Metabolically Stable PI3K[delta] Inhibitors To be published
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3TXB
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![BU of 3txb by Molmil](/molmil-images/mine/3txb) | HEWL co-crystallization with cisplatin in aqueous media with glycerol as the cryoprotectant | Descriptor: | CHLORIDE ION, GLYCEROL, Lysozyme C, ... | Authors: | Tanley, S.W.M, Schreurs, A.M.M, Helliwell, J.R, Kroon-Batenburg, L.M.J. | Deposit date: | 2011-09-23 | Release date: | 2013-01-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Experience with exchange and archiving of raw data: comparison of data from two diffractometers and four software packages on a series of lysozyme crystals. J.Appl.Crystallogr., 46, 2013
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3TXJ
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![BU of 3txj by Molmil](/molmil-images/mine/3txj) | HEWL co-crystallization with NAG with silicone oil as the cryoprotectant | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Lysozyme C, ... | Authors: | Tanley, S.W.M, Schreurs, A.M.M, Helliwell, J.R, Kroon-Batenburg, L.M.J. | Deposit date: | 2011-09-23 | Release date: | 2013-01-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Experience with exchange and archiving of raw data: comparison of data from two diffractometers and four software packages on a series of lysozyme crystals. J.Appl.Crystallogr., 46, 2013
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5IDD
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![BU of 5idd by Molmil](/molmil-images/mine/5idd) | Comment on S. W. M. Tanley and J. R. Helliwell Structural dynamics of cisplatin binding to histidine in a protein Struct. Dyn. 1, 034701 (2014) regarding the refinement of 4mwk, 4mwm, 4mwn and 4oxe and the method we have adopted. | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | Authors: | Tanley, S.W.M, Helliwell, J.R. | Deposit date: | 2016-02-24 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Comment on "Structural dynamics of cisplatin binding to histidine in a protein" [Struct. Dyn. 1, 034701 (2014)]. Struct Dyn., 3, 2016
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4NKE
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![BU of 4nke by Molmil](/molmil-images/mine/4nke) | The effects of Lysine 200 and Phenylalanine 239 Farnesyl Pyrophosphate Synthase (FPPS) mutations on the catalytic activity, crystal structure and inhibition by nitrogen containing bisphosphonates | Descriptor: | 1,2-ETHANEDIOL, 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, ... | Authors: | Tsoumpra, M.K, Barnett, B.L, Muniz, J.R.C, Walter, R.L, Ebetino, F.H, von Delft, F, Russell, R.G.G, Oppermann, U, Dunford, J.E. | Deposit date: | 2013-11-12 | Release date: | 2014-11-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | The effects of Lysine 200 and Phenylalanine 239 Farnesyl Pyrophosphate Synthase (FPPS) mutations on the catalytic activity, crystal structure and inhibition by nitrogen containing bisphosphonates To be Published
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1QFE
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![BU of 1qfe by Molmil](/molmil-images/mine/1qfe) | THE STRUCTURE OF TYPE I 3-DEHYDROQUINATE DEHYDRATASE FROM SALMONELLA TYPHI | Descriptor: | 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE, PROTEIN (3-DEHYDROQUINATE DEHYDRATASE) | Authors: | Shrive, A.K, Polikarpov, I, Sawyer, L, Coggins, J.R, Hawkins, A.R. | Deposit date: | 1999-04-05 | Release date: | 2000-04-05 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The two types of 3-dehydroquinase have distinct structures but catalyze the same overall reaction. Nat.Struct.Biol., 6, 1999
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2R2P
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![BU of 2r2p by Molmil](/molmil-images/mine/2r2p) | Kinase domain of human ephrin type-A receptor 5 (EphA5) | Descriptor: | CHLORIDE ION, Ephrin type-A receptor 5, SULFATE ION | Authors: | Walker, J.R, Cuerrier, D, Butler-Cole, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2007-08-27 | Release date: | 2007-09-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Kinase Domain of Human Ephrin Type-A Receptor 5 (EphA5). To be Published
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3TXH
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![BU of 3txh by Molmil](/molmil-images/mine/3txh) | HEWL co-crystallization with carboplatin in DMSO media with glycerol as the cryoprotectant | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tanley, S.W.M, Schreurs, A.M.M, Helliwell, J.R, Kroon-Batenburg, L.M.J. | Deposit date: | 2011-09-23 | Release date: | 2013-01-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Experience with exchange and archiving of raw data: comparison of data from two diffractometers and four software packages on a series of lysozyme crystals. J.Appl.Crystallogr., 46, 2013
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4NSI
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![BU of 4nsi by Molmil](/molmil-images/mine/4nsi) | Carboplatin binding to HEWL in 20% propanol, 20% PEG 4000 at pH5.6 | Descriptor: | CITRATE ANION, DIMETHYL SULFOXIDE, Lysozyme C, ... | Authors: | Tanley, S.W.M, Diederichs, K, Kroon-Batenburg, L.M.J, Levy, C, Schreurs, A.M.M, Helliwell, J.R. | Deposit date: | 2013-11-28 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Carboplatin binding to histidine. Acta Crystallogr F Struct Biol Commun, 70, 2014
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2QON
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![BU of 2qon by Molmil](/molmil-images/mine/2qon) | Human EphA3 kinase and juxtamembrane region, Y596F:Y602F:Y742A triple mutant | Descriptor: | Ephrin receptor, GLYCEROL | Authors: | Davis, T, Walker, J.R, Newman, E.M, Mackenzie, F, Butler-Cole, C, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2007-07-20 | Release date: | 2007-08-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3). Structure, 16, 2008
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2QOD
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![BU of 2qod by Molmil](/molmil-images/mine/2qod) | Human EphA3 kinase and juxtamembrane region, Y602F mutant | Descriptor: | Ephrin receptor | Authors: | Davis, T, Walker, J.R, Newman, E.M, Mackenzie, F, Butler-Cole, C, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2007-07-20 | Release date: | 2007-08-21 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3). Structure, 16, 2008
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2QQB
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![BU of 2qqb by Molmil](/molmil-images/mine/2qqb) | Crystal Structure of DtxR(M10A C102D) Complexed with Nickel(II) | Descriptor: | Diphtheria toxin repressor, NICKEL (II) ION, PHOSPHATE ION | Authors: | D'Aquino, J.A, Lattimer, J.R, Denninger, A, D'Aquino, K.E, Ringe, D. | Deposit date: | 2007-07-26 | Release date: | 2007-10-30 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Role of the N-Terminal Helix in the Metal Ion-Induced Activation of the Diphtheria Toxin Repressor DtxR. Biochemistry, 46, 2007
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3UA5
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4NRC
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![BU of 4nrc by Molmil](/molmil-images/mine/4nrc) | Crystal Structure of the bromodomain of human BAZ2B in complex with compound-3 N01186 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide, ... | Authors: | Muniz, J.R.C, Felletar, I, Chaikuad, A, Filippakopoulos, P, Ferguson, F.M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ciulli, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-26 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain. J.Med.Chem., 56, 2013
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4NSG
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![BU of 4nsg by Molmil](/molmil-images/mine/4nsg) | Carboplatin binding to HEWL in NaBr crystallisation conditions studied at an X-ray wavelength of 1.5418A | Descriptor: | ACETATE ION, BROMIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Tanley, S.W.M, Diederichs, K, Kroon-Batenburg, L.M.J, Levy, C, Schreurs, A.M.M, Helliwell, J.R. | Deposit date: | 2013-11-28 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carboplatin binding to histidine. Acta Crystallogr F Struct Biol Commun, 70, 2014
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1IMS
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![BU of 1ims by Molmil](/molmil-images/mine/1ims) | MOLECULAR STRUCTURE OF THE HALOGENATED ANTI-CANCER DRUG IODODOXORUBICIN COMPLEXED WITH D(TGTACA) AND D(CGATCG) | Descriptor: | 4'-DEOXY-4'-IODODOXORUBICIN, DNA (5'-D(*CP*GP*AP*TP*CP*G)-3') | Authors: | Berger, I, Su, L, Spitzner, J.R, Kang, C, Burke, T.G, Rich, A. | Deposit date: | 1995-10-23 | Release date: | 1996-04-04 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Molecular structure of the halogenated anti-cancer drug iododoxorubicin complexed with d(TGTACA) and d(CGATCG). Nucleic Acids Res., 23, 1995
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4NUA
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![BU of 4nua by Molmil](/molmil-images/mine/4nua) | The effects of Lysine 200 and Phenylalanine 239 Farnesyl Pyrophosphate Synthase (FPPS) mutations on the catalytic activity, crystal structure and inhibition by nitrogen containing bisphosphonates | Descriptor: | 1,2-ETHANEDIOL, 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, Farnesyl pyrophosphate synthase, ... | Authors: | Tsoumpra, M.K, Barnett, B.L, Muniz, J.R.C, Walter, R.L, Ebetino, F.H, von Delft, F, Russell, R.G.G, Oppermann, U, Dunford, J.E. | Deposit date: | 2013-12-03 | Release date: | 2014-11-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | The effects of Lysine 200 and Phenylalanine 239 Farnesyl Pyrophosphate Synthase (FPPS) mutations on the catalytic activity, crystal structure and inhibition by nitrogen containing bisphosphonates To be Published
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6MG1
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![BU of 6mg1 by Molmil](/molmil-images/mine/6mg1) | C-terminal bZIP domain of human C/EBPbeta with 16bp Methylated Oligonucleotide Containing Consensus Recognition Sequence-C2 Crystal Form | Descriptor: | 1,2-ETHANEDIOL, 16-bp methylated oligonucleotide, CCAAT/enhancer-binding protein beta, ... | Authors: | Horton, J.R, Cheng, X, Yang, J. | Deposit date: | 2018-09-12 | Release date: | 2018-12-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for effects of CpA modifications on C/EBP beta binding of DNA. Nucleic Acids Res., 47, 2019
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3TXI
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![BU of 3txi by Molmil](/molmil-images/mine/3txi) | HEWL co-crystallization with carboplatin in DMSO media with paratone as the cryoprotectant | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | Authors: | Tanley, S.W.M, Schreurs, A.M.M, Helliwell, J.R, Kroon-Batenburg, L.M.J. | Deposit date: | 2011-09-23 | Release date: | 2013-01-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Experience with exchange and archiving of raw data: comparison of data from two diffractometers and four software packages on a series of lysozyme crystals. J.Appl.Crystallogr., 46, 2013
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1IT3
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![BU of 1it3 by Molmil](/molmil-images/mine/1it3) | Hagfish CO ligand hemoglobin | Descriptor: | CARBON MONOXIDE, PROTOPORPHYRIN IX CONTAINING FE, hemoglobin | Authors: | Mito, M, Chong, K.T, Park, S.-Y, Tame, J.R. | Deposit date: | 2002-01-05 | Release date: | 2002-01-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structures of deoxy- and carbonmonoxyhemoglobin F1 from the hagfish Eptatretus burgeri J.Biol.Chem., 277, 2002
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5IBM
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![BU of 5ibm by Molmil](/molmil-images/mine/5ibm) | Structure of S502P, a Cancer-Associated Mutation of the Oncogenic Phosphatase SHP2 | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Blacklow, S.C, Stams, T, Fodor, M, LaRochelle, J.R. | Deposit date: | 2016-02-22 | Release date: | 2016-04-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structural and Functional Consequences of Three Cancer-Associated Mutations of the Oncogenic Phosphatase SHP2. Biochemistry, 55, 2016
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6MBK
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![BU of 6mbk by Molmil](/molmil-images/mine/6mbk) | SETD3, a Histidine Methyltransferase, in Complex with an Actin Peptide and SAH, First P212121 Crystal Form | Descriptor: | 1,2-ETHANEDIOL, Actin peptide, GLYCEROL, ... | Authors: | Horton, J.R, Dai, S, Cheng, X. | Deposit date: | 2018-08-30 | Release date: | 2018-12-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | SETD3 is an actin histidine methyltransferase that prevents primary dystocia. Nature, 565, 2019
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6MBL
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![BU of 6mbl by Molmil](/molmil-images/mine/6mbl) | SETD3, a Histidine Methyltransferase, in Complex with an Actin Peptide and SAH, Second P212121 Crystal Form | Descriptor: | 1,2-ETHANEDIOL, Actin Peptide, Histone-lysine N-methyltransferase setd3, ... | Authors: | Horton, J.R, Dai, S, Cheng, X. | Deposit date: | 2018-08-30 | Release date: | 2018-12-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.197 Å) | Cite: | SETD3 is an actin histidine methyltransferase that prevents primary dystocia. Nature, 565, 2019
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4NU5
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![BU of 4nu5 by Molmil](/molmil-images/mine/4nu5) | Crystal Structure of PTDH R301A | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Phosphonate dehydrogenase | Authors: | Nair, S.K, Chekan, J.R. | Deposit date: | 2013-12-03 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Chemical rescue and inhibition studies to determine the role of arg301 in phosphite dehydrogenase. Plos One, 9, 2014
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6MBO
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![BU of 6mbo by Molmil](/molmil-images/mine/6mbo) | GLP Methyltransferase with Inhibitor EML741-P212121 Crystal Form | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine, Histone-lysine N-methyltransferase EHMT1, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-08-30 | Release date: | 2019-02-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Discovery of a Novel Chemotype of Histone Lysine Methyltransferase EHMT1/2 (GLP/G9a) Inhibitors: Rational Design, Synthesis, Biological Evaluation, and Co-crystal Structure. J. Med. Chem., 62, 2019
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