4O61
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![BU of 4o61 by Molmil](/molmil-images/mine/4o61) | Structure of human ALKBH5 crystallized in the presence of citrate | Descriptor: | CITRIC ACID, GLYCEROL, RNA demethylase ALKBH5, ... | Authors: | Tempel, W, Chao, X, Liu, K, Dong, A, Cerovina, T, He, H, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2013-12-20 | Release date: | 2014-02-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of human ALKBH5 demethylase reveal a unique binding mode for specific single-stranded N6-methyladenosine RNA demethylation. J.Biol.Chem., 289, 2014
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4O56
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![BU of 4o56 by Molmil](/molmil-images/mine/4o56) | Structure of PLK1 in complex with peptide | Descriptor: | PHOSPHATE ION, Serine/threonine-protein kinase PLK1, synthetic peptide | Authors: | Wang, T. | Deposit date: | 2013-12-19 | Release date: | 2014-12-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Integration of Charge-dipole Interaction and Intramolecular Hydrogen Bond in Ligand Design for the Polo-Box Domain of Polo-like Kinase 1 To be Published
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4O67
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![BU of 4o67 by Molmil](/molmil-images/mine/4o67) | Human cyclic GMP-AMP synthase (cGAS) in complex with GAMP | Descriptor: | Cyclic GMP-AMP synthase, ZINC ION, cGAMP | Authors: | Zhang, X, Chen, Z, Zhang, X.W, Chen, Z.J. | Deposit date: | 2013-12-20 | Release date: | 2014-02-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.444 Å) | Cite: | The Cytosolic DNA Sensor cGAS Forms an Oligomeric Complex with DNA and Undergoes Switch-like Conformational Changes in the Activation Loop. Cell Rep, 6, 2014
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6ZOS
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![BU of 6zos by Molmil](/molmil-images/mine/6zos) | Oestrogen receptor ligand binding domain in complex with compound 18 | Descriptor: | 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine, Estrogen receptor | Authors: | Breed, J. | Deposit date: | 2020-07-07 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist. J.Med.Chem., 63, 2020
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6ZOR
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![BU of 6zor by Molmil](/molmil-images/mine/6zor) | Oestrogen receptor ligand binding domain in complex with compound 28 | Descriptor: | 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine, Estrogen receptor | Authors: | Breed, J. | Deposit date: | 2020-07-07 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist. J.Med.Chem., 63, 2020
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2YHO
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![BU of 2yho by Molmil](/molmil-images/mine/2yho) | The IDOL-UBE2D complex mediates sterol-dependent degradation of the LDL receptor | Descriptor: | ACETATE ION, E3 UBIQUITIN-PROTEIN LIGASE MYLIP, UBIQUITIN-CONJUGATING ENZYME E2 D1, ... | Authors: | Fairall, L, Goult, B.T, Millard, C.J, Tontonoz, P, Schwabe, J.W.R. | Deposit date: | 2011-05-04 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Idol-Ube2D Complex Mediates Sterol-Dependent Degradation of the Ldl Receptor. Genes Dev., 25, 2011
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7QPB
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![BU of 7qpb by Molmil](/molmil-images/mine/7qpb) | Catalytic C-lobe of the HECT-type ubiquitin ligase E6AP in complex with a hybrid foldamer-peptide macrocycle | Descriptor: | Isoform I of Ubiquitin-protein ligase E3A, hybrid foldamer-peptide macrocycle | Authors: | Dengler, S, Howard, R.T, Morozov, V, Tsiamantas, C, Douat, C, Suga, H, Huc, I. | Deposit date: | 2022-01-03 | Release date: | 2023-09-27 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.342 Å) | Cite: | Display Selection of a Hybrid Foldamer-Peptide Macrocycle. Angew.Chem.Int.Ed.Engl., 62, 2023
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3ABA
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![BU of 3aba by Molmil](/molmil-images/mine/3aba) | Crystal structure of CYP105P1 in complex with filipin I | Descriptor: | (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,28R)-3-hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Xu, L.H, Fushinobu, S, Takamatsu, S, Wakagi, T, Ikeda, H, Shoun, H. | Deposit date: | 2009-12-04 | Release date: | 2010-04-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Regio- and stereospecificity of filipin hydroxylation sites revealed by crystal structures of cytochrome P450 105P1 and 105D6 from Streptomyces avermitilis J.Biol.Chem., 285, 2010
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4YJ3
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![BU of 4yj3 by Molmil](/molmil-images/mine/4yj3) | Crystal structure of tubulin bound to compound 2 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine, CALCIUM ION, ... | Authors: | McNamara, D.E, Torres, J.Z, Yeates, T.O. | Deposit date: | 2015-03-03 | Release date: | 2015-05-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.75 Å) | Cite: | Structures of potent anticancer compounds bound to tubulin. Protein Sci., 24, 2015
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1UTS
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![BU of 1uts by Molmil](/molmil-images/mine/1uts) | Designed HIV-1 TAR Binding Ligand | Descriptor: | N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2-PIPERAZIN-1-YLETHYL)AMINE, RNA (5'-(*GP*GP*CP*AP*GP*AP*UP*CP*UP*GP*AP*GP *CP*CP*UP*GP*GP*GP*AP*GP*CP*UP*CP*UP*CP*UP*GP*CP*C) -3') | Authors: | Davis, B, Murchie, A.I.H, Aboul-Ela, F, Karn, J. | Deposit date: | 2003-12-10 | Release date: | 2004-02-12 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structure-based drug design targeting an inactive RNA conformation: exploiting the flexibility of HIV-1 TAR RNA. J.Mol.Biol., 336, 2004
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4CQ6
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![BU of 4cq6 by Molmil](/molmil-images/mine/4cq6) | The crystal structure of the allene oxide cyclase 2 from Arabidopsis thaliana with bound inhibitor - vernolic acid | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid, ALLENE OXIDE CYCLASE 2, ... | Authors: | Terlecka, B.A, Pollmann, S, Hofmann, E. | Deposit date: | 2014-02-11 | Release date: | 2015-03-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Ligand-Bound Structures of the Aoc2 from A. Thaliana and the Implications for the Catalytic Mechanism To be Published
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4CQ7
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![BU of 4cq7 by Molmil](/molmil-images/mine/4cq7) | The crystal structure of the allene oxide cyclase 2 from Arabidopsis thaliana with bound product - OPDA | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 9S,13R-12-OXOPHYTODIENOIC ACID, ALLENE OXIDE CYCLASE 2, ... | Authors: | Terlecka, B.A, Pollmann, S, Hofmann, E. | Deposit date: | 2014-02-11 | Release date: | 2015-03-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Ligand-Bound Structures of the Aoc2 from A. Thaliana and the Implications for the Catalytic Mechanism To be Published
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1SZK
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![BU of 1szk by Molmil](/molmil-images/mine/1szk) | The structure of gamma-aminobutyrate aminotransferase mutant: E211S | Descriptor: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-aminobutyrate aminotransferase, ... | Authors: | Liu, W, Peterson, P.E, Langston, J.A, Jin, X, Fisher, A.J, Toney, M.D. | Deposit date: | 2004-04-05 | Release date: | 2005-03-01 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Kinetic and Crystallographic Analysis of Active Site Mutants of Escherichia coligamma-Aminobutyrate Aminotransferase. Biochemistry, 44, 2005
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7EL7
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![BU of 7el7 by Molmil](/molmil-images/mine/7el7) | NMR solution structure of the 1:1 complex of a quadruplex-duplex hybrid MYT1L and a platinum(II) ligand L1Pt(dien) | Descriptor: | G-quadruplex DNA MYT1L, Pt(diethylenetriamine)(2-(pyridin-4-ylmethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) | Authors: | Liu, L.-Y, Liu, W, Mao, Z.-W. | Deposit date: | 2021-04-08 | Release date: | 2021-12-15 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Spatial Matching Selectivity and Solution Structure of Organic-Metal Hybrid to Quadruplex-Duplex Hybrid. Angew.Chem.Int.Ed.Engl., 60, 2021
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1SVV
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4H9G
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![BU of 4h9g by Molmil](/molmil-images/mine/4h9g) | Probing EF-Tu with a very small brominated fragment library identifies the CCA pocket | Descriptor: | 5-bromofuran-2-carboxylic acid, AMMONIUM ION, Elongation factor Tu-A, ... | Authors: | Groftehauge, M.K, Therkelsen, M, Taaning, R.H, Skrydstrup, T, Morth, J.P, Nissen, P. | Deposit date: | 2012-09-24 | Release date: | 2013-09-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Identifying ligand-binding hot spots in proteins using brominated fragments. Acta Crystallogr.,Sect.F, 69, 2013
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3HUS
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![BU of 3hus by Molmil](/molmil-images/mine/3hus) | Crystal structure of recombinant gamma N308K fibrinogen fragment D with the peptide ligand Gly-Pro-Arg-Pro-amide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Fibrinogen alpha chain, ... | Authors: | Lord, S.T, Bowley, S.R, Okumura, N. | Deposit date: | 2009-06-15 | Release date: | 2009-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | Impaired protofibril formation in fibrinogen gammaN308K is due to altered D:D and "A:a" interactions. Biochemistry, 48, 2009
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3JZO
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![BU of 3jzo by Molmil](/molmil-images/mine/3jzo) | Human MDMX liganded with a 12mer peptide (pDI) | Descriptor: | POTASSIUM ION, Protein Mdm4, pDI peptide (12mer) | Authors: | Schonbrunn, E, Phan, J. | Deposit date: | 2009-09-23 | Release date: | 2009-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based design of high affinity peptides inhibiting the interaction of p53 with MDM2 and MDMX. J.Biol.Chem., 285, 2010
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4B4W
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![BU of 4b4w by Molmil](/molmil-images/mine/4b4w) | Crystal structure of Acinetobacter baumannii N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and an inhibitor | Descriptor: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, BIFUNCTIONAL PROTEIN FOLD, CHLORIDE ION, ... | Authors: | Eadsforth, T.C, Maluf, F.V, Hunter, W.N. | Deposit date: | 2012-08-01 | Release date: | 2012-08-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Acinetobacter Baumannii Fold Ligand Complexes; Potent Inhibitors of Folate Metabolism and a Re-Evaluation of the Ly374571 Structure. FEBS J., 279, 2012
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6KXX
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![BU of 6kxx by Molmil](/molmil-images/mine/6kxx) | Human PPAR alpha ligand binding domain in complex with a synthetic agonist (compound A) | Descriptor: | 1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid, PGC1alpha, Peroxisome proliferator-activated receptor alpha | Authors: | Yoshida, T, Tachibana, K, Oki, H, Doi, M, Fukuda, S, Yuzuriha, T, Tabata, R, Ishimoto, K, Kawahara, K, Ohkubo, T, Miyachi, H, Doi, T. | Deposit date: | 2019-09-14 | Release date: | 2020-05-20 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Basis for PPAR alpha Activation by 1H-pyrazolo-[3,4-b]pyridine Derivatives. Sci Rep, 10, 2020
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6ABK
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![BU of 6abk by Molmil](/molmil-images/mine/6abk) | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with TeocLys | Descriptor: | (2S)-2-azanyl-6-(trimethylsilylmethoxycarbonylamino)hexanoic acid, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Yanagisawa, T, Kuratani, M, Yokoyama, S. | Deposit date: | 2018-07-22 | Release date: | 2019-04-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase. Cell Chem Biol, 26, 2019
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6AB0
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![BU of 6ab0 by Molmil](/molmil-images/mine/6ab0) | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with pAmPyLys | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, N6-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine, ... | Authors: | Yanagisawa, T, Kuratani, M, Yokoyama, S. | Deposit date: | 2018-07-19 | Release date: | 2019-04-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.441 Å) | Cite: | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase. Cell Chem Biol, 26, 2019
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6KXY
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![BU of 6kxy by Molmil](/molmil-images/mine/6kxy) | Human PPAR alpha ligand binding domain in complex with a synthetic agonist (compound B) | Descriptor: | 6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid, PGC1alpha, Peroxisome proliferator-activated receptor alpha | Authors: | Yoshida, T, Tachibana, K, Oki, H, Doi, M, Fukuda, S, Yuzuriha, T, Tabata, R, Ishimoto, K, Kawahara, K, Ohkubo, T, Miyachi, H, Doi, T. | Deposit date: | 2019-09-14 | Release date: | 2020-05-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Basis for PPAR alpha Activation by 1H-pyrazolo-[3,4-b]pyridine Derivatives. Sci Rep, 10, 2020
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3NT4
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![BU of 3nt4 by Molmil](/molmil-images/mine/3nt4) | Crystal structure of myo-inositol dehydrogenase from Bacillus subtilis with bound cofactor NADH and inositol | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Inositol 2-dehydrogenase/D-chiro-inositol 3-dehydrogenase | Authors: | Van Straaten, K.E, Palmer, D.R.J, Sanders, D.A.R. | Deposit date: | 2010-07-02 | Release date: | 2010-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5001 Å) | Cite: | Structural investigation of myo-inositol dehydrogenase from Bacillus subtilis: implications for catalytic mechanism and inositol dehydrogenase subfamily classification. Biochem.J., 432, 2010
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3NTQ
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![BU of 3ntq by Molmil](/molmil-images/mine/3ntq) | |