5IKH
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![BU of 5ikh by Molmil](/molmil-images/mine/5ikh) | Tobacco 5-epi-aristolochene synthase M4 mutant with (-)-premnaspirodiene | Descriptor: | (2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene, 5-epi-aristolochene synthase, MAGNESIUM ION | Authors: | Koo, H.J, O'Maille, P.E, Louie, G.V, Bowman, M, Noel, J.P. | Deposit date: | 2016-03-03 | Release date: | 2016-10-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Biosynthetic potential of sesquiterpene synthases: product profiles of Egyptian Henbane premnaspirodiene synthase and related mutants. J.Antibiot., 69, 2016
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6EN4
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![BU of 6en4 by Molmil](/molmil-images/mine/6en4) | SF3b core in complex with a splicing modulator | Descriptor: | PHD finger-like domain-containing protein 5A, Splicing factor 3B subunit 1, Splicing factor 3B subunit 3, ... | Authors: | Cretu, C, Pena, V. | Deposit date: | 2017-10-04 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.08 Å) | Cite: | Structural Basis of Splicing Modulation by Antitumor Macrolide Compounds. Mol. Cell, 70, 2018
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5ICJ
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![BU of 5icj by Molmil](/molmil-images/mine/5icj) | Crystal structure of the Mycobacterium tuberculosis transcriptional repressor EthR2 in complex with BDM41420 | Descriptor: | 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one, Probable transcriptional regulatory protein | Authors: | Wohlkonig, A, Remaut, H, Tanina, A, Meyer, F, Willand, N, Baulard, A.R, Wintjens, R. | Deposit date: | 2016-02-23 | Release date: | 2017-04-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Reversion of antibiotic resistance in Mycobacterium tuberculosis by spiroisoxazoline SMARt-420. Science, 355, 2017
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7VBZ
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![BU of 7vbz by Molmil](/molmil-images/mine/7vbz) | Matrix arm of active state CI from Rotenone-NADH dataset | Descriptor: | (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one, (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ... | Authors: | Gu, J.K, Yang, M.J. | Deposit date: | 2021-09-01 | Release date: | 2022-04-06 | Method: | ELECTRON MICROSCOPY (2.4 Å) | Cite: | The coupling mechanism of mammalian mitochondrial complex I. Nat.Struct.Mol.Biol., 29, 2022
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3O9J
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![BU of 3o9j by Molmil](/molmil-images/mine/3o9j) | Influenza NA in complex with compound 5 | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 5-acetamido-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid, CALCIUM ION, ... | Authors: | Russell, R.J, Kerry, P.S. | Deposit date: | 2010-08-04 | Release date: | 2010-12-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.0002 Å) | Cite: | Novel sialic acid derivatives lock open the 150-loop of an influenza A virus group-1 sialidase. Nat Commun, 1, 2010
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5FF5
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![BU of 5ff5 by Molmil](/molmil-images/mine/5ff5) | Crystal Structure of SeMet PaaA | Descriptor: | GLYCEROL, NICKEL (II) ION, PaaA, ... | Authors: | Biernat, K.B, Redinbo, M.R. | Deposit date: | 2015-12-17 | Release date: | 2016-04-27 | Last modified: | 2016-05-18 | Method: | X-RAY DIFFRACTION (2.933 Å) | Cite: | Post-translational Claisen Condensation and Decarboxylation en Route to the Bicyclic Core of Pantocin A. J.Am.Chem.Soc., 138, 2016
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6CHW
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![BU of 6chw by Molmil](/molmil-images/mine/6chw) | Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942. | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, DIMETHYL SULFOXIDE, ... | Authors: | Larsen, N.A. | Deposit date: | 2018-02-23 | Release date: | 2018-03-21 | Last modified: | 2020-02-26 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer. Cancer Discov, 8, 2018
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6CIR
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![BU of 6cir by Molmil](/molmil-images/mine/6cir) | Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 oxime | Descriptor: | 6-oxime-17-(3-pyridyl)-androst-16-en-3-ol, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase | Authors: | Scott, E.E, Fehl, C. | Deposit date: | 2018-02-25 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.648 Å) | Cite: | Structure-Based Design of Inhibitors with Improved Selectivity for Steroidogenic Cytochrome P450 17A1 over Cytochrome P450 21A2. J. Med. Chem., 61, 2018
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3RND
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![BU of 3rnd by Molmil](/molmil-images/mine/3rnd) | |
3R5O
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![BU of 3r5o by Molmil](/molmil-images/mine/3r5o) | Crystal structure of the complex of bovine lactoperoxidase with 4-allyl-2-methoxyphenol at 2.6 A resolution | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Pandey, N, Singh, A.K, Singh, R.P, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2011-03-19 | Release date: | 2011-08-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of the complex of bovine lactoperoxidase with 4-allyl-2-methoxyphenol at 2.6 A resolution To be Published
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3R6T
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![BU of 3r6t by Molmil](/molmil-images/mine/3r6t) | Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid {(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl}-amide | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide, CHLORIDE ION, ... | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2011-03-22 | Release date: | 2012-02-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors. Acta Crystallogr.,Sect.D, 68, 2012
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3OKE
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![BU of 3oke by Molmil](/molmil-images/mine/3oke) | Crystal structure of S25-39 in complex with Ko | Descriptor: | S25-39 Fab (IgG1k) heavy chain, S25-39 Fab (IgG1k) light chain, ZINC ION, ... | Authors: | Blackler, R.J, Evans, S.V. | Deposit date: | 2010-08-24 | Release date: | 2011-04-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A Common NH53K Mutation in the Combining Site of Antibodies Raised against Chlamydial LPS Glycoconjugates Significantly Increases Avidity. Biochemistry, 50, 2011
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5GWO
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![BU of 5gwo by Molmil](/molmil-images/mine/5gwo) | Crystal structure of RCAR3:PP2C S265F/I267M with (+)-ABA | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ABA receptor RCAR3, MAGNESIUM ION, ... | Authors: | Han, S, Lee, S. | Deposit date: | 2016-09-12 | Release date: | 2017-09-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.816 Å) | Cite: | Modulation of ABA Signaling by Altering VxG Phi L Motif of PP2Cs in Oryza sativa. Mol Plant, 10, 2017
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3QTQ
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![BU of 3qtq by Molmil](/molmil-images/mine/3qtq) | CDK2 in complex with inhibitor RC-1-137 | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-23 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3R5M
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![BU of 3r5m by Molmil](/molmil-images/mine/3r5m) | Crystal structure of RXRalphaLBD complexed with the agonist magnolol | Descriptor: | 5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | Zhang, H, Chen, L, Chen, J, Hu, L, Jiang, H, Shen, X. | Deposit date: | 2011-03-18 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Molecular determinants of magnolol targeting both RXR(alpha) and PPAR(gamma). Plos One, 6, 2011
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3R8V
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![BU of 3r8v by Molmil](/molmil-images/mine/3r8v) | CDK2 in complex with inhibitor RC-1-135 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-24 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3R8U
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![BU of 3r8u by Molmil](/molmil-images/mine/3r8u) | CDK2 in complex with inhibitor RC-1-132 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-24 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3R8Z
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![BU of 3r8z by Molmil](/molmil-images/mine/3r8z) | CDK2 in complex with inhibitor RC-1-136 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-4-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-24 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3R6P
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![BU of 3r6p by Molmil](/molmil-images/mine/3r6p) | Crystal structure of abscisic acid-bound PYL10 | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL10 | Authors: | Sun, D.M, Wu, M.H, Wang, H.P, Zang, J.Y, Tian, C.L. | Deposit date: | 2011-03-22 | Release date: | 2011-12-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of abscisic acid-bound PYL10 To be Published
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3PCU
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![BU of 3pcu by Molmil](/molmil-images/mine/3pcu) | Crystal structure of human retinoic X receptor alpha ligand-binding domain complexed with LX0278 and SRC1 peptide | Descriptor: | 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | Zhang, H, Zhang, Y, Shen, H, Chen, J, Li, C, Chen, L, Hu, L, Jiang, H, Shen, X. | Deposit date: | 2010-10-22 | Release date: | 2011-11-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | (+)-Rutamarin as a Dual Inducer of Both GLUT4 Translocation and Expression Efficiently Ameliorates Glucose Homeostasis in Insulin-Resistant Mice. Plos One, 7, 2012
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3RI5
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![BU of 3ri5 by Molmil](/molmil-images/mine/3ri5) | C. elegans glutamate-gated chloride channel (GluCl) in complex with Fab, ivermectin and picrotoxin | Descriptor: | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Hibbs, R.E, Gouaux, E. | Deposit date: | 2011-04-12 | Release date: | 2011-05-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Principles of activation and permeation in an anion-selective Cys-loop receptor. Nature, 474, 2011
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3S0O
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![BU of 3s0o by Molmil](/molmil-images/mine/3s0o) | CDK2 in complex with inhibitor RC-1-138 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-05-13 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3RXW
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![BU of 3rxw by Molmil](/molmil-images/mine/3rxw) | KPC-2 carbapenemase in complex with PSR3-226 | Descriptor: | (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid, CITRIC ACID, Carbepenem-hydrolyzing beta-lactamase KPC | Authors: | Ke, W, van den Akker, F. | Deposit date: | 2011-05-10 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Crystal structures of KPC-2 {beta}-lactamase in complex with 3-nitrophenyl boronic acid and the penam sulfone PSR-3-226. Antimicrob.Agents Chemother., 56, 2012
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3RV9
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![BU of 3rv9 by Molmil](/molmil-images/mine/3rv9) | Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Ethyl R-Group | Descriptor: | 3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid, Isochorismate synthase/isochorismate-pyruvate lyase mbtI | Authors: | Chi, G, Bulloch, E.M.M, Manos-Turvey, A, Payne, R.J, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2011-05-06 | Release date: | 2012-05-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis Biochemistry, 51, 2012
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3S1F
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![BU of 3s1f by Molmil](/molmil-images/mine/3s1f) | Asp169Glu mutant of maize cytokinin oxidase/dehydrogenase complexed with N6-isopentenyladenine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokinin dehydrogenase 1, ... | Authors: | Kopecny, D, Briozzo, P, Morera, S. | Deposit date: | 2011-05-15 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Kinetic and structural investigation of the cytokinin oxidase/dehydrogenase active site. Febs J., 283, 2016
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