4LUS
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![BU of 4lus by Molmil](/molmil-images/mine/4lus) | alanine racemase [Clostridium difficile 630] | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, Alanine racemase, GLYCEROL | Authors: | Asojo, O.A. | Deposit date: | 2013-07-25 | Release date: | 2014-06-04 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and biochemical analyses of alanine racemase from the multidrug-resistant Clostridium difficile strain 630. Acta Crystallogr.,Sect.D, 70, 2014
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4ELG
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![BU of 4elg by Molmil](/molmil-images/mine/4elg) | Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2 -en-1-one, (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one, CALCIUM ION, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-04-10 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase. Biochim.Biophys.Acta, 1834, 2013
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7LBC
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![BU of 7lbc by Molmil](/molmil-images/mine/7lbc) | Structure of human GGT1 in complex with Lnt2-65 compound | Descriptor: | (2R)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Terzyan, S.S, Hanigan, M. | Deposit date: | 2021-01-07 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Design and evaluation of novel analogs of 2-amino-4-boronobutanoic acid (ABBA) as inhibitors of human gamma-glutamyl transpeptidase. Bioorg.Med.Chem., 73, 2022
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6CN9
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![BU of 6cn9 by Molmil](/molmil-images/mine/6cn9) | Crystal structure of the Kinase domain of WNK1 | Descriptor: | GLYCEROL, SULFATE ION, Serine/threonine-protein kinase WNK1 | Authors: | Akella, R, Goldsmith, E.J. | Deposit date: | 2018-03-07 | Release date: | 2019-03-27 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of the kinase domain of WNK1, a kinase that causes a hereditary form of hypertension. Structure, 12, 2004
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7M26
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![BU of 7m26 by Molmil](/molmil-images/mine/7m26) | Human carbonic anhydrase II in complex with pioglitazone | Descriptor: | (5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | Authors: | Mueller, S.L, Peat, T.S. | Deposit date: | 2021-03-16 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The Glitazone Class of Drugs as Carbonic Anhydrase Inhibitors-A Spin-Off Discovery from Fragment Screening. Molecules, 26, 2021
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4EG5
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![BU of 4eg5 by Molmil](/molmil-images/mine/4eg5) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1312 | Descriptor: | 2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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7M23
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![BU of 7m23 by Molmil](/molmil-images/mine/7m23) | Human carbonic anhydrase II in complex with troglitazone | Descriptor: | (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE, Carbonic anhydrase 2, ZINC ION | Authors: | Mueller, S.L, Peat, T.S. | Deposit date: | 2021-03-16 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The Glitazone Class of Drugs as Carbonic Anhydrase Inhibitors-A Spin-Off Discovery from Fragment Screening. Molecules, 26, 2021
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4LY9
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![BU of 4ly9 by Molmil](/molmil-images/mine/4ly9) | Human GKRP complexed to AMG-1694 [(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol] and sorbitol-6-phosphate | Descriptor: | (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | Authors: | Jordan, S.R. | Deposit date: | 2013-07-30 | Release date: | 2013-11-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Antidiabetic effects of glucokinase regulatory protein small-molecule disruptors. Nature, 504, 2013
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6FUG
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![BU of 6fug by Molmil](/molmil-images/mine/6fug) | Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol | Descriptor: | 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol, Complement factor D | Authors: | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | Deposit date: | 2018-02-27 | Release date: | 2018-06-06 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D. ACS Med Chem Lett, 9, 2018
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7LQ1
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![BU of 7lq1 by Molmil](/molmil-images/mine/7lq1) | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 28 | Descriptor: | CHLORIDE ION, N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Lesburg, C.A, Augustin, M. | Deposit date: | 2021-02-12 | Release date: | 2022-02-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Discovery of a new series of PI3K-delta inhibitors from Virtual Screening. Bioorg.Med.Chem.Lett., 42, 2021
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6FV5
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![BU of 6fv5 by Molmil](/molmil-images/mine/6fv5) | QTRT2, the non-catalytic subunit of murine tRNA-Guanine Transglycosylase | Descriptor: | DI(HYDROXYETHYL)ETHER, MALONATE ION, Queuine tRNA-ribosyltransferase accessory subunit 2, ... | Authors: | Behrens, C, Heine, A, Reuter, K. | Deposit date: | 2018-03-01 | Release date: | 2018-06-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.179 Å) | Cite: | Homodimer Architecture of QTRT2, the Noncatalytic Subunit of the Eukaryotic tRNA-Guanine Transglycosylase. Biochemistry, 57, 2018
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7LQD
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![BU of 7lqd by Molmil](/molmil-images/mine/7lqd) | Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor | Descriptor: | 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, Dual specificity protein kinase TTK or monopolar spindle 1 kinase, GLYCEROL, ... | Authors: | Santiago, A.S, dos Reis, C.V, Serafim, R.A.M, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2021-02-13 | Release date: | 2022-02-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor. J.Med.Chem., 65, 2022
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7M24
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4M15
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![BU of 4m15 by Molmil](/molmil-images/mine/4m15) | |
4M0Y
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![BU of 4m0y by Molmil](/molmil-images/mine/4m0y) | |
6CWO
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![BU of 6cwo by Molmil](/molmil-images/mine/6cwo) | |
7LUB
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6G3Y
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![BU of 6g3y by Molmil](/molmil-images/mine/6g3y) | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH5675 | Descriptor: | 4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide, ACETATE ION, N-glycosylase/DNA lyase, ... | Authors: | Masuyer, G, Helleday, T, Stenmark, P. | Deposit date: | 2018-03-26 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Small-molecule inhibitor of OGG1 suppresses proinflammatory gene expression and inflammation. Science, 362, 2018
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7LD9
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![BU of 7ld9 by Molmil](/molmil-images/mine/7ld9) | Structure of human GGT1 in complex with ABBA | Descriptor: | (2R)-2-amino-4-boronobutanoic acid, (2S)-2-amino-4-boronobutanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Terzyan, S.S, Hanigan, M. | Deposit date: | 2021-01-12 | Release date: | 2022-02-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Design and evaluation of novel analogs of 2-amino-4-boronobutanoic acid (ABBA) as inhibitors of human gamma-glutamyl transpeptidase. Bioorg.Med.Chem., 73, 2022
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4DOS
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![BU of 4dos by Molmil](/molmil-images/mine/4dos) | Human Nuclear Receptor Liver Receptor Homologue-1, LRH-1, Bound to DLPC and a Fragment of TIF-2 | Descriptor: | DIUNDECYL PHOSPHATIDYL CHOLINE, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2, ... | Authors: | Musille, P.M, Ortlund, E.A. | Deposit date: | 2012-02-10 | Release date: | 2012-04-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Antidiabetic phospholipid-nuclear receptor complex reveals the mechanism for phospholipid-driven gene regulation. Nat.Struct.Mol.Biol., 19, 2012
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4DBW
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![BU of 4dbw by Molmil](/molmil-images/mine/4dbw) | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 2'-desmethyl-indomethacin | Descriptor: | Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid | Authors: | Chen, M, Christianson, D.W, Marnett, L.J, Penning, T.M. | Deposit date: | 2012-01-16 | Release date: | 2013-03-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.802 Å) | Cite: | Development of potent and selective indomethacin analogues for the inhibition of AKR1C3 (Type 5 17 beta-hydroxysteroid dehydrogenase/prostaglandin F synthase) in castrate-resistant prostate cancer. J.Med.Chem., 56, 2013
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6BNV
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6FTW
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![BU of 6ftw by Molmil](/molmil-images/mine/6ftw) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-048 | Descriptor: | 1,2-ETHANEDIOL, 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2018-02-24 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors. Bioorg.Med.Chem., 27, 2019
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4MAN
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![BU of 4man by Molmil](/molmil-images/mine/4man) | Bcl_2-Navitoclax Analog (with Indole) Complex | Descriptor: | 4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide, Apoptosis regulator Bcl-2 | Authors: | Park, C.H. | Deposit date: | 2013-08-16 | Release date: | 2014-01-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets. NAT.MED. (N.Y.), 19, 2013
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3MY0
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![BU of 3my0 by Molmil](/molmil-images/mine/3my0) | Crystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN-193189 | Descriptor: | 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Serine/threonine-protein kinase receptor R3 | Authors: | Chaikuad, A, Alfano, I, Cooper, C, Mahajan, P, Daga, N, Sanvitale, C, Fedorov, O, Petrie, K, Savitsky, P, Gileadi, O, Sethi, R, Krojer, T, Muniz, J.R.C, Pike, A.C.W, Vollmar, M, Carpenter, C.P, Ugochukwu, E, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | Deposit date: | 2010-05-08 | Release date: | 2010-07-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | A small molecule targeting ALK1 prevents Notch cooperativity and inhibits functional angiogenesis. Angiogenesis, 18, 2015
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