5FMG
| Structure and function based design of Plasmodium-selective proteasome inhibitors | Descriptor: | (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide, BETA3 PROTEASOME SUBUNIT, PUTATIVE, ... | Authors: | Li, H, O'Donoghue, A.J, van der Linden, W.A, Xie, S.C, Yoo, E, Foe, I.T, Tilley, L, Craik, C.S, da Fonseca, P.C.A, Bogyo, M. | Deposit date: | 2015-11-04 | Release date: | 2016-03-02 | Last modified: | 2017-08-23 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structure and Function Based Design of Plasmodium-Selective Proteasome Inhibitors Nature, 530, 2016
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5HG8
| EGFR (L858R, T790M, V948R) in complex with N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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3P99
| Sterol 14alpha-demethylase (CYP51) from Trypanosoma brucei in complex with delta7-14alpha-methylene-cyclopropyl-dihydrolanosterol | Descriptor: | (3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha-demethylase | Authors: | Lepesheva, G.I, Hargrove, T.Y, Waterman, M.R, Wawrzak, Z. | Deposit date: | 2010-10-16 | Release date: | 2011-11-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural complex of sterol 14alpha-demethylase (CYP51) with 14alpha-methylenecyclopropyl-delta7-24, 25-dihydrolanosterol J.Lipid Res., 53, 2012
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3PBT
| Crystal structure of PBP3 complexed with MC-1 | Descriptor: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate, Penicillin-binding protein 3 | Authors: | Han, S, Evdokimov, A. | Deposit date: | 2010-10-20 | Release date: | 2010-12-22 | Last modified: | 2012-02-08 | Method: | X-RAY DIFFRACTION (1.641 Å) | Cite: | Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa. Proc.Natl.Acad.Sci.USA, 107, 2010
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6BI8
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5HWH
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5ESU
| Crystal Structure of M. tuberculosis MenD bound to Mg2+ and Covalent Intermediate II (a ThDP + de-carboxylated 2-oxoglutarate + Isochorismate adduct) | Descriptor: | (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl (phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, BETA-MERCAPTOETHANOL, ... | Authors: | Johnston, J.M, Jirgis, E.N.M, Bashiri, G, Bulloch, E.M.M, Baker, E.N. | Deposit date: | 2015-11-17 | Release date: | 2016-06-22 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Views along the Mycobacterium tuberculosis MenD Reaction Pathway Illuminate Key Aspects of Thiamin Diphosphate-Dependent Enzyme Mechanisms. Structure, 24, 2016
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3O9K
| Influenza NA in complex with compound 6 | Descriptor: | 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid, Neuraminidase | 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 (2.4945 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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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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5HDR
| Crystal structure of a bacterial fucosidase with iminocyclitol (2S,3S,4R,5S)-3,4-dihydroxy-2-ethynyl-5-methylpyrrolidine | Descriptor: | Alpha-L-fucosidase, IMIDAZOLE, SULFATE ION, ... | Authors: | Wright, D.W, Davies, G.J. | Deposit date: | 2016-01-05 | Release date: | 2016-02-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of a bacterial fucosidase with iminocyclitol (2S,3S,4R,5S)-3,4-dihydroxy-2-ethynyl-5-methylpyrrolidine To Be Published
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3OPP
| ESBL R164S mutant of SHV-1 beta-lactamase complexed with SA2-13 | Descriptor: | (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | Sampson, J.M, van den Akker, F. | Deposit date: | 2010-09-01 | Release date: | 2011-07-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ligand-dependent disorder of the Omega loop observed in extended-spectrum SHV-type beta-lactamase. Antimicrob.Agents Chemother., 55, 2011
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3OQU
| Crystal structure of native abscisic acid receptor PYL9 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, Abscisic acid receptor PYL9 | Authors: | Zhang, X, Zhang, Q, Chen, Z. | Deposit date: | 2010-09-04 | Release date: | 2011-09-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structural Insights into the Abscisic Acid Stereospecificity by the ABA Receptors PYR/PYL/RCAR Plos One, 8, 2013
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6BK3
| Crystal structure of Os79 from O. sativa in complex with UDP and deoxynivalenol-3-glucoside (glucose moitey not resolved) | Descriptor: | (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one, UDP-glycosyltransferase 79, URIDINE-5'-DIPHOSPHATE | Authors: | Wetterhorn, K, Gabardi, K, Rayment, I. | Deposit date: | 2017-11-07 | Release date: | 2017-11-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Determinants and Expansion of Specificity in a Trichothecene UDP-Glucosyltransferase from Oryza sativa. Biochemistry, 56, 2017
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5HG5
| EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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6RLR
| Crystal structure of CD9 large extracellular loop | Descriptor: | CD9 antigen | Authors: | Neviani, V, Kroon-Batenburg, L, Lutz, M, Pearce, N.M, Pos, W, Schotte, R, Spits, H, Gros, P. | Deposit date: | 2019-05-02 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Implications for tetraspanin-enriched microdomain assembly based on structures of CD9 with EWI-F. Life Sci Alliance, 3, 2020
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6C6P
| Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 | Descriptor: | (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Padyana, A.K, Jin, L. | Deposit date: | 2018-01-19 | Release date: | 2019-01-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure and inhibition mechanism of the catalytic domain of human squalene epoxidase. Nat Commun, 10, 2019
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3REO
| Monolignol O-methyltransferase (MOMT) | Descriptor: | (Iso)eugenol O-methyltransferase, 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Bhuiya, M.W, Liu, C.J. | Deposit date: | 2011-04-04 | Release date: | 2012-03-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Monolignol O-methyltransferase (MOMT) To be Published
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5HWG
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3QQK
| CDK2 in complex with inhibitor L4 | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-15 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3R5N
| Crystal structure of PPARgammaLBD complexed with the agonist magnolol | Descriptor: | 5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol, Peroxisome proliferator-activated receptor gamma | 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 Å) | Cite: | Molecular determinants of magnolol targeting both RXR(alpha) and PPAR(gamma). Plos One, 6, 2011
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6CBY
| Crystal structure of human SET and MYND Domain Containing protein 2 with MTF9975 | Descriptor: | N-lysine methyltransferase SMYD2, ZINC ION, [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone | Authors: | ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-05 | Release date: | 2018-03-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase. J.Med.Chem., 62, 2019
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6SSZ
| Structure of the Plasmodium falciparum falcipain 2 protease in complex with an (E)-chalcone inhibitor. | Descriptor: | (~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one, Cysteine proteinase falcipain 2a | Authors: | Machin, J, Kantsadi, A, Vakonakis, I. | Deposit date: | 2019-09-09 | Release date: | 2019-12-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | The complex of Plasmodium falciparum falcipain-2 protease with an (E)-chalcone-based inhibitor highlights a novel, small, molecule-binding site. Malar.J., 18, 2019
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5ZPU
| LFS829 in complex with CRM1-Ran-RanBP1 | Descriptor: | (Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol, CHLORIDE ION, Exportin-1,Exportin-1, ... | Authors: | Sun, Q, Lei, Y. | Deposit date: | 2018-04-16 | Release date: | 2019-04-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | To be published To Be Published
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3RND
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6QLJ
| Crystal structure of F181Q UbiX in complex with an oxidised N5-C1' adduct derived from DMAP | Descriptor: | 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol, Flavin prenyltransferase UbiX, PHOSPHATE ION, ... | Authors: | Marshall, S.A, Leys, D. | Deposit date: | 2019-02-01 | Release date: | 2019-06-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry. Nat Commun, 10, 2019
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