4A56
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![BU of 4a56 by Molmil](/molmil-images/mine/4a56) | Crystal structure of the type 2 secretion system pilotin from Klebsiella Oxytoca | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, PULLULANASE SECRETION PROTEIN PULS | Authors: | Tosi, T, Nickerson, N.N, Mollica, L, RingkjobingJensen, M, Blackledge, M, Baron, B, England, P, Pugsley, A.P, Dessen, A. | Deposit date: | 2011-10-24 | Release date: | 2011-12-07 | Last modified: | 2011-12-28 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Pilotin-Secretin Recognition in the Type II Secretion System of Klebsiella Oxytoca. Mol.Microbiol, 82, 2011
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8OG9
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![BU of 8og9 by Molmil](/molmil-images/mine/8og9) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 4 | Descriptor: | 5-[1-(4-chlorophenyl)cyclopropyl]imidazo[2,1-a]isoquinoline, DDB1- and CUL4-associated factor 1 | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.945 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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8OGA
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![BU of 8oga by Molmil](/molmil-images/mine/8oga) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 6 | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline, DDB1- and CUL4-associated factor 1, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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6QBX
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![BU of 6qbx by Molmil](/molmil-images/mine/6qbx) | Ovine respiratory supercomplex I+III2 closed class. | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Acyl carrier protein, ... | Authors: | Letts, J.A, Sazanov, L.A. | Deposit date: | 2018-12-24 | Release date: | 2019-08-21 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk. Mol.Cell, 75, 2019
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8OGB
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![BU of 8ogb by Molmil](/molmil-images/mine/8ogb) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 8 | Descriptor: | 1,2-ETHANEDIOL, DDB1- and CUL4-associated factor 1, DIMETHYL SULFOXIDE, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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6Q0D
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![BU of 6q0d by Molmil](/molmil-images/mine/6q0d) | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | Authors: | Dranow, D.M, Davies, D.R. | Deposit date: | 2019-08-01 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties. J.Med.Chem., 63, 2020
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6PZ7
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![BU of 6pz7 by Molmil](/molmil-images/mine/6pz7) | GH5-4 broad specificity endoglucanase from Clostridium acetobutylicum | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Endoglucanase family 5 | Authors: | Bianchetti, C.M, Bingman, C.A, Fox, B.G. | Deposit date: | 2019-07-31 | Release date: | 2020-08-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | A structural and kinetic survey of GH5_4 endoglucanases reveals determinants of broad substrate specificity and opportunities for biomass hydrolysis. J.Biol.Chem., 295, 2020
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6Q1P
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![BU of 6q1p by Molmil](/molmil-images/mine/6q1p) | Glucocerebrosidase in complex with pharmacological chaperone norIMX8 | Descriptor: | (2S,3S,4S,5R)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Vickers, C, Withers, S.G, Boraston, A.B. | Deposit date: | 2019-08-05 | Release date: | 2020-08-19 | Method: | X-RAY DIFFRACTION (2.796 Å) | Cite: | Pharmacological chaperones for GCase that switch conformation with pH enhance enzyme levels in Gaucher animal models. To Be Published
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6Q2C
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![BU of 6q2c by Molmil](/molmil-images/mine/6q2c) | Domain-swapped dimer of Acanthamoeba castellanii CYP51 | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Obtusifoliol 14alphademethylase, ... | Authors: | Sharma, V, Podust, L.M. | Deposit date: | 2019-08-07 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole. Mol.Pharmacol., 98, 2020
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6Q3B
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![BU of 6q3b by Molmil](/molmil-images/mine/6q3b) | CDK2 in complex with FragLite2 | Descriptor: | 4-IODOPYRAZOLE, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-04 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q49
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![BU of 6q49 by Molmil](/molmil-images/mine/6q49) | CDK2 in complex with FragLite6 | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q3C
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![BU of 6q3c by Molmil](/molmil-images/mine/6q3c) | CDK2 in complex with FragLite1 | Descriptor: | 4-bromo-1H-pyrazole, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-04 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q3Q
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![BU of 6q3q by Molmil](/molmil-images/mine/6q3q) | Arabidopsis OM64 TPR domain | Descriptor: | GLY-SER-LYS-MET-GLU-GLU-VAL-ASP, GLYCEROL, Outer envelope protein 64, ... | Authors: | Schwenkert, S. | Deposit date: | 2018-12-04 | Release date: | 2018-12-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Phosphorylation of the outer membrane mitochondrial protein OM64 influences protein import into mitochondria. Mitochondrion, 44, 2019
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6Y1I
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![BU of 6y1i by Molmil](/molmil-images/mine/6y1i) | |
6Q4G
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![BU of 6q4g by Molmil](/molmil-images/mine/6q4g) | CDK2 in complex with FragLite37 | Descriptor: | 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q64
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![BU of 6q64 by Molmil](/molmil-images/mine/6q64) | BT1044SeMet E190Q | Descriptor: | Endoglycosidase | Authors: | Basle, A, Paterson, N, Crouch, L, Bolam, D. | Deposit date: | 2018-12-10 | Release date: | 2019-05-08 | Last modified: | 2019-09-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Complex N-glycan breakdown by gut Bacteroides involves an extensive enzymatic apparatus encoded by multiple co-regulated genetic loci. Nat Microbiol, 4, 2019
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6Q6F
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![BU of 6q6f by Molmil](/molmil-images/mine/6q6f) | Crystal structure of IDH1 R132H in complex with HMS101 | Descriptor: | (2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine, Isocitrate dehydrogenase [NADP] cytoplasmic | Authors: | Chaturvedi, A, Goparaju, R, Gupta, C, Kluenemann, T, Araujo Cruz, M.M, Kloos, A, Goerlich, K, Schottmann, R, Struys, E.A, Ganser, A, Preller, M, Heuser, M. | Deposit date: | 2018-12-10 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | In vivo efficacy of mutant IDH1 inhibitor HMS-101 and structural resolution of distinct binding site. Leukemia, 34, 2020
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6YN1
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![BU of 6yn1 by Molmil](/molmil-images/mine/6yn1) | Crystal structure of histone chaperone APLF acidic domain bound to the histone H2A-H2B-H3-H4 octamer | Descriptor: | Aprataxin and PNK-like factor, CHLORIDE ION, GLYCEROL, ... | Authors: | Corbeski, I, Guo, X, Van Ingen, H, Sixma, T.K. | Deposit date: | 2020-04-10 | Release date: | 2021-11-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Chaperoning of the histone octamer by the acidic domain of DNA repair factor APLF. Sci Adv, 8, 2022
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8DMG
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![BU of 8dmg by Molmil](/molmil-images/mine/8dmg) | CYP102A1 in Closed Conformation | Descriptor: | 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole, Bifunctional cytochrome P450/NADPH--P450 reductase, FLAVIN MONONUCLEOTIDE, ... | Authors: | Su, M, Xu, H. | Deposit date: | 2022-07-08 | Release date: | 2023-07-19 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Insight into the conformational dynamics of cytochrome P450 CYP102A1 enzyme using Cryo-EM To Be Published
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8DME
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![BU of 8dme by Molmil](/molmil-images/mine/8dme) | CYP102A1 in Open Conformation | Descriptor: | 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole, Bifunctional cytochrome P450/NADPH--P450 reductase, FLAVIN MONONUCLEOTIDE, ... | Authors: | Su, M, Xu, H. | Deposit date: | 2022-07-08 | Release date: | 2023-07-19 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (6.5 Å) | Cite: | Insight into the conformational dynamics of cytochrome P450 CYP102A1 enzyme using Cryo-EM To Be Published
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3ZD0
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![BU of 3zd0 by Molmil](/molmil-images/mine/3zd0) | The Solution Structure of Monomeric Hepatitis C Virus p7 Yields Potent Inhibitors of Virion Release | Descriptor: | P7 PROTEIN | Authors: | Foster, T.L, Sthompson, G, Kalverda, A.P, Kankanala, J, Thompson, J, Barker, A.M, Clarke, D, Noerenberg, M, Pearson, A.R, Rowlands, D.J, Homans, S.W, Harris, M, Foster, R, Griffin, S.D.C. | Deposit date: | 2012-11-23 | Release date: | 2013-09-04 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Structure-Guided Design Affirms Inhibitors of Hepatitis C Virus P7 as a Viable Class of Antivirals Targeting Virion Release Hepatology, 59, 2014
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6QAP
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![BU of 6qap by Molmil](/molmil-images/mine/6qap) | |
6QC4
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![BU of 6qc4 by Molmil](/molmil-images/mine/6qc4) | Ovine respiratory supercomplex I+III2 open class 3 | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Acyl carrier protein, Cytochrome b, ... | Authors: | Letts, J.A, Sazanov, L.A. | Deposit date: | 2018-12-26 | Release date: | 2019-08-21 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk. Mol.Cell, 75, 2019
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2WRU
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![BU of 2wru by Molmil](/molmil-images/mine/2wru) | Semi-synthetic highly active analogue of human insulin NMeAlaB26-DTI- NH2 | Descriptor: | ACETATE ION, INSULIN A CHAIN, INSULIN B CHAIN | Authors: | Brzozowski, A.M, Jiracek, J, Zakova, L, Antolikova, E, Watson, C.J, Turkenburg, J.P, Dodson, G.G. | Deposit date: | 2009-09-02 | Release date: | 2010-02-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Implications for the Active Form of Human Insulin Based on the Structural Convergence of Highly Active Hormone Analogues. Proc.Natl.Acad.Sci.USA, 107, 2010
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6Q1M
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![BU of 6q1m by Molmil](/molmil-images/mine/6q1m) | Crystal structure of the wheat dwarf virus Rep domain | Descriptor: | GLYCEROL, Replication-associated protein | Authors: | Litzau, L.A, Everett, B.A, Evans III, R.L, Shi, K, Tompkins, K, Gordon, W.R. | Deposit date: | 2019-08-05 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystal structure of the Wheat dwarf virus Rep domain. Acta Crystallogr.,Sect.F, 75, 2019
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