6HHG
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![BU of 6hhg by Molmil](/molmil-images/mine/6hhg) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chem Sci, 10, 2019
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6F2C
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![BU of 6f2c by Molmil](/molmil-images/mine/6f2c) | Methylglyoxal synthase MgsA from Bacillus subtilis | Descriptor: | CHLORIDE ION, GLYCEROL, Methylglyoxal synthase | Authors: | Dickmanns, A, Neumann, P, Ficner, R. | Deposit date: | 2017-11-24 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structural basis for the regulatory interaction of the methylglyoxal synthase MgsA with the carbon flux regulator Crh inBacillus subtilis. J. Biol. Chem., 293, 2018
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6EWK
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![BU of 6ewk by Molmil](/molmil-images/mine/6ewk) | T. californica AChE in complex with a 3-hydroxy-2-pyridine aldoxime. | Descriptor: | 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | de la Mora, E, Weik, M, Braiki, A, Mougeot, R, Jean, L, Renard, P.I. | Deposit date: | 2017-11-04 | Release date: | 2018-11-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration. Chemistry, 24, 2018
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4NYF
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![BU of 4nyf by Molmil](/molmil-images/mine/4nyf) | HIV integrase in complex with inhibitor | Descriptor: | (2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid, CADMIUM ION, Integrase | Authors: | Coulombe, R, Fader, L. | Deposit date: | 2013-12-10 | Release date: | 2014-06-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV-1. ACS Med Chem Lett, 5, 2014
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6F78
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![BU of 6f78 by Molmil](/molmil-images/mine/6f78) | Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid | Descriptor: | 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one, Aldo-keto reductase family 1 member C3, CHLORIDE ION, ... | Authors: | Goyal, P, Wahlgren, W.Y, Friemann, R. | Deposit date: | 2017-12-07 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid. Eur J Med Chem, 150, 2018
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6F2U
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![BU of 6f2u by Molmil](/molmil-images/mine/6f2u) | Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid | Descriptor: | 3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Goyal, P, Wahlgren, W.Y, Friemann, R. | Deposit date: | 2017-11-27 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid. Eur J Med Chem, 150, 2018
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2BUN
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![BU of 2bun by Molmil](/molmil-images/mine/2bun) | Solution structure of the BLUF domain of AppA 5-125 | Descriptor: | APPA, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Grinstead, J.S, Hsu, S.-T, Laan, W, Bonvin, A.M.J.J, Hellingwerf, K.J, Boelens, R, Kaptein, R. | Deposit date: | 2005-06-15 | Release date: | 2005-12-07 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | The solution structure of the AppA BLUF domain: insight into the mechanism of light-induced signaling. Chembiochem, 7, 2006
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4CL3
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![BU of 4cl3 by Molmil](/molmil-images/mine/4cl3) | 1.70 A resolution structure of the malate dehydrogenase from Chloroflexus aurantiacus | Descriptor: | ACETATE ION, CADMIUM ION, CHLORIDE ION, ... | Authors: | Talon, R, Madern, D, Girard, E. | Deposit date: | 2014-01-11 | Release date: | 2014-02-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.699 Å) | Cite: | An Experimental Point of View on Hydration/Solvation in Halophilic Proteins. Front.Microbiol., 5, 2014
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3TV3
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6FTI
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![BU of 6fti by Molmil](/molmil-images/mine/6fti) | Cryo-EM Structure of the Mammalian Oligosaccharyltransferase Bound to Sec61 and the Programmed 80S Ribosome | Descriptor: | 28S rRNA, 5.8S ribosomal RNA, 5S ribosomal RNA, ... | Authors: | Braunger, K, Becker, T, Beckmann, R. | Deposit date: | 2018-02-22 | Release date: | 2018-03-21 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Structural basis for coupling protein transport and N-glycosylation at the mammalian endoplasmic reticulum. Science, 360, 2018
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5FXS
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![BU of 5fxs by Molmil](/molmil-images/mine/5fxs) | IGFR-1R complex with a pyrimidine inhibitor. | Descriptor: | 2-[4-[4-[[(6Z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1H-pyrimidin-2-yl]amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-N,N-dimethyl-ethanamide, ACETATE ION, INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR | Authors: | Degorce, S, Boyd, S, Curwen, J, Ducray, R, Halsall, C, Jones, C, Lach, F, Lenz, E, Pass, M, Pass, S, Trigwell, C, Norman, R, Phillips, C. | Deposit date: | 2016-03-02 | Release date: | 2016-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a Potent, Selective, Orally Bioavailable, and Efficacious Novel 2-(Pyrazol-4-ylamino)-pyrimidine Inhibitor of the Insulin-like Growth Factor-1 Receptor (IGF-1R). J. Med. Chem., 59, 2016
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6FWZ
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![BU of 6fwz by Molmil](/molmil-images/mine/6fwz) | Crystal structure of human UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase (DPAGT1) (V264G mutant) in complex with UDP-GlcNAc | Descriptor: | (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, MAGNESIUM ION, UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, ... | Authors: | Pike, A.C.W, Dong, Y.Y, Chu, A, Tessitore, A, Goubin, S, Dong, L, Mukhopadhyay, S, Mahajan, P, Chalk, R, Berridge, G, Wang, D, Kupinska, K, Belaya, K, Beeson, D, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-07 | Release date: | 2018-07-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structures of DPAGT1 Explain Glycosylation Disease Mechanisms and Advance TB Antibiotic Design. Cell, 175, 2018
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6I82
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![BU of 6i82 by Molmil](/molmil-images/mine/6i82) | Crystal structure of partially phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018412 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FORMIC ACID, ... | Authors: | Burschowsky, D, Seewooruthun, C, Bayliss, R, Carr, M.D, Echalier, A, Jordan, A.M. | Deposit date: | 2018-11-19 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase. Acs Med.Chem.Lett., 11, 2020
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3M16
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![BU of 3m16 by Molmil](/molmil-images/mine/3m16) | Structure of a Transaldolase from Oleispira antarctica | Descriptor: | Transaldolase | Authors: | Singer, A.U, Kagan, O, Zhang, R, Joachimiak, A, Edwards, A.M, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2010-03-04 | Release date: | 2010-06-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Genome sequence and functional genomic analysis of the oil-degrading bacterium Oleispira antarctica. Nat Commun, 4, 2013
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6COA
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![BU of 6coa by Molmil](/molmil-images/mine/6coa) | 1.2 A Structure of Thaumatin Crystallized in Gel | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | Authors: | Sauter, C, Lorber, B, Shabalin, I.G, Porebski, P.J, Brzezinski, D, Giege, R. | Deposit date: | 2018-03-12 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Towards atomic resolution with crystals grown in gel: the case of thaumatin seen at room temperature. Proteins, 48, 2002
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6TIV
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![BU of 6tiv by Molmil](/molmil-images/mine/6tiv) | Crystal structure of the SVS_A2 protein (205-DREMH-209 /205-AQDLE-209 mutant) from ancestral sequence reconstruction at 2.38 A resolution | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, SVS variant AT2, ... | Authors: | Rudraraju, R, Schnell, R, Schneider, G. | Deposit date: | 2019-11-22 | Release date: | 2020-12-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Engineering of Ancestors as a Tool to Elucidate Structure, Mechanism, and Specificity of Extant Terpene Cyclase. J.Am.Chem.Soc., 143, 2021
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6IFF
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![BU of 6iff by Molmil](/molmil-images/mine/6iff) | Crystal structure of M1 zinc metallopeptidase E323A mutant from Deinococcus radiodurans | Descriptor: | SODIUM ION, TYROSINE, ZINC ION, ... | Authors: | Agrawal, R, Kumar, A, Kumar, A, Gaur, N.K, Makde, R.D. | Deposit date: | 2018-09-20 | Release date: | 2019-09-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structural basis for the unusual substrate specificity of unique two-domain M1 metallopeptidase. Int.J.Biol.Macromol., 147, 2020
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2DXR
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![BU of 2dxr by Molmil](/molmil-images/mine/2dxr) | Crystal structure of the complex formed between C-terminal half of bovine lactoferrin and sorbitol at 2.85 A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, FE (III) ION, ... | Authors: | Mir, R, Prem kumar, R, Sinha, M, Singh, N, Sharma, S, Bhushan, A, Kaur, P, Singh, T.P. | Deposit date: | 2006-08-30 | Release date: | 2006-09-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Crystal structure of the complex formed between C-terminal half of bovine lactoferrin and sorbitol at 2.85 A resolution To be Published
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6HC7
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![BU of 6hc7 by Molmil](/molmil-images/mine/6hc7) | The crystal structure of BSAP, a zinc aminopeptidase from Bacillus subtilis (medium resolution) | Descriptor: | ACETATE ION, Aminopeptidase Y (Arg Lys Leu preference), CHLORIDE ION, ... | Authors: | Alhadeff, R, Lansky, S, Feinberg, H, Shoham, Y, Shoham, G. | Deposit date: | 2018-08-14 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The crystal structure of BSAP, a zinc aminopeptidase from Bacillus subtilis (medium resolution) To Be Published
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6TJZ
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2DYX
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![BU of 2dyx by Molmil](/molmil-images/mine/2dyx) | Structure of the complex of lactoferrin C-lobe with melibiose at 2.0 A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, FE (III) ION, ... | Authors: | Mir, R, Prem kumar, R, Sinha, M, Singh, N, Sharma, S, Kaur, P, Bhushan, A, Singh, T.P. | Deposit date: | 2006-09-19 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of the complex of lactoferrin C-lobe with melibiose at 2.0 A resolution To be Published
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6FM9
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![BU of 6fm9 by Molmil](/molmil-images/mine/6fm9) | Crystal structure of human UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase (DPAGT1) | Descriptor: | (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase | Authors: | Pike, A.C.W, Dong, Y.Y, Chu, A, Tessitore, A, Goubin, S, Dong, L, Mukhopadhyay, S, Mahajan, P, Chalk, R, Berridge, G, Wang, D, Kupinska, K, Belaya, K, Beeson, D, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | Deposit date: | 2018-01-30 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structures of DPAGT1 Explain Glycosylation Disease Mechanisms and Advance TB Antibiotic Design. Cell, 175, 2018
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6HRX
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![BU of 6hrx by Molmil](/molmil-images/mine/6hrx) | EthR2 in complex with compound 2 (BDM72201) | Descriptor: | 8-propan-2-ylsulfanyl-7~{H}-purin-6-amine, Probable transcriptional regulatory protein | Authors: | Wintjens, R, Wohlkonig, A, Tanina, A. | Deposit date: | 2018-09-28 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2. Eur J Med Chem, 167, 2019
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6FRJ
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![BU of 6frj by Molmil](/molmil-images/mine/6frj) | Crystal structure of scFv-SM3 in complex with APD-SeThrGalNAc-RP | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, APD-SeThr-RP, ... | Authors: | Companon, I, Castro-Lopez, J, Escudero-Casao, M, Avenoza, A, Busto, J.H, Castillon, S, Jimenez-Barbero, J, Bernardes, G.J, Boutureira, O, Jimenez-Oses, G, Asensio, J.L, Peregrina, J.M, Hurtado-Guerrero, R, Corzana, F. | Deposit date: | 2018-02-16 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-Based Design of Potent Tumor-Associated Antigens: Modulation of Peptide Presentation by Single-Atom O/S or O/Se Substitutions at the Glycosidic Linkage. J. Am. Chem. Soc., 141, 2019
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6HX1
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![BU of 6hx1 by Molmil](/molmil-images/mine/6hx1) | IRE1 ALPHA IN COMPLEX WITH imidazo[1,2-b]pyridazin-8-amine compound 2 | Descriptor: | 6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Augustin, M.A, Krapp, S, Bayliss, R, Collins, I. | Deposit date: | 2018-10-15 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease. J.Med.Chem., 62, 2019
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