6AY4
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![BU of 6ay4 by Molmil](/molmil-images/mine/6ay4) | Naegleria fowleri CYP51-fluconazole complex | Descriptor: | 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, CYP51, ... | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | Deposit date: | 2017-09-07 | Release date: | 2017-11-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM). PLoS Negl Trop Dis, 11, 2017
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6ERW
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![BU of 6erw by Molmil](/molmil-images/mine/6erw) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and Fasudil | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-10-19 | Release date: | 2018-10-31 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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6ES3
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![BU of 6es3 by Molmil](/molmil-images/mine/6es3) | Structure of CDX2-DNA(TCG) | Descriptor: | DNA (5'-D(P*GP*GP*AP*GP*GP*TP*CP*GP*TP*AP*AP*AP*AP*CP*AP*CP*AP*A)-3'), DNA (5'-D(P*TP*TP*GP*TP*GP*TP*TP*TP*TP*AP*CP*GP*AP*CP*CP*TP*CP*C)-3'), Homeobox protein CDX-2 | Authors: | Morgunova, E, Yin, Y, Jolma, A, Popov, A, Taipale, J. | Deposit date: | 2017-10-19 | Release date: | 2018-03-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Two distinct DNA sequences recognized by transcription factors represent enthalpy and entropy optima. Elife, 7, 2018
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6B1S
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![BU of 6b1s by Molmil](/molmil-images/mine/6b1s) | |
6E7J
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![BU of 6e7j by Molmil](/molmil-images/mine/6e7j) | HIV-1 wild type protease with GRL-042-17A, 3-phenylhexahydro-2h-cyclopenta[d]oxazol-2-one with a bicyclic oxazolidinone scaffold as the P2 ligand | Descriptor: | (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-07-26 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies. J. Med. Chem., 61, 2018
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5WXO
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![BU of 5wxo by Molmil](/molmil-images/mine/5wxo) | Crystal structure of uPA in complex with upain-2-2-W3A | Descriptor: | Urokinase-type plasminogen activator chain B, upain-2-2-W3A peptide | Authors: | Jiang, L, Huang, M. | Deposit date: | 2017-01-08 | Release date: | 2018-07-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Cleavage of peptidic inhibitors by target protease is caused by peptide conformational transition. Biochim. Biophys. Acta, 1862, 2018
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7MSJ
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![BU of 7msj by Molmil](/molmil-images/mine/7msj) | The crystal structure of mouse HVEM | Descriptor: | SULFATE ION, Tumor necrosis factor receptor superfamily member 14 | Authors: | Liu, W, Ramagopal, U, Garrett-Thompson, S.C, Fedorov, E, Bonanno, J.B, Almo, S.C. | Deposit date: | 2021-05-11 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | HVEM structures and mutants reveal distinct functions of binding to LIGHT and BTLA/CD160. J.Exp.Med., 218, 2021
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6E8C
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![BU of 6e8c by Molmil](/molmil-images/mine/6e8c) | Crystal structure of the double homeodomain of DUX4 in complex with DNA | Descriptor: | DNA (5'-D(*GP*CP*GP*TP*AP*AP*TP*CP*TP*AP*AP*TP*CP*AP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*TP*GP*AP*TP*TP*AP*GP*AP*TP*TP*AP*CP*GP*C)-3'), Double homeobox protein 4 | Authors: | Lee, J.K, Bosnakovski, D, Toso, E.A, Dinh, T, Banerjee, S, Bohl, T.E, Shi, K, Kurahashi, K, Kyba, M, Aihara, H. | Deposit date: | 2018-07-27 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Crystal Structure of the Double Homeodomain of DUX4 in Complex with DNA. Cell Rep, 25, 2018
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5WXS
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![BU of 5wxs by Molmil](/molmil-images/mine/5wxs) | Crystal structure of uPA in complex with S2444 | Descriptor: | (2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide, Urokinase-type plasminogen activator chain B | Authors: | Jiang, L, Huang, M. | Deposit date: | 2017-01-08 | Release date: | 2018-07-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of uPA in complex with S2444 To Be Published
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6E8I
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5WHE
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![BU of 5whe by Molmil](/molmil-images/mine/5whe) | KRas G12V/D38P, bound to GppNHp and miniprotein 225-11 | Descriptor: | CALCIUM ION, GTPase KRas, MAGNESIUM ION, ... | Authors: | Shim, S.Y, McGee, J.H, Lee, S.-J, Verdine, G.L. | Deposit date: | 2017-07-16 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Exceptionally high-affinity Ras binders that remodel its effector domain. J. Biol. Chem., 293, 2018
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7VGP
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![BU of 7vgp by Molmil](/molmil-images/mine/7vgp) | |
6E99
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6E6H
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![BU of 6e6h by Molmil](/molmil-images/mine/6e6h) | NRAS G13D bound to GppNHp (N13GNP) | Descriptor: | GTPase NRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | Authors: | Johnson, C.W, Mattos, C. | Deposit date: | 2018-07-24 | Release date: | 2019-07-31 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Isoform-Specific Destabilization of the Active Site Reveals a Molecular Mechanism of Intrinsic Activation of KRas G13D. Cell Rep, 28, 2019
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5Y0G
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6E6L
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![BU of 6e6l by Molmil](/molmil-images/mine/6e6l) | |
7VGO
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![BU of 7vgo by Molmil](/molmil-images/mine/7vgo) | Hen egg lysozyme | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | Authors: | Oda, M, Ikura, T, Ito, N. | Deposit date: | 2021-09-17 | Release date: | 2022-02-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural Analysis of Hen Egg Lysozyme Refolded after Denaturation at Acidic pH. Protein J., 41, 2022
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5WK7
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![BU of 5wk7 by Molmil](/molmil-images/mine/5wk7) | P450cam mutant R186A | Descriptor: | 5-EXO-HYDROXYCAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | Authors: | Batabyal, D, Poulos, T.L. | Deposit date: | 2017-07-24 | Release date: | 2017-09-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.983 Å) | Cite: | Effect of Redox Partner Binding on Cytochrome P450 Conformational Dynamics. J. Am. Chem. Soc., 139, 2017
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7DTF
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7DTB
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6JMH
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![BU of 6jmh by Molmil](/molmil-images/mine/6jmh) | Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan | Descriptor: | (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | Authors: | Stanfield, J.K, Omura, K, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y, Shoji, O. | Deposit date: | 2019-03-10 | Release date: | 2020-03-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Crystals in Minutes: Instant On-Site Microcrystallisation of Various Flavours of the CYP102A1 (P450BM3) Haem Domain. Angew.Chem.Int.Ed.Engl., 59, 2020
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7E02
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7VSA
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![BU of 7vsa by Molmil](/molmil-images/mine/7vsa) | E. coli Ribonuclease HI in complex with two Mg2+ | Descriptor: | GLYCEROL, MAGNESIUM ION, Ribonuclease HI, ... | Authors: | Liao, Z, Oyama, T. | Deposit date: | 2021-10-26 | Release date: | 2022-03-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Pivotal role of a conserved histidine in Escherichia coli ribonuclease HI as proposed by X-ray crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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5Y4E
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![BU of 5y4e by Molmil](/molmil-images/mine/5y4e) | Crystal Structure of AnkB Ankyrin Repeats R8-14 in complex with autoinhibition segment AI-b | Descriptor: | Ankyrin-2,Ankyrin-2, GLYCEROL, SULFATE ION | Authors: | Chen, K, Li, J, Wang, C, Wei, Z, Zhang, M. | Deposit date: | 2017-08-03 | Release date: | 2017-09-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.341 Å) | Cite: | Autoinhibition of ankyrin-B/G membrane target bindings by intrinsically disordered segments from the tail regions. Elife, 6, 2017
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4NUM
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![BU of 4num by Molmil](/molmil-images/mine/4num) | Crystal structure of mouse N-cadherin EC1-2 A78SI92M | Descriptor: | CALCIUM ION, Cadherin-2 | Authors: | Jin, X. | Deposit date: | 2013-12-03 | Release date: | 2014-09-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural and energetic determinants of adhesive binding specificity in type I cadherins. Proc.Natl.Acad.Sci.USA, 111, 2014
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