7C6S
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8F0F
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![BU of 8f0f by Molmil](/molmil-images/mine/8f0f) | HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | Deposit date: | 2022-11-02 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies. Bioorg.Med.Chem.Lett., 83, 2023
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7C7O
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![BU of 7c7o by Molmil](/molmil-images/mine/7c7o) | Crystal structure of E.coli DNA gyrase B in complex with 6-fluoro-8-(methylamino)-2-oxo-1,2-dihydroquinoline derivative | Descriptor: | 4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B | Authors: | Kamitani, M, Mima, M, Takeuchi, T, Ushiyama, F. | Deposit date: | 2020-05-26 | Release date: | 2020-10-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Lead optimization of 8-(methylamino)-2-oxo-1,2-dihydroquinolines as bacterial type II topoisomerase inhibitors. Bioorg.Med.Chem., 28, 2020
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7C87
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7C9Z
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![BU of 7c9z by Molmil](/molmil-images/mine/7c9z) | Coxsackievirus B1 F-particle | Descriptor: | MYRISTIC ACID, PALMITIC ACID, VP1, ... | Authors: | Feng, R, Wang, K, Rao, Z, Wang, X. | Deposit date: | 2020-06-08 | Release date: | 2020-08-12 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structures of Echovirus 30 in complex with its receptors inform a rational prediction for enterovirus receptor usage. Nat Commun, 11, 2020
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7CCU
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7SLY
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![BU of 7sly by Molmil](/molmil-images/mine/7sly) | Vanin-1 complexed with Compound 27 | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | Authors: | Vajdos, F.F. | Deposit date: | 2021-10-25 | Release date: | 2022-01-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1. J.Med.Chem., 65, 2022
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7CBG
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![BU of 7cbg by Molmil](/molmil-images/mine/7cbg) | Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor | Descriptor: | (2S,3R)-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide, Threonine--tRNA ligase, ZINC ION | Authors: | Guo, J, Chen, B, Zhou, H. | Deposit date: | 2020-06-12 | Release date: | 2020-10-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors. Eur.J.Med.Chem., 207, 2020
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7SLV
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![BU of 7slv by Molmil](/molmil-images/mine/7slv) | Vanin-1 complexed with Compound 3 | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | Authors: | Vajdos, F.F. | Deposit date: | 2021-10-25 | Release date: | 2022-01-12 | Last modified: | 2022-01-26 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1. J.Med.Chem., 65, 2022
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7Q1W
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![BU of 7q1w by Molmil](/molmil-images/mine/7q1w) | Ruminococcus gnavus ATC29149 endo-beta-1,4-galactosidase (RgGH98) E411A in complex with blood group A (BgA II) tetrasaccharide | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ... | Authors: | Owen, C.D, Wu, H, Crost, E.H, van Bakel, W, Gascuena, A.M, Latousakis, D, Hicks, T, Walpole, S, Urbanowicz, P.A, Ndeh, D, Monaco, S, Salom, L.S, Griffiths, R, Colvile, A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N. | Deposit date: | 2021-10-21 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract. Plos Biol., 19, 2021
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7CGN
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![BU of 7cgn by Molmil](/molmil-images/mine/7cgn) | The overall structure of the MlaFEDB complex in ATP-bound EQtall conformation (Mutation of E170Q on MlaF) | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Lipid asymmetry maintenance ABC transporter permease subunit MlaE, Lipid asymmetry maintenance protein MlaB, ... | Authors: | Chi, X.M, Fan, Q.X, Zhang, Y.Y, Liang, K, Zhou, Q, Li, Y.Y. | Deposit date: | 2020-07-01 | Release date: | 2020-09-09 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Structural mechanism of phospholipids translocation by MlaFEDB complex. Cell Res., 30, 2020
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7SLX
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![BU of 7slx by Molmil](/molmil-images/mine/7slx) | Vanin-1 complexed with Compound 11 | Descriptor: | (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | Authors: | Vajdos, F.F. | Deposit date: | 2021-10-25 | Release date: | 2022-01-12 | Last modified: | 2022-01-26 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1. J.Med.Chem., 65, 2022
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7CFW
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![BU of 7cfw by Molmil](/molmil-images/mine/7cfw) | Crystal structure of the receiver domain of sensor histidine kinase PA1611 (PA1611REC) from Pseudomonas aeruginosa PAO1 with calcium ion coordinated in the active site cleft | Descriptor: | CALCIUM ION, Histidine kinase | Authors: | Chen, S.K, Guan, H.H, Wu, P.H, Lin, L.T, Wu, M.C, Chang, H.Y, Chen, N.C, Lin, C.C, Chuankhayan, P, Huang, Y.C, Lin, P.J, Chen, C.J. | Deposit date: | 2020-06-29 | Release date: | 2020-11-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structural insights into the histidine-containing phospho-transfer protein and receiver domain of sensor histidine kinase suggest a complex model in the two-component regulatory system in Pseudomonas aeruginosa Iucrj, 7, 2020
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7CII
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![BU of 7cii by Molmil](/molmil-images/mine/7cii) | Crystal structure of L-methionine decarboxylase from Streptomyces sp.590 in complexed with L- methionine methyl ester (external aldimine form). | Descriptor: | L-methionine decarboxylase, methyl (2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-methylsulfanyl-butanoate | Authors: | Okawa, A, Shiba, T, Hayashi, M, Onoue, Y, Murota, M, Sato, D, Inagaki, J, Tamura, T, Harada, S, Inagaki, K. | Deposit date: | 2020-07-07 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Structural basis for substrate specificity of l-methionine decarboxylase. Protein Sci., 30, 2021
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7CGE
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![BU of 7cge by Molmil](/molmil-images/mine/7cge) | The overall structure of nucleotide free MlaFEDB complex | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, Lipid asymmetry maintenance ABC transporter permease subunit MlaE, Lipid asymmetry maintenance protein MlaB, ... | Authors: | Chi, X.M, Fan, Q.X, Zhang, Y.Y, Liang, K, Zhou, Q, Li, Y.Y. | Deposit date: | 2020-07-01 | Release date: | 2020-09-09 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural mechanism of phospholipids translocation by MlaFEDB complex. Cell Res., 30, 2020
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7CLT
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![BU of 7clt by Molmil](/molmil-images/mine/7clt) | Crystal structure of the EFhd1/Swiprosin-2, a mitochondrial actin-binding protein | Descriptor: | CALCIUM ION, EF-hand domain-containing protein D1, GLYCEROL, ... | Authors: | Mun, S.A, Park, J, Park, K.R, Lee, Y, Kang, J.Y, Park, T, Jin, M, Yang, J, Jun, C.D, Eom, S.H. | Deposit date: | 2020-07-22 | Release date: | 2021-01-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.07380986 Å) | Cite: | Structural and Biochemical Characterization of EFhd1/Swiprosin-2, an Actin-Binding Protein in Mitochondria. Front Cell Dev Biol, 8, 2020
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7CR2
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![BU of 7cr2 by Molmil](/molmil-images/mine/7cr2) | human KCNQ2 in complex with retigabine | Descriptor: | Potassium voltage-gated channel subfamily KQT member 2, ethyl N-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate | Authors: | Li, X, Lv, D, Wang, J, Ye, S, Guo, J. | Deposit date: | 2020-08-12 | Release date: | 2020-09-16 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Molecular basis for ligand activation of the human KCNQ2 channel. Cell Res., 31, 2021
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7CV2
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![BU of 7cv2 by Molmil](/molmil-images/mine/7cv2) | Crystal structure of B. halodurans NiaR in niacin-bound form | Descriptor: | NICOTINIC ACID, Transcriptional regulator NiaR, ZINC ION | Authors: | Lee, J.Y, Lee, D.W, Park, Y.W, Lee, M.Y, Jeong, K.H. | Deposit date: | 2020-08-25 | Release date: | 2020-12-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.802 Å) | Cite: | Structural analysis and insight into effector binding of the niacin-responsive repressor NiaR from Bacillus halodurans. Sci Rep, 10, 2020
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7CLV
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![BU of 7clv by Molmil](/molmil-images/mine/7clv) | Solution structure of mitochondrial Tim23 channel in complex with a signaling peptide | Descriptor: | COX4 isoform 1, TIM23 isoform 1 | Authors: | Zhou, S, Ruan, M.S, Li, Y.Y, Yang, J, Richter, C, Schwalbe, H, Shen, B, Wang, J.F. | Deposit date: | 2020-07-22 | Release date: | 2020-12-30 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Solution structure of the voltage-gated Tim23 channel in complex with a mitochondrial presequence peptide. Cell Res., 31, 2021
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7CUF
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7C82
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![BU of 7c82 by Molmil](/molmil-images/mine/7c82) | Crystal structure of AlinE4, a SGNH-hydrolase family esterase | Descriptor: | ACETATE ION, ALANINE, CADMIUM ION, ... | Authors: | Li, Z, Li, J. | Deposit date: | 2020-05-28 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Structure-guided protein engineering increases enzymatic activities of the SGNH family esterases. Biotechnol Biofuels, 13, 2020
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7C89
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7CAP
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![BU of 7cap by Molmil](/molmil-images/mine/7cap) | Cyclic Lys48-linked triubiquitin | Descriptor: | Ubiquitin, ZINC ION | Authors: | Hiranyakorn, M, Yanaka, S, Satoh, T, Wilasri, T, Jityuti, B, Yagi-Utsumi, T, Kato, K. | Deposit date: | 2020-06-09 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | NMR Characterization of Conformational Interconversions of Lys48-Linked Ubiquitin Chains. Int J Mol Sci, 21, 2020
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6R8Q
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![BU of 6r8q by Molmil](/molmil-images/mine/6r8q) | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A BENZOTRIAZOLE FRAGMENT | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Ruza, R.R, Vecchia, L, Jones, E.Y. | Deposit date: | 2019-04-02 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen. Medchemcomm, 10, 2019
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7CBX
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