7VM4
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![BU of 7vm4 by Molmil](/molmil-images/mine/7vm4) | Crystal structure of uPA in complex with nafamostat | Descriptor: | 4-carbamimidamidobenzoic acid, TRIETHYLENE GLYCOL, Urokinase-type plasminogen activator | Authors: | Jiang, L.G, Huang, M.D. | Deposit date: | 2021-10-07 | Release date: | 2022-10-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat. Biophys.J., 121, 2022
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7VM5
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7VM6
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![BU of 7vm6 by Molmil](/molmil-images/mine/7vm6) | Crystal structure of uPA in complex with 6-amidino-2-naphthol | Descriptor: | 6-oxidanylnaphthalene-2-carboximidamide, SULFATE ION, TRIETHYLENE GLYCOL, ... | Authors: | Jiang, L.G, Huang, M.D. | Deposit date: | 2021-10-07 | Release date: | 2022-10-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat. Biophys.J., 121, 2022
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7VKE
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![BU of 7vke by Molmil](/molmil-images/mine/7vke) | Crystal structure of human CD38 ECD in complex with UniDab(TM) F11A | Descriptor: | 1,2-ETHANEDIOL, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, CHLORIDE ION, ... | Authors: | Schooten, W.V, Schellenberger, U, Ugamraj, H.S, Manicka, S, Bijpuria, S, Gondu, R.K. | Deposit date: | 2021-09-29 | Release date: | 2022-08-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | TNB-738, a biparatopic antibody, boosts intracellular NAD+ by inhibiting CD38 ecto-enzyme activity. Mabs, 14, 2022
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7VLI
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![BU of 7vli by Molmil](/molmil-images/mine/7vli) | Crystal structure of Zika NS2B-NS3 protease with compound MI2220 | Descriptor: | 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine, NS3 protease, SULFATE ION, ... | Authors: | Quek, J.P. | Deposit date: | 2021-10-02 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.385 Å) | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
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7VOA
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![BU of 7voa by Molmil](/molmil-images/mine/7voa) | Crystal structure of SARS-CoV-2 RBD in complex with aRBD5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, alpaca nanobody | Authors: | Ma, H, Zeng, W.H, Jin, T.C. | Deposit date: | 2021-10-13 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Hetero-bivalent nanobodies provide broad-spectrum protection against SARS-CoV-2 variants of concern including Omicron. Cell Res., 32, 2022
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7VLG
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![BU of 7vlg by Molmil](/molmil-images/mine/7vlg) | Crystal structure of Zika NS2B-NS3 protease with compound MI2201 | Descriptor: | 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, SULFATE ION, ... | Authors: | Quek, J.P. | Deposit date: | 2021-10-02 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.771 Å) | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
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7X32
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![BU of 7x32 by Molmil](/molmil-images/mine/7x32) | Crystal structure of E. coli NfsB in complex with berberine | Descriptor: | BERBERINE, DIMETHYL SULFOXIDE, Dihydropteridine reductase, ... | Authors: | Zhang, H, Wen, H.Y. | Deposit date: | 2022-02-27 | Release date: | 2022-10-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.829 Å) | Cite: | Structural basis for the transformation of the traditional medicine berberine by bacterial nitroreductase. Acta Crystallogr D Struct Biol, 78, 2022
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7XBK
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![BU of 7xbk by Molmil](/molmil-images/mine/7xbk) | Structure and mechanism of a mitochondrial AAA+ disaggregase CLPB | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Isoform 2 of Caseinolytic peptidase B protein homolog, MAGNESIUM ION, ... | Authors: | Wu, D, Liu, Y, Dai, Y, Wang, G, Lu, G, Chen, Y, Li, N, Lin, J, Gao, N. | Deposit date: | 2022-03-21 | Release date: | 2023-01-25 | Last modified: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Comprehensive structural characterization of the human AAA+ disaggregase CLPB in the apo- and substrate-bound states reveals a unique mode of action driven by oligomerization. Plos Biol., 21, 2023
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7XC5
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![BU of 7xc5 by Molmil](/molmil-images/mine/7xc5) | Crystal structure of the ANK domain of CLPB | Descriptor: | Isoform 2 of Caseinolytic peptidase B protein homolog | Authors: | Liu, Y, Wu, D, Lu, G, Gao, N, Lin, J. | Deposit date: | 2022-03-23 | Release date: | 2023-01-18 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Comprehensive structural characterization of the human AAA+ disaggregase CLPB in the apo- and substrate-bound states reveals a unique mode of action driven by oligomerization. Plos Biol., 21, 2023
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7XHX
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![BU of 7xhx by Molmil](/molmil-images/mine/7xhx) | Crystal structure of metallo-beta-lactamase IMP-6 | Descriptor: | Beta-lactamase, ZINC ION | Authors: | Yamamoto, K, Tanaka, H, Kurisu, G, Nakano, R, Yano, H, Sakai, H. | Deposit date: | 2022-04-11 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural insights into the substrate specificity of IMP-6 and IMP-1 metallo-beta-lactamases. J.Biochem., 173, 2022
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7XHW
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![BU of 7xhw by Molmil](/molmil-images/mine/7xhw) | Crystal structure of metallo-beta-lactamase IMP-1 | Descriptor: | Beta-lactamase, ZINC ION | Authors: | Yamamoto, K, Tanaka, H, Kurisu, G, Nakano, R, Yano, H, Sakai, H. | Deposit date: | 2022-04-11 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural insights into the substrate specificity of IMP-6 and IMP-1 metallo-beta-lactamases. J.Biochem., 173, 2022
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7XK2
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![BU of 7xk2 by Molmil](/molmil-images/mine/7xk2) | Cryo-EM Structure of Human Niacin Receptor HCA2-Gi protein complex | Descriptor: | 2-[[2,2-dimethyl-3-[3-(5-oxidanylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Yang, Y, Kang, H.J, Gao, R.G, Wang, J.J, Han, G.W, DiBerto, J.F, Wu, L.J, Tong, J.H, Qu, L, Wu, Y.R, Pileski, R, Li, X.M, Zhang, X.C, Zhao, S.W, Kenakin, T, Wang, Q, Stevens, R.C, Peng, W, Roth, B.L, Rao, Z.H, Liu, Z.J. | Deposit date: | 2022-04-19 | Release date: | 2023-02-22 | Last modified: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insights into the human niacin receptor HCA2-G i signalling complex. Nat Commun, 14, 2023
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7X4X
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![BU of 7x4x by Molmil](/molmil-images/mine/7x4x) | BTB domain of KEAP1 in complex with MEF | Descriptor: | 4-ethoxy-4-oxobutanoic acid, Kelch-like ECH-associated protein 1 | Authors: | Qu, L.Z. | Deposit date: | 2022-03-03 | Release date: | 2023-03-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Characterization of the modification of Kelch-like ECH-associated protein 1 by different fumarates. Biochem.Biophys.Res.Commun., 605, 2022
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7UK2
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![BU of 7uk2 by Molmil](/molmil-images/mine/7uk2) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NN-390 | Descriptor: | Hdac6 protein, N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide, POTASSIUM ION, ... | Authors: | Erdogan, F, Seo, H.-S, Dhe-Paganon, S. | Deposit date: | 2022-03-31 | Release date: | 2022-11-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | High Efficacy and Drug Synergy of HDAC6-Selective Inhibitor NN-429 in Natural Killer (NK)/T-Cell Lymphoma. Pharmaceuticals, 15, 2022
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7UOH
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![BU of 7uoh by Molmil](/molmil-images/mine/7uoh) | PRMT5/MEP50 crystal structure with MTA and an achiral, class 1, non-atropisomeric inhibitor bound | Descriptor: | (2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | Deposit date: | 2022-04-12 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design and evaluation of achiral, non-atropisomeric 4-(aminomethyl)phthalazin-1(2H)-one derivatives as novel PRMT5/MTA inhibitors. Bioorg.Med.Chem., 71, 2022
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7UGW
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![BU of 7ugw by Molmil](/molmil-images/mine/7ugw) | M. tuberculosis DNA gyrase cleavage core bound to DNA and evybactin | Descriptor: | DNA (46-MER), DNA gyrase subunit A, DNA gyrase subunit B, ... | Authors: | Hauk, G, Imai, Y, Lewis, K, Berger, J.M. | Deposit date: | 2022-03-25 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Evybactin is a DNA gyrase inhibitor that selectively kills Mycobacterium tuberculosis. Nat.Chem.Biol., 18, 2022
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7UKV
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![BU of 7ukv by Molmil](/molmil-images/mine/7ukv) | Wild type EGFR in complex with Lazertinib (YH25448) | Descriptor: | Epidermal growth factor receptor, N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide | Authors: | Beyett, T.S, Pham, C, Eck, M.J, Heppner, D.E. | Deposit date: | 2022-04-02 | Release date: | 2022-11-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis for Inhibition of Mutant EGFR with Lazertinib (YH25448). Acs Med.Chem.Lett., 13, 2022
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7UY1
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![BU of 7uy1 by Molmil](/molmil-images/mine/7uy1) | HUMAN PRMT5:MEP50 COMPLEX WITH MTA and Fragment 5 Bound | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-1,5-naphthyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | Authors: | Gunn, R.J. | Deposit date: | 2022-05-06 | Release date: | 2022-10-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7X4W
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7VKT
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![BU of 7vkt by Molmil](/molmil-images/mine/7vkt) | cryo-EM structure of LTB4-bound BLT1 in complex with Gi protein | Descriptor: | CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | He, Y, Wang, N. | Deposit date: | 2021-10-01 | Release date: | 2022-03-09 | Last modified: | 2022-03-23 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis of leukotriene B4 receptor 1 activation. Nat Commun, 13, 2022
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7VUE
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![BU of 7vue by Molmil](/molmil-images/mine/7vue) | Structural insight of the molecular mechanism of cilofexor bound to FXR | Descriptor: | 2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid, Bile acid receptor, Peptide from Nuclear receptor coactivator 2 | Authors: | Jiang, L, Chen, Y.C. | Deposit date: | 2021-11-02 | Release date: | 2022-03-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Structural insight into the molecular mechanism of cilofexor binding to the farnesoid X receptor. Biochem.Biophys.Res.Commun., 595, 2022
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7VIC
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![BU of 7vic by Molmil](/molmil-images/mine/7vic) | The crystal structure of SARS-CoV-2 3C-like protease in complex with a traditional Chinese Medicine Inhibitors | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, 3C-like proteinase | Authors: | Zhong, B, Chen, B, Zhou, H, Sun, L. | Deposit date: | 2021-09-26 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Oridonin Inhibits SARS-CoV-2 by Targeting Its 3C-Like Protease. Small Sci, 2, 2022
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7VB7
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![BU of 7vb7 by Molmil](/molmil-images/mine/7vb7) | Matrix arm of active state CI from DQ-NADH dataset | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | Authors: | Gu, J.K, Yang, M.J. | Deposit date: | 2021-08-30 | Release date: | 2022-04-06 | Method: | ELECTRON MICROSCOPY (2.4 Å) | Cite: | The coupling mechanism of mammalian mitochondrial complex I. Nat.Struct.Mol.Biol., 29, 2022
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7VTC
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![BU of 7vtc by Molmil](/molmil-images/mine/7vtc) | Crystal structure of MERS main protease in complex with PF07321332 | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Lin, C, Zhong, F.L, Zhou, X.L, Zhang, J, Li, J. | Deposit date: | 2021-10-28 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.53865623 Å) | Cite: | Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate PF-07321332. J.Virol., 96, 2022
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