7ENF
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![BU of 7enf by Molmil](/molmil-images/mine/7enf) | Cryo-EM structure of the SARS-CoV-2 S-6P in complex with Fab30 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of Fab30, ... | Authors: | Wang, X.F, Zhu, Y.Q. | Deposit date: | 2021-04-16 | Release date: | 2022-04-06 | Last modified: | 2022-09-21 | Method: | ELECTRON MICROSCOPY (2.76 Å) | Cite: | A potent human monoclonal antibody with pan-neutralizing activities directly dislocates S trimer of SARS-CoV-2 through binding both up and down forms of RBD Signal Transduct Target Ther, 7, 2022
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7ENG
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3W8H
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5G0T
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![BU of 5g0t by Molmil](/molmil-images/mine/5g0t) | InhA in complex with a DNA encoded library hit | Descriptor: | 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Read, J.A, Breed, J. | Deposit date: | 2016-03-22 | Release date: | 2016-11-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology Proc.Natl.Acad.Sci.USA, 113, 2016
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4LF3
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3ADZ
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![BU of 3adz by Molmil](/molmil-images/mine/3adz) | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with intermediate PSPP | Descriptor: | Dehydrosqualene synthase, MAGNESIUM ION, {(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate | Authors: | Liu, C.I, Jeng, W.Y, Wang, A.H.J, Oldfield, E. | Deposit date: | 2010-01-31 | Release date: | 2010-11-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Mechanism of action and inhibition of dehydrosqualene synthase. Proc.Natl.Acad.Sci.USA, 107, 2010
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5G0U
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![BU of 5g0u by Molmil](/molmil-images/mine/5g0u) | InhA in complex with a DNA encoded library hit | Descriptor: | 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Read, J.A, Breed, J. | Deposit date: | 2016-03-22 | Release date: | 2016-11-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology Proc.Natl.Acad.Sci.USA, 113, 2016
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4IN0
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2WAP
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![BU of 2wap by Molmil](/molmil-images/mine/2wap) | 3D-crystal structure of humanized-rat fatty acid amide hydrolase (FAAH) conjugated with the drug-like urea inhibitor PF-3845 | Descriptor: | 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid, CHLORIDE ION, FATTY-ACID AMIDE HYDROLASE 1, ... | Authors: | Mileni, M, Kamtekar, S, Stevens, R.C. | Deposit date: | 2009-02-11 | Release date: | 2009-05-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Characterization of a Highly Selective Faah Inhibitor that Reduces Inflammatory Pain. Chem.Biol., 16, 2009
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2BNI
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![BU of 2bni by Molmil](/molmil-images/mine/2bni) | pLI mutant E20C L16G Y17H, antiparallel | Descriptor: | GENERAL CONTROL PROTEIN GCN4 | Authors: | Yadav, M.K, Leman, L.J, Stout, C.D, Ghadiri, M.R. | Deposit date: | 2005-03-24 | Release date: | 2005-03-30 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Based Engineering of Internal Cavities in Coiled-Coil Peptides Biochemistry, 44, 2005
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3AE0
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![BU of 3ae0 by Molmil](/molmil-images/mine/3ae0) | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with geranylgeranyl thiopyrophosphate | Descriptor: | Dehydrosqualene synthase, MAGNESIUM ION, phosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-phosphinic acid | Authors: | Liu, C.I, Jeng, W.Y, Wang, A.H.J, Oldfield, E. | Deposit date: | 2010-01-31 | Release date: | 2010-11-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Mechanism of action and inhibition of dehydrosqualene synthase. Proc.Natl.Acad.Sci.USA, 107, 2010
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3WA5
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![BU of 3wa5 by Molmil](/molmil-images/mine/3wa5) | Crystal Structure of type VI peptidoglycan muramidase effector Tse3 in complex with its cognate immunity protein Tsi3 | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Tse3-specific immunity protein, ... | Authors: | Ding, J, Wang, T, Liu, W, Wang, D.C. | Deposit date: | 2013-04-26 | Release date: | 2013-10-02 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Complex structure of type VI peptidoglycan muramidase effector and a cognate immunity protein. Acta Crystallogr.,Sect.D, 69, 2013
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6JQH
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![BU of 6jqh by Molmil](/molmil-images/mine/6jqh) | Crystal structure of MaDA | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, MaDA | Authors: | Du, X.X, Lei, X.G. | Deposit date: | 2019-03-31 | Release date: | 2020-04-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | FAD-dependent enzyme-catalysed intermolecular [4+2] cycloaddition in natural product biosynthesis. Nat.Chem., 12, 2020
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5TOE
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![BU of 5toe by Molmil](/molmil-images/mine/5toe) | Pim-1 kinase in complex with a 7-azaindole | Descriptor: | 2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile, Serine/threonine-protein kinase pim-1 | Authors: | Mclean, L, Mechin, I, Zhang, Y, Wang, R, Batchelor, J.D. | Deposit date: | 2016-10-17 | Release date: | 2017-10-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I. Bioorg. Med. Chem. Lett., 27, 2017
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5G0S
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![BU of 5g0s by Molmil](/molmil-images/mine/5g0s) | InhA in complex with a DNA encoded library hit | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Read, J.A, Breed, J. | Deposit date: | 2016-03-22 | Release date: | 2016-11-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology Proc.Natl.Acad.Sci.USA, 113, 2016
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4YGA
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7BBZ
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7BC0
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7BC1
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7F46
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![BU of 7f46 by Molmil](/molmil-images/mine/7f46) | Cryo-EM structure of the SARS-CoV-2 S-6P in complex with 35B5 Fab (state1, local refinement of the RBD, NTD and 35B5 Fab) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of 35B5 Fab, Light chain of 35B5 Fab, ... | Authors: | Wang, X.F, Zhu, Y.Q. | Deposit date: | 2021-06-17 | Release date: | 2022-03-23 | Last modified: | 2022-09-21 | Method: | ELECTRON MICROSCOPY (4.79 Å) | Cite: | A potent human monoclonal antibody with pan-neutralizing activities directly dislocates S trimer of SARS-CoV-2 through binding both up and down forms of RBD Signal Transduct Target Ther, 7, 2022
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4YAB
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![BU of 4yab by Molmil](/molmil-images/mine/4yab) | Crystal structure of TRIM24 PHD-bromodomain complexed with 1-methyl-5-(2-methyl-1 3-thiazol-4-yl)-2 3-dihydro-1H-indol-2-one (1) | Descriptor: | 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one, SULFATE ION, Transcription intermediary factor 1-alpha, ... | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | Deposit date: | 2015-02-17 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
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4YAD
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![BU of 4yad by Molmil](/molmil-images/mine/4yad) | Crystal structure of TRIM24 PHD-bromodomain complexed with 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzene-1-sulfonamide (3b) | Descriptor: | 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide, CHLORIDE ION, GLYCEROL, ... | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | Deposit date: | 2015-02-17 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
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7EPX
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![BU of 7epx by Molmil](/molmil-images/mine/7epx) | S protein of SARS-CoV-2 in complex with GW01 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Shen, Y.P, Zhang, Y.Y, Yan, R.H, Li, Y.N, Zhou, Q. | Deposit date: | 2021-04-28 | Release date: | 2022-05-18 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Novel sarbecovirus bispecific neutralizing antibodies with exceptional breadth and potency against currently circulating SARS-CoV-2 variants and sarbecoviruses. Cell Discov, 8, 2022
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3G0F
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![BU of 3g0f by Molmil](/molmil-images/mine/3g0f) | KIT kinase domain mutant D816H in complex with sunitinib | Descriptor: | Mast/stem cell growth factor receptor, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide, SULFATE ION | Authors: | Gajiwala, K.S, Wu, J.C, Lunney, E.A, Demetri, G.D. | Deposit date: | 2009-01-27 | Release date: | 2009-02-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | KIT kinase mutants show unique mechanisms of drug resistance to imatinib and sunitinib in gastrointestinal stromal tumor patients. Proc.Natl.Acad.Sci.USA, 106, 2009
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4LEX
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![BU of 4lex by Molmil](/molmil-images/mine/4lex) | Unliganded crystal structure of mAb7 | Descriptor: | FAB HEAVY CHAIN, FAB LIGHT CHAIN | Authors: | Murray, J.M, Mukund, S. | Deposit date: | 2013-06-26 | Release date: | 2013-11-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Inhibitory mechanism of an allosteric antibody targeting the glucagon receptor. J.Biol.Chem., 288, 2013
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