5PAQ
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![BU of 5paq by Molmil](/molmil-images/mine/5paq) | Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone | Descriptor: | 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone, CALCIUM ION, CHLORIDE ION, ... | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | Deposit date: | 2016-11-10 | Release date: | 2017-06-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystal Structure of a Factor VIIa complex To be published
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2ZP4
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![BU of 2zp4 by Molmil](/molmil-images/mine/2zp4) | Carboxylic ester hydrolase, single mutant h48n of bovine pancreatic pla2 enzyme | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Kanaujia, S.P, Sekar, K. | Deposit date: | 2008-06-27 | Release date: | 2008-11-04 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures and molecular-dynamics studies of three active-site mutants of bovine pancreatic phospholipase A(2) Acta Crystallogr.,Sect.D, 64, 2008
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6K3Q
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![BU of 6k3q by Molmil](/molmil-images/mine/6k3q) | Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine | Descriptor: | (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | Authors: | Shoji, O, Yonemura, K. | Deposit date: | 2019-05-21 | Release date: | 2020-05-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3 Acs Catalysis, 10, 2020
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4F6E
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![BU of 4f6e by Molmil](/molmil-images/mine/4f6e) | Crystal Structure of the K182R, A183P mutant manganese superoxide dismutase from Sacchromyces cerevisiae | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Sheng, Y, Cascio, D, Valentine, J.S. | Deposit date: | 2012-05-14 | Release date: | 2013-06-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structure of the K182R, A183P mutant manganese superoxide dismutase from Sacchromyces cerevisiae to be published
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4FLQ
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![BU of 4flq by Molmil](/molmil-images/mine/4flq) | Crystal structure of Amylosucrase double mutant A289P-F290I from Neisseria polysaccharea. | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Amylosucrase, GLYCEROL, ... | Authors: | Guerin, F, Champion, E, Moulis, C, Barbe, S, Tran, T.H, Morel, S, Descroix, K, Monsan, P, Mulard, L.A, Remaud-Simeon, M, Andre, I, Mourey, L, Tranier, S. | Deposit date: | 2012-06-15 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Applying pairwise combinations of amino Acid mutations for sorting out highly efficient glucosylation tools for chemo-enzymatic synthesis of bacterial oligosaccharides. J.Am.Chem.Soc., 134, 2012
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4FLO
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![BU of 4flo by Molmil](/molmil-images/mine/4flo) | Crystal structure of Amylosucrase double mutant A289P-F290C from Neisseria polysaccharea | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Amylosucrase, GLYCEROL, ... | Authors: | Guerin, F, Champion, E, Moulis, C, Barbe, S, Tran, T.H, Morel, S, Descroix, K, Monsan, P, Mulard, L.A, Remaud-Simeon, M, Andre, I, Mourey, L, Tranier, S. | Deposit date: | 2012-06-15 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Applying pairwise combinations of amino Acid mutations for sorting out highly efficient glucosylation tools for chemo-enzymatic synthesis of bacterial oligosaccharides. J.Am.Chem.Soc., 134, 2012
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4GIA
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![BU of 4gia by Molmil](/molmil-images/mine/4gia) | Crystal structure of the MUTB F164L mutant from crystals soaked with isomaltulose | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ... | Authors: | Lipski, A, Haser, R, Aghajari, N. | Deposit date: | 2012-08-08 | Release date: | 2013-02-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Mutations inducing an active-site aperture in Rhizobium sp. sucrose isomerase confer hydrolytic activity Acta Crystallogr.,Sect.D, 69, 2013
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8TJ9
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![BU of 8tj9 by Molmil](/molmil-images/mine/8tj9) | CRYSTAL STRUCTURE OF THE A/Michigan/15/2014(H3N2) INFLUENZA VIRUS HEMAGGLUTININ WITH HUMAN RECEPTOR ANALOG 6'-SLNLN | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Wu, N.C, Zhu, X, Wilson, I.A. | Deposit date: | 2023-07-20 | Release date: | 2024-02-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Evolution of human H3N2 influenza virus receptor specificity has substantially expanded the receptor-binding domain site. Cell Host Microbe, 32, 2024
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8TJ7
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![BU of 8tj7 by Molmil](/molmil-images/mine/8tj7) | CRYSTAL STRUCTURE OF THE A/Shandong/9/1993(H3N2) INFLUENZA VIRUS HEMAGGLUTININ WITH HUMAN RECEPTOR ANALOG 6'-SLNLN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ... | Authors: | Wu, N.C, Zhu, X, Wilson, I.A. | Deposit date: | 2023-07-20 | Release date: | 2024-02-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Evolution of human H3N2 influenza virus receptor specificity has substantially expanded the receptor-binding domain site. Cell Host Microbe, 32, 2024
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8TJ6
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![BU of 8tj6 by Molmil](/molmil-images/mine/8tj6) | CRYSTAL STRUCTURE OF THE A/Beijing/353/1989(H3N2) INFLUENZA VIRUS HEMAGGLUTININ WITH HUMAN RECEPTOR ANALOG 6'-SLN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, N.C, Zhu, X, Wilson, I.A. | Deposit date: | 2023-07-20 | Release date: | 2024-02-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Evolution of human H3N2 influenza virus receptor specificity has substantially expanded the receptor-binding domain site. Cell Host Microbe, 32, 2024
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8TJA
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![BU of 8tja by Molmil](/molmil-images/mine/8tja) | CRYSTAL STRUCTURE OF THE A/Ecuador/1374/2016(H3N2) INFLUENZA VIRUS HEMAGGLUTININ WITH HUMAN RECEPTOR ANALOG 6'-SLNLN | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Wu, N.C, Zhu, X, Wilson, I.A. | Deposit date: | 2023-07-20 | Release date: | 2024-02-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Evolution of human H3N2 influenza virus receptor specificity has substantially expanded the receptor-binding domain site. Cell Host Microbe, 32, 2024
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8VA2
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![BU of 8va2 by Molmil](/molmil-images/mine/8va2) | |
9FBF
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![BU of 9fbf by Molmil](/molmil-images/mine/9fbf) | VDR complex with UG-481 | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2024-05-13 | Release date: | 2024-06-19 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain. J.Med.Chem., 67, 2024
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8Y6D
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![BU of 8y6d by Molmil](/molmil-images/mine/8y6d) | Norovirus GII.10 P domain and 2'-FL (tablet) | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GII.10 norovirus P domain in complex with 2'-FL (tablet), ... | Authors: | Hansman, G, Tame, J.R.H, Kher, G, Pancera, M. | Deposit date: | 2024-02-02 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Norovirus GII.10 P domain and 2'-FL (tablet) To Be Published
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9EYR
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![BU of 9eyr by Molmil](/molmil-images/mine/9eyr) | VDR complex with gemini analog UG-480 | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{R})-5-methyl-1-[(1~{S},2~{S})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2024-04-09 | Release date: | 2024-06-19 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain. J.Med.Chem., 67, 2024
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4XBC
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![BU of 4xbc by Molmil](/molmil-images/mine/4xbc) | 1.60 A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Hexagonal Form) | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-LIKE PROTEASE, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Weerawarna, P.M, Uy, R.A.Z, Damalanka, V.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | Deposit date: | 2014-12-16 | Release date: | 2015-03-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies. J.Med.Chem., 58, 2015
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7DNC
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![BU of 7dnc by Molmil](/molmil-images/mine/7dnc) | Crystal structure of EV71 3C proteinase in complex with a novel inhibitor | Descriptor: | 3C protease, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-09 | Release date: | 2021-05-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2. J.Med.Chem., 65, 2022
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4PFN
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![BU of 4pfn by Molmil](/molmil-images/mine/4pfn) | Crystal structure of Plasmodium vivax SHMT with L-serine Schiff base | Descriptor: | CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, SERINE, ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U. | Deposit date: | 2014-04-30 | Release date: | 2014-12-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of Plasmodium vivax serine hydroxymethyltransferase: implications for ligand-binding specificity and functional control. Acta Crystallogr.,Sect.D, 70, 2014
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4PFF
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![BU of 4pff by Molmil](/molmil-images/mine/4pff) | Crystal structure of Plasmodium vivax SHMT with PLP Schiff base | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Serine hydroxymethyltransferase, putative | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U. | Deposit date: | 2014-04-29 | Release date: | 2014-12-17 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of Plasmodium vivax serine hydroxymethyltransferase: implications for ligand-binding specificity and functional control. Acta Crystallogr.,Sect.D, 70, 2014
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4PGO
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![BU of 4pgo by Molmil](/molmil-images/mine/4pgo) | Crystal structure of hypothetical protein PF0907 from Pyrococcus furiosus solved by sulfur SAD using Swiss Light Source data | Descriptor: | CHLORIDE ION, Uncharacterized protein | Authors: | Weinert, T, Waltersperger, S, Olieric, V, Panepucci, E, Chen, L, Rose, J.P, Wang, M, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2014-05-02 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods, 12, 2015
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4PII
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![BU of 4pii by Molmil](/molmil-images/mine/4pii) | Crystal structure of hypothetical protein PF0907 from pyrococcus furiosus solved by sulfur SAD using Swiss light source data | Descriptor: | CHLORIDE ION, IMIDAZOLE, N-glycosylase/DNA lyase | Authors: | Weinert, T, Waltersperger, S, Olieric, V, Panepucci, E, Chen, L, Rose, J.P, Wang, M, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2014-05-08 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods, 12, 2015
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7EA7
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![BU of 7ea7 by Molmil](/molmil-images/mine/7ea7) | crystal structure of NAP1 LIR in complex with GABARAP | Descriptor: | Gamma-aminobutyric acid receptor-associated protein, NAP1_LIR motif | Authors: | Fu, T, Pan, L. | Deposit date: | 2021-03-06 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Structural and biochemical advances on the recruitment of the autophagy-initiating ULK and TBK1 complexes by autophagy receptor NDP52. Sci Adv, 7, 2021
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7EA2
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![BU of 7ea2 by Molmil](/molmil-images/mine/7ea2) | crystal structure of NAP1 FIR in complex with RB1CC1 Claw domain | Descriptor: | 5-azacytidine-induced protein 2,RB1-inducible coiled-coil protein 1, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Fu, T, Pan, L. | Deposit date: | 2021-03-06 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structural and biochemical advances on the recruitment of the autophagy-initiating ULK and TBK1 complexes by autophagy receptor NDP52. Sci Adv, 7, 2021
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7EAA
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![BU of 7eaa by Molmil](/molmil-images/mine/7eaa) | crystal structure of NDP52 SKICH domain in complex with RB1CC1 coiled-coil domain | Descriptor: | Calcium-binding and coiled-coil domain-containing protein 2, RB1-inducible coiled-coil protein 1 | Authors: | Fu, T, Pan, L. | Deposit date: | 2021-03-06 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural and biochemical advances on the recruitment of the autophagy-initiating ULK and TBK1 complexes by autophagy receptor NDP52. Sci Adv, 7, 2021
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4V3N
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![BU of 4v3n by Molmil](/molmil-images/mine/4v3n) | Membrane bound pleurotolysin prepore (TMH2 strand lock) trapped with engineered disulphide cross-link | Descriptor: | PLEUROTOLYSIN A, PLEUROTOLYSIN B | Authors: | Lukoyanova, N, Kondos, S.C, Farabella, I, Law, R.H.P, Reboul, C.F, Caradoc-Davies, T.T, Spicer, B.A, Kleifeld, O, Perugini, M, Ekkel, S, Hatfaludi, T, Oliver, K, Hotze, E.M, Tweten, R.K, Whisstock, J.C, Topf, M, Dunstone, M.A, Saibil, H.R. | Deposit date: | 2014-10-20 | Release date: | 2015-02-18 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (14 Å) | Cite: | Conformational Changes During Pore Formation by the Perforin-Related Protein Pleurotolysin. Plos Biol., 13, 2015
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