6ZJE
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![BU of 6zje by Molmil](/molmil-images/mine/6zje) | Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor Ap5A | Descriptor: | BIS(ADENOSINE)-5'-PENTAPHOSPHATE, CHLORIDE ION, GTP:AMP phosphotransferase AK3, ... | Authors: | Grundstrom, C, Rogne, P, Wolf-Watz, M, Sauer-Eriksson, A.E. | Deposit date: | 2020-06-28 | Release date: | 2020-09-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Structural Basis for GTP versus ATP Selectivity in the NMP Kinase AK3. Biochemistry, 59, 2020
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7M0N
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![BU of 7m0n by Molmil](/molmil-images/mine/7m0n) | The crystal structure of wild type PA endonuclease (A/Vietnam/1203/2004) in complex with Raltegravir | Descriptor: | GLYCEROL, MANGANESE (II) ION, N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide, ... | Authors: | Cuypers, M.G, Slavish, P.J, Yun, M.K, Dubois, R, Rankovic, Z, White, S.W. | Deposit date: | 2021-03-11 | Release date: | 2022-03-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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5VM2
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![BU of 5vm2 by Molmil](/molmil-images/mine/5vm2) | Crystal structure of ECK1772, an oxidoreductase/dehydrogenase of unknown specificity involved in membrane biogenesis from Escherichia coli | Descriptor: | Alcohol dehydrogenase, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Stogios, P.J, Skarina, T, McChesney, C, Di Leo, R, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-04-26 | Release date: | 2017-06-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.983 Å) | Cite: | Crystal structure of ECK1772, an oxidoreductase/dehydrogenase of unknown specificity involved in membrane biogenesis from Escherichia coli To Be Published
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5VRQ
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![BU of 5vrq by Molmil](/molmil-images/mine/5vrq) | Crystal structure of Legionella pneumophila effector AnkC | Descriptor: | Ankyrin repeat-containing protein | Authors: | Kozlov, G, Wong, K, Wang, W, Skubak, P, Munoz-Escobar, J, Liu, Y, Pannu, N.S, Gehring, K, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2017-05-11 | Release date: | 2017-11-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.205 Å) | Cite: | Ankyrin repeats as a dimerization module. Biochem. Biophys. Res. Commun., 495, 2018
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7RRX
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![BU of 7rrx by Molmil](/molmil-images/mine/7rrx) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-19 | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, CHLORIDE ION, Estrogen receptor | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2021-08-10 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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7RS8
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![BU of 7rs8 by Molmil](/molmil-images/mine/7rs8) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-16 | Descriptor: | (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2021-08-11 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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7LZ3
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![BU of 7lz3 by Molmil](/molmil-images/mine/7lz3) | Computational design of constitutively active cGAS | Descriptor: | Cyclic GMP-AMP synthase, GLYCEROL, ZINC ION | Authors: | Dowling, Q, Volkman, H.E, Gray, E.E, Ovchinnikov, S, Cambier, S, Bera, A.K, Bick, M, Kang, A, Stetson, D.B, King, N.P. | Deposit date: | 2021-03-08 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Computational design of constitutively active cGAS. Nat.Struct.Mol.Biol., 30, 2023
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8B04
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![BU of 8b04 by Molmil](/molmil-images/mine/8b04) | STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF AN ISOXAZOLONE INHIBITOR | Descriptor: | 2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Ferraroni, M, Giovannoni, P, Masini, V. | Deposit date: | 2022-09-07 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct., 1274, 2023
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7RS7
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![BU of 7rs7 by Molmil](/molmil-images/mine/7rs7) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | Descriptor: | (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, Estrogen receptor | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2021-08-11 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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5VYW
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![BU of 5vyw by Molmil](/molmil-images/mine/5vyw) | Crystal structure of Lactococcus lactis pyruvate carboxylase | Descriptor: | BIOTIN, MANGANESE (II) ION, Pyruvate carboxylase | Authors: | Choi, P.H, Tong, L. | Deposit date: | 2017-05-26 | Release date: | 2017-08-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural and functional studies of pyruvate carboxylase regulation by cyclic di-AMP in lactic acid bacteria. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8B1Y
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![BU of 8b1y by Molmil](/molmil-images/mine/8b1y) | STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF A 5-AZAINDAZOLE INHIBITOR | Descriptor: | 1-cyclopropylcarbonylpyrazolo[4,3-c]pyridine-3-carbonitrile, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Ferraroni, M, Giovannoni, P, Gerace, A. | Deposit date: | 2022-09-12 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct., 1274, 2023
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7RBR
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![BU of 7rbr by Molmil](/molmil-images/mine/7rbr) | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with a Lys48-linked di-ubiquitin | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Papain-like protease, ... | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lanham, B.T, Wydorski, P, Fushman, D, Joachimiak, L, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-07-06 | Release date: | 2021-09-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Dual domain recognition determines SARS-CoV-2 PLpro selectivity for human ISG15 and K48-linked di-ubiquitin. Nat Commun, 14, 2023
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5VNP
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5VXL
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![BU of 5vxl by Molmil](/molmil-images/mine/5vxl) | 2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3 | Descriptor: | Invasin IpaD, single-domain antibody JPS-G3 | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | Deposit date: | 2017-05-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3 To Be Published
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5VY1
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![BU of 5vy1 by Molmil](/molmil-images/mine/5vy1) | Crystal structure of the extended Tudor domain from BmPAPI | Descriptor: | Tudor and KH domain-containing protein homolog | Authors: | Hubbard, P.A, Pan, X, McNally, R, Ohtaki, A, Honda, S, Kirino, Y, Murali, R. | Deposit date: | 2017-05-24 | Release date: | 2017-06-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Structural studies of the Tudor domain from the Bombyx homolog of Drosophila PAPI: Implication to piRNA biogenesis To Be Published
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7LTB
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![BU of 7ltb by Molmil](/molmil-images/mine/7ltb) | Crystal Structure of Keratinicyclin B | Descriptor: | (2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol, 3-ammonio-2,3,6-trideoxy-alpha-L-arabino-hexopyranose-(1-2)-beta-D-glucopyranose, FORMIC ACID, ... | Authors: | Davis, K.M, Jeffrey, P.D, Seyedsayamdost, M.R. | Deposit date: | 2021-02-19 | Release date: | 2022-12-07 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Potent and specific antibiotic combination therapy against Clostridioides difficile. Nat.Chem.Biol., 20, 2024
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7LKC
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![BU of 7lkc by Molmil](/molmil-images/mine/7lkc) | Crystal Structure of Keratinimicin A | Descriptor: | (2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol, CHLORIDE ION, FORMIC ACID, ... | Authors: | Davis, K.M, Jeffrey, P.D, Seyedsayamdost, M.R. | Deposit date: | 2021-02-02 | Release date: | 2022-12-07 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Potent and specific antibiotic combination therapy against Clostridioides difficile. Nat.Chem.Biol., 20, 2024
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6YUU
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![BU of 6yuu by Molmil](/molmil-images/mine/6yuu) | Crystal structure of M. tuberculosis InhA inhibited by SKTS1 | Descriptor: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Eltschkner, S, Schiebel, J, Kehrein, J, Le, T.A, Davoodi, S, Merget, B, Weinrich, J.D, Tonge, P.J, Engels, B, Sotriffer, C.A, Kisker, C. | Deposit date: | 2020-04-27 | Release date: | 2021-03-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure. Acs Infect Dis., 7, 2021
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5VQH
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![BU of 5vqh by Molmil](/molmil-images/mine/5vqh) | Crystal structure of the extended Tudor domain from BmPAPI in complex with sDMA | Descriptor: | N3, N4-DIMETHYLARGININE, Tudor and KH domain-containing protein homolog | Authors: | Hubbard, P.A, Pan, X, Ohtaki, A, McNally, R, Honda, S, Kirino, Y, Murali, R. | Deposit date: | 2017-05-08 | Release date: | 2017-06-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural studies of the Tudor domain from the Bombyx homolog of Drosophila PAPI: Implication to piRNA biogenesis To Be Published
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6Z0C
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![BU of 6z0c by Molmil](/molmil-images/mine/6z0c) | Structure of in silico modelled artificial Maquette-3 protein | Descriptor: | Maquette-3, POTASSIUM ION | Authors: | Baumgart, M, Roepke, M, Muehlbauer, M.E, Asami, S, Mader, S.L, Fredriksson, K, Groll, M, Gamiz-Hernandez, A.P, Kaila, V.R.I. | Deposit date: | 2020-05-08 | Release date: | 2021-03-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design of buried charged networks in artificial proteins Nat Commun, 12, 2021
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7RTN
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![BU of 7rtn by Molmil](/molmil-images/mine/7rtn) | Cryo-EM structure of bluetongue virus capsid protein VP5 at low endosomal pH | Descriptor: | Outer capsid protein VP5 | Authors: | Xia, X, Wu, W.N, Cui, Y.X, Roy, P, Zhou, Z.H. | Deposit date: | 2021-08-13 | Release date: | 2021-11-03 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Bluetongue virus capsid protein VP5 perforates membranes at low endosomal pH during viral entry. Nat Microbiol, 6, 2021
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5VSM
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![BU of 5vsm by Molmil](/molmil-images/mine/5vsm) | Crystal structure of viperin with bound [4Fe-4S] cluster, 5'-deoxyadenosine, and L-methionine | Descriptor: | 5'-DEOXYADENOSINE, IRON/SULFUR CLUSTER, METHIONINE, ... | Authors: | Fenwick, M.K, Li, Y, Cresswell, P, Modis, Y, Ealick, S.E. | Deposit date: | 2017-05-11 | Release date: | 2017-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural studies of viperin, an antiviral radical SAM enzyme. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6Z35
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![BU of 6z35 by Molmil](/molmil-images/mine/6z35) | De-novo Maquette 2 protein with buried ion-pair | Descriptor: | Maquette 2-1ip | Authors: | Baumgart, M, Roepke, M, Muehlbauer, M, Asami, S, Mader, S, Fredriksson, K, Groll, M, Gamiz-Hernandez, A.P, Kaila, V.R.I. | Deposit date: | 2020-05-19 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Design of buried charged networks in artificial proteins. Nat Commun, 12, 2021
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6Z5G
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![BU of 6z5g by Molmil](/molmil-images/mine/6z5g) | The RSL - sulfonato-calix[8]arene complex, I23 form, citrate pH 4.0, solved by S-SAD | Descriptor: | Fucose-binding lectin protein, GLYCEROL, beta-D-fructopyranose, ... | Authors: | Engilberge, S, Ramberg, K, Crowley, P.B. | Deposit date: | 2020-05-26 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.278 Å) | Cite: | Facile Fabrication of Protein-Macrocycle Frameworks. J.Am.Chem.Soc., 143, 2021
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7RTO
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![BU of 7rto by Molmil](/molmil-images/mine/7rto) | Cryo-EM structure of bluetongue virus capsid protein VP5 at low endosomal pH intermediate state 2 | Descriptor: | Outer capsid protein VP5 | Authors: | Xia, X, Wu, W.N, Cui, Y.X, Roy, P, Zhou, Z.H. | Deposit date: | 2021-08-13 | Release date: | 2021-11-03 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Bluetongue virus capsid protein VP5 perforates membranes at low endosomal pH during viral entry. Nat Microbiol, 6, 2021
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