5M2F
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![BU of 5m2f by Molmil](/molmil-images/mine/5m2f) | Crystal structure of human AKR1B10 complexed with NADP+ and the synthetic retinoid UVI2008 | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid, Aldo-keto reductase family 1 member B10, ... | Authors: | Ruiz, F.X, Cousido-Siah, A, Mitschler, A, Porte, S, Alvarez, S, Dominguez, M, Alvarez, R, de Lera, A.R, Pares, X, Farres, J, Podjarny, A. | Deposit date: | 2016-10-12 | Release date: | 2017-02-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.503 Å) | Cite: | Structural basis for the inhibition of AKR1B10 by the C3 brominated TTNPB derivative UVI2008. Chem. Biol. Interact., 276, 2017
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7POO
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![BU of 7poo by Molmil](/molmil-images/mine/7poo) | Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with foliosidine in P212121. | Descriptor: | ACETATE ION, BFT-3, PROLINE, ... | Authors: | Eckhard, U, Guevara, T, Gomis-Ruth, F.X. | Deposit date: | 2021-09-09 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis. Protein Sci., 31, 2022
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7POQ
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![BU of 7poq by Molmil](/molmil-images/mine/7poq) | Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with foliosidine in P41212. | Descriptor: | 1,2-ETHANEDIOL, BFT-3, CHLORIDE ION, ... | Authors: | Eckhard, U, Guevara, T, Gomis-Ruth, F.X. | Deposit date: | 2021-09-09 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis. Protein Sci., 31, 2022
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7SV2
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![BU of 7sv2 by Molmil](/molmil-images/mine/7sv2) | Human Cytochrome P450 (CYP) 3A5 ternary complex with azamulin | Descriptor: | (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate, Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hsu, M, Johnson, E.F. | Deposit date: | 2021-11-18 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structural characterization of the homotropic cooperative binding of azamulin to human cytochrome P450 3A5. J.Biol.Chem., 298, 2022
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7AJQ
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![BU of 7ajq by Molmil](/molmil-images/mine/7ajq) | cryo-EM structure of ExbBD from Serratia Marcescens | Descriptor: | Biopolymer transport protein ExbB, Biopolymer transport protein ExbD | Authors: | Biou, V, Adaixo, R, Coureux, P.D, Delepelaire, P, Chami, M. | Deposit date: | 2020-09-29 | Release date: | 2021-10-06 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Structural and molecular determinants for the interaction of ExbB from Serratia marcescens and HasB, a TonB paralog. Commun Biol, 5, 2022
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7PND
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![BU of 7pnd by Molmil](/molmil-images/mine/7pnd) | Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis at 1.85 A resolution. | Descriptor: | BFT-3, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Eckhard, U, Guevara, T, Gomis-Ruth, F.X. | Deposit date: | 2021-09-06 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis. Protein Sci., 31, 2022
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7POL
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![BU of 7pol by Molmil](/molmil-images/mine/7pol) | Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with flumequine | Descriptor: | (12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid, BFT-3, CHLORIDE ION, ... | Authors: | Eckhard, U, Guevara, T, Gomis-Ruth, F.X. | Deposit date: | 2021-09-09 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis. Protein Sci., 31, 2022
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7POU
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![BU of 7pou by Molmil](/molmil-images/mine/7pou) | Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with hesperetin. | Descriptor: | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, BFT-3, DIMETHYL SULFOXIDE, ... | Authors: | Eckhard, U, Guevara, T, Gomis-Ruth, F.X. | Deposit date: | 2021-09-09 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis. Protein Sci., 31, 2022
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3WPS
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![BU of 3wps by Molmil](/molmil-images/mine/3wps) | crystal structure of the GAP domain of MgcRacGAP(S387D) | Descriptor: | Rac GTPase-activating protein 1, SULFATE ION | Authors: | Murayama, K, Kato-murayama, M, Shirouzu, M, Kitamura, T, Yokoyama, S. | Deposit date: | 2014-01-15 | Release date: | 2015-01-21 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | crystal structure of the GAP domain of MgcRacGAP To be Published
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6P2U
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![BU of 6p2u by Molmil](/molmil-images/mine/6p2u) | Structure of Mortalin-NBD with N6-propargyladenosine-5'-diphosphate | Descriptor: | 9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Moseng, M.A, Page, R.C. | Deposit date: | 2019-05-22 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2- and N6-functionalized adenosine-5'-diphosphate analogs for the inhibition of mortalin. Febs Lett., 593, 2019
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8GHU
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![BU of 8ghu by Molmil](/molmil-images/mine/8ghu) | |
7W47
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![BU of 7w47 by Molmil](/molmil-images/mine/7w47) | Crystal structure of the gastric proton pump complexed with tegoprazan | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Potassium-transporting ATPase alpha chain 1, ... | Authors: | Abe, K, Tanaka, S, Morita, M, Yamagishi, T. | Deposit date: | 2021-11-26 | Release date: | 2022-01-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Basis for Binding of Potassium-Competitive Acid Blockers to the Gastric Proton Pump. J.Med.Chem., 65, 2022
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7PDW
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![BU of 7pdw by Molmil](/molmil-images/mine/7pdw) | Crystal structure of parent TCR (728) complexed to HLA-A*02:01 presenting MAGE-A10 9-mer peptide | Descriptor: | Beta-2-microglobulin, GLYCEROL, MHC class I antigen, ... | Authors: | Simister, P.C, Border, E.C, Vieira, J.F, Pumphrey, N.J. | Deposit date: | 2021-08-09 | Release date: | 2022-08-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structural insights into engineering a T-cell receptor targeting MAGE-A10 with higher affinity and specificity for cancer immunotherapy. J Immunother Cancer, 10, 2022
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7W48
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![BU of 7w48 by Molmil](/molmil-images/mine/7w48) | |
7W49
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![BU of 7w49 by Molmil](/molmil-images/mine/7w49) | Crystal structure of the gastric proton pump complexed with soraprazan | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Potassium-transporting ATPase alpha chain 1, ... | Authors: | Abe, K, Tanaka, S. | Deposit date: | 2021-11-26 | Release date: | 2022-01-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural Basis for Binding of Potassium-Competitive Acid Blockers to the Gastric Proton Pump. J.Med.Chem., 65, 2022
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6PF7
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![BU of 6pf7 by Molmil](/molmil-images/mine/6pf7) | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)benzoic acid | Descriptor: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2019-06-21 | Release date: | 2019-10-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.795 Å) | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
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8GJK
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![BU of 8gjk by Molmil](/molmil-images/mine/8gjk) | Multi-drug efflux pump RE-CmeB bound with ampicillin | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Efflux pump membrane transporter | Authors: | Zhang, Z. | Deposit date: | 2023-03-16 | Release date: | 2023-05-31 | Last modified: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (3.16 Å) | Cite: | Cryo-Electron Microscopy Structures of a Campylobacter Multidrug Efflux Pump Reveal a Novel Mechanism of Drug Recognition and Resistance. Microbiol Spectr, 11, 2023
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8GJL
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![BU of 8gjl by Molmil](/molmil-images/mine/8gjl) | multi-drug efflux pump RE-CmeB bound with Ciprofloxacin | Descriptor: | 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID, Efflux pump membrane transporter | Authors: | Zhang, Z. | Deposit date: | 2023-03-16 | Release date: | 2023-05-31 | Last modified: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (3.44 Å) | Cite: | Cryo-Electron Microscopy Structures of a Campylobacter Multidrug Efflux Pump Reveal a Novel Mechanism of Drug Recognition and Resistance. Microbiol Spectr, 11, 2023
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3W6R
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![BU of 3w6r by Molmil](/molmil-images/mine/3w6r) | |
8GJJ
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![BU of 8gjj by Molmil](/molmil-images/mine/8gjj) | Multi-drug efflux pump RE-CmeB Apo form | Descriptor: | Efflux pump membrane transporter | Authors: | Zhang, Z. | Deposit date: | 2023-03-15 | Release date: | 2023-05-31 | Last modified: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (3.08 Å) | Cite: | Cryo-Electron Microscopy Structures of a Campylobacter Multidrug Efflux Pump Reveal a Novel Mechanism of Drug Recognition and Resistance. Microbiol Spectr, 11, 2023
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7W4A
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![BU of 7w4a by Molmil](/molmil-images/mine/7w4a) | Cryo-EM structure of the gastric proton pump complexed with revaprazan | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ... | Authors: | Abe, K, Tanaka, S, Morita, M, Yamagishi, T. | Deposit date: | 2021-11-26 | Release date: | 2022-03-02 | Last modified: | 2022-07-20 | Method: | ELECTRON MICROSCOPY (2.76 Å) | Cite: | Structural Basis for Binding of Potassium-Competitive Acid Blockers to the Gastric Proton Pump. J.Med.Chem., 65, 2022
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4Q9L
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![BU of 4q9l by Molmil](/molmil-images/mine/4q9l) | P-glycoprotein cocrystallised with QZ-Phe | Descriptor: | (30F)F(30F)F(30F)F Peptide, Multidrug resistance protein 1A | Authors: | McGrath, A.P, Szewczyk, P, Chang, G. | Deposit date: | 2014-05-01 | Release date: | 2015-03-04 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Snapshots of ligand entry, malleable binding and induced helical movement in P-glycoprotein. Acta Crystallogr.,Sect.D, 71, 2015
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8GK4
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![BU of 8gk4 by Molmil](/molmil-images/mine/8gk4) | Multi-drug efflux pump RE-CmeB bound with Chloramphenicol | Descriptor: | CHLORAMPHENICOL, Efflux pump membrane transporter | Authors: | Zhang, Z. | Deposit date: | 2023-03-17 | Release date: | 2023-05-31 | Last modified: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (3.12 Å) | Cite: | Cryo-Electron Microscopy Structures of a Campylobacter Multidrug Efflux Pump Reveal a Novel Mechanism of Drug Recognition and Resistance. Microbiol Spectr, 11, 2023
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6YK3
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![BU of 6yk3 by Molmil](/molmil-images/mine/6yk3) | Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound ( S) - 1- [2'-Amino-2'-carboxyethyl]-5 ,7- dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 1.20A | Descriptor: | (S)-1-[2'-Amino-2'-carboxyethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione, AMMONIUM ION, CHLORIDE ION, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2020-04-05 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions. Acs Chem Neurosci, 11, 2020
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5MQ4
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![BU of 5mq4 by Molmil](/molmil-images/mine/5mq4) | Crystal Structure of the leucine zipper of human PRKCBP1 | Descriptor: | Protein kinase C-binding protein 1, SULFATE ION, ZINC ION | Authors: | Krojer, T, Savitsky, P, Picaud, S, Newman, J, Tallant, C, Heroven, C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P. | Deposit date: | 2016-12-20 | Release date: | 2017-01-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structure of the leucine zipper of human PRKCBP1 To Be Published
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