8TOV
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![BU of 8tov by Molmil](/molmil-images/mine/8tov) | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide, Matrix protein p17 | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | Deposit date: | 2023-08-04 | Release date: | 2023-12-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators. J.Med.Chem., 66, 2023
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7MER
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![BU of 7mer by Molmil](/molmil-images/mine/7mer) | Structure of ALDH4A1 complexed with trans-4-Hydroxy-L-proline | Descriptor: | 4-HYDROXYPROLINE, DI(HYDROXYETHYL)ETHER, Delta-1-pyrroline-5-carboxylate dehydrogenase, ... | Authors: | Bogner, A.N, Stiers, K.M, Tanner, J.J. | Deposit date: | 2021-04-07 | Release date: | 2021-06-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structural basis for the stereospecific inhibition of the dual proline/hydroxyproline catabolic enzyme ALDH4A1 by trans-4-hydroxy-L-proline. Protein Sci., 30, 2021
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5W57
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![BU of 5w57 by Molmil](/molmil-images/mine/5w57) | Structure of Holo AztC | Descriptor: | Periplasmic solute binding protein, ZINC ION | Authors: | Avalos, D, Yukl, E.T. | Deposit date: | 2017-06-14 | Release date: | 2017-09-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mechanisms of zinc binding to the solute-binding protein AztC and transfer from the metallochaperone AztD. J. Biol. Chem., 292, 2017
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8AH4
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6FK1
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![BU of 6fk1 by Molmil](/molmil-images/mine/6fk1) | Cyclophilin A | Descriptor: | 1,2-ETHANEDIOL, Peptidyl-prolyl cis-trans isomerase A | Authors: | Lisboa, J, dos Santos, N.M.S. | Deposit date: | 2018-01-23 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.299 Å) | Cite: | Production, crystallization and structure determination of cyclophilin A from Mus musculus To Be Published
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7PRR
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![BU of 7prr by Molmil](/molmil-images/mine/7prr) | Structure of the ligand binding domain of the PctD (PA4633) chemoreceptor of Pseudomonas aeruginosa PAO1 in complex with acetylcholine | Descriptor: | ACETYLCHOLINE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Gavira, J.A, Matilla, M.A, Martin-Mora, D, Krell, T. | Deposit date: | 2021-09-22 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Chemotaxis of the Human Pathogen Pseudomonas aeruginosa to the Neurotransmitter Acetylcholine. Mbio, 13, 2022
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6XVP
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![BU of 6xvp by Molmil](/molmil-images/mine/6xvp) | Crystal structure of Neprilysin in complex with Sampatrilat. | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Neprilysin, ... | Authors: | Cozier, G.E, Acharya, K.R, Sharma, U. | Deposit date: | 2020-01-22 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Molecular Basis for Omapatrilat and Sampatrilat Binding to Neprilysin-Implications for Dual Inhibitor Design with Angiotensin-Converting Enzyme. J.Med.Chem., 63, 2020
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7MS7
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![BU of 7ms7 by Molmil](/molmil-images/mine/7ms7) | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with (5-((4-(4-chlorophenyl)piperidin-1-yl)sulfonyl)picolinoyl)glycine | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, N-{5-[4-(4-chlorophenyl)piperidine-1-sulfonyl]pyridine-2-carbonyl}glycine, ... | Authors: | Mann, M.K, Zepeda-Velazquez, C.A, Alvarez, H.G, Dong, A, Kiyota, T, Aman, A, Arrowsmith, C.H, Al-Awar, R, Harding, R.J, Schapira, M. | Deposit date: | 2021-05-10 | Release date: | 2021-06-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure-Activity Relationship of USP5 Inhibitors. J.Med.Chem., 64, 2021
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6FK4
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![BU of 6fk4 by Molmil](/molmil-images/mine/6fk4) | Structure of 3' phosphatase NExo (WT) from Neisseria bound to DNA substrate | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(P*GP*CP*TP*AP*GP*CP*GP*AP*AP*GP*CP*TP*AP*GP*A)-3'), Exodeoxyribonuclease III | Authors: | Silhan, J, Zhao, Q, Boura, E, Thomson, H, Foster, A, Tang, C.M, Freemont, P.S, Baldwin, G.S. | Deposit date: | 2018-01-23 | Release date: | 2018-10-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.297 Å) | Cite: | Structural basis for recognition and repair of the 3'-phosphate by NExo, a base excision DNA repair nuclease from Neisseria meningitidis. Nucleic Acids Res., 46, 2018
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8AKL
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![BU of 8akl by Molmil](/molmil-images/mine/8akl) | Acyl-enzyme complex of meropenem bound to deacylation mutant KPC-2 (E166Q) | Descriptor: | (2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | Deposit date: | 2022-07-29 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase. J.Am.Chem.Soc., 145, 2023
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6Q6B
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![BU of 6q6b by Molmil](/molmil-images/mine/6q6b) | Structure of the copper storage protein, Ccsp, from Streptomyces lividans loaded with 10 copper equivalents | Descriptor: | COPPER (I) ION, COPPER (II) ION, Cytosolic copper storage protein | Authors: | Straw, M.L, Hough, M.A, Worrall, J.A.R. | Deposit date: | 2018-12-10 | Release date: | 2019-07-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Histidine Residue and a Tetranuclear Cuprous-thiolate Cluster Dominate the Copper Loading Landscape of a Copper Storage Protein from Streptomyces lividans. Chemistry, 25, 2019
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6HLA
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![BU of 6hla by Molmil](/molmil-images/mine/6hla) | wild-type NuoEF from Aquifex aeolicus - reduced form bound to NADH | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | Deposit date: | 2018-09-11 | Release date: | 2019-06-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I. Nat Commun, 10, 2019
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6FK8
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![BU of 6fk8 by Molmil](/molmil-images/mine/6fk8) | Crystal structure of N2C/D282C stabilized opsin bound to RS08 | Descriptor: | (2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one, PALMITIC ACID, Rhodopsin, ... | Authors: | Mattle, D, Standfuss, J, Dawson, R. | Deposit date: | 2018-01-23 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Ligand channel in pharmacologically stabilized rhodopsin. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7M32
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![BU of 7m32 by Molmil](/molmil-images/mine/7m32) | Dihydropyrimidine Dehydrogenase (DPD) C671A Mutant Soaked with Uracil and NADPH Anaerobically | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, ALANINE, Dihydropyrimidine dehydrogenase [NADP(+)], ... | Authors: | Butrin, A, Beaupre, B, Forouzesh, D, Liu, D, Moran, G. | Deposit date: | 2021-03-18 | Release date: | 2021-06-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Perturbing the Movement of Hydrogens to Delineate and Assign Events in the Reductive Activation and Turnover of Porcine Dihydropyrimidine Dehydrogenase. Biochemistry, 60, 2021
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6XX3
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6FKD
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![BU of 6fkd by Molmil](/molmil-images/mine/6fkd) | Crystal structure of N2C/D282C stabilized opsin bound to RS16 | Descriptor: | 5-chloranyl-2-(2-oxidanylidene-2-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethyl)-3~{H}-pyridin-6-one, PALMITIC ACID, Rhodopsin, ... | Authors: | Mattle, D, Standfuss, J, Dawson, R. | Deposit date: | 2018-01-23 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Ligand channel in pharmacologically stabilized rhodopsin. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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8AH7
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6Q6K
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![BU of 6q6k by Molmil](/molmil-images/mine/6q6k) | Crystal structure of recombinant human beta-glucocerebrosidase in complex with cyclophellitol activity based probe with Cy5 tag (ME569) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2018-12-11 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Functionalized Cyclophellitols Are Selective Glucocerebrosidase Inhibitors and Induce a Bona Fide Neuropathic Gaucher Model in Zebrafish. J.Am.Chem.Soc., 141, 2019
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6HMG
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![BU of 6hmg by Molmil](/molmil-images/mine/6hmg) | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-glucosamine) | Descriptor: | (1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, ACETATE ION, Glycosyl hydrolase family 71, ... | Authors: | Sobala, L.F, Lu, D, Zhu, S, Bernardo-Seisdedos, G, Millet, O, Zhang, Y, Sollogoub, M, Jimenez-Barbero, J, Davies, G.J. | Deposit date: | 2018-09-12 | Release date: | 2018-09-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | From 1,4-Disaccharide to 1,3-Glycosyl Carbasugar: Synthesis of a Bespoke Inhibitor of Family GH99 Endo-alpha-mannosidase. Org.Lett., 20, 2018
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5W56
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![BU of 5w56 by Molmil](/molmil-images/mine/5w56) | Structure of Apo AztC | Descriptor: | GLYCEROL, Periplasmic solute binding protein, SODIUM ION | Authors: | Avalos, D, Yukl, E.T. | Deposit date: | 2017-06-14 | Release date: | 2017-09-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Mechanisms of zinc binding to the solute-binding protein AztC and transfer from the metallochaperone AztD. J. Biol. Chem., 292, 2017
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6XY4
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6G1T
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![BU of 6g1t by Molmil](/molmil-images/mine/6g1t) | TraN, a repressor of an Enterococcus conjugative type IV secretion system | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, AM32, DNA (34-MER) | Authors: | Goessweiner-Mohr, N, Kohler, V, Keller, W. | Deposit date: | 2018-03-22 | Release date: | 2018-07-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | TraN: A novel repressor of an Enterococcus conjugative type IV secretion system. Nucleic Acids Res., 46, 2018
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6HMK
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![BU of 6hmk by Molmil](/molmil-images/mine/6hmk) | POLYADPRIBOSYL GLYCOHYDROLASE IN COMPLEX WITH PDD00016690 | Descriptor: | 1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tucker, J.A, Barkauskaite, E. | Deposit date: | 2018-09-12 | Release date: | 2018-11-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides. J.Med.Chem., 61, 2018
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8AEP
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![BU of 8aep by Molmil](/molmil-images/mine/8aep) | Reductase domain of the carboxylate reductase of Neurospora crassa | Descriptor: | Acetyl-CoA synthetase-like protein, CHLORIDE ION, SULFATE ION | Authors: | Daniel, B, Schrufer, A, Marlene, L, Sagmeister, T, Pavkov-Keller, T. | Deposit date: | 2022-07-13 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of the Reductase Domain of a Fungal Carboxylic Acid Reductase and Its Substrate Scope in Thioester and Aldehyde Reduction. Acs Catalysis, 12, 2022
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6XZ3
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![BU of 6xz3 by Molmil](/molmil-images/mine/6xz3) | Crystal structure of TLNRD1 4-helix bundle | Descriptor: | 1,2-ETHANEDIOL, Talin rod domain-containing protein 1 | Authors: | Cowell, A, Singh, A.K, Brown, D.G, Goult, B.T. | Deposit date: | 2020-02-01 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Talin rod domain-containing protein 1 (TLNRD1) is a novel actin-bundling protein which promotes filopodia formation. J.Cell Biol., 220, 2021
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