6OA0
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![BU of 6oa0 by Molmil](/molmil-images/mine/6oa0) | Structure of human PARG complexed with JA2-9 | Descriptor: | 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid, Poly(ADP-ribose) glycohydrolase | Authors: | Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A. | Deposit date: | 2019-03-15 | Release date: | 2019-12-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death. Nat Commun, 10, 2019
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7SKY
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![BU of 7sky by Molmil](/molmil-images/mine/7sky) | Pertussis toxin S1 bound to NAD+ | Descriptor: | IODIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pertussis toxin subunit 1 | Authors: | Littler, D.R, Beddoe, T, Pulliainen, A, Rossjohn, J. | Deposit date: | 2021-10-21 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.37000132 Å) | Cite: | Crystal structures of pertussis toxin with NAD + and analogs provide structural insights into the mechanism of its cytosolic ADP-ribosylation activity. J.Biol.Chem., 298, 2022
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5LOM
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![BU of 5lom by Molmil](/molmil-images/mine/5lom) | Crystal structure of the PBP SocA from Agrobacterium tumefaciens C58 in complex with DFG at 1.5 A resolution | Descriptor: | 1,2-ETHANEDIOL, Deoxyfructosyl-amino Acid Transporter Periplasmic Binding Protein, Deoxyfructosylglutamine | Authors: | Marty, L, Vigouroux, A, Morera, S. | Deposit date: | 2016-08-09 | Release date: | 2016-09-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Basis for High Specificity of Amadori Compound and Mannopine Opine Binding in Bacterial Pathogens. J.Biol.Chem., 291, 2016
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6ZT5
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![BU of 6zt5 by Molmil](/molmil-images/mine/6zt5) | Complex between a homodimer of Mycobacterium smegmatis MfpA and a single copy of the N-terminal 47 kDa fragment of the Mycobacterium smegmatis DNA Gyrase B subunit | Descriptor: | DNA gyrase subunit B, Pentapeptide repeat protein MfpA, SULFATE ION | Authors: | Feng, L, Mundy, J.E.A, Stevenson, C.E.M, Mitchenall, L.A, Lawson, D.M, Mi, K, Maxwell, A. | Deposit date: | 2020-07-17 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The pentapeptide-repeat protein, MfpA, interacts with mycobacterial DNA gyrase as a DNA T-segment mimic. Proc.Natl.Acad.Sci.USA, 118, 2021
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6ZT4
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![BU of 6zt4 by Molmil](/molmil-images/mine/6zt4) | Pentapeptide repeat protein MfpA from Mycobacterium smegmatis | Descriptor: | 1,2-ETHANEDIOL, Pentapeptide repeat protein MfpA | Authors: | Feng, L, Mundy, J.E.A, Stevenson, C.E.M, Mitchenall, L.A, Lawson, D.M, Mi, K, Maxwell, A. | Deposit date: | 2020-07-17 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | The pentapeptide-repeat protein, MfpA, interacts with mycobacterial DNA gyrase as a DNA T-segment mimic. Proc.Natl.Acad.Sci.USA, 118, 2021
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5LLH
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![BU of 5llh by Molmil](/molmil-images/mine/5llh) | Crystal structure of human carbonic anhydrase isozyme II with 4-(1,3-Benzothiazol-2-ylthio)-2,3,5,6-tetrafluorobenzenesulfonamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, BICINE, ... | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | Deposit date: | 2016-07-27 | Release date: | 2017-08-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding. PeerJ, 6, 2018
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6XY7
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![BU of 6xy7 by Molmil](/molmil-images/mine/6xy7) | Human SHIP1 with magnesium and phosphate bound to the active site | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Bradshaw, W.J, Scacioc, A, Fernandez-Cid, A, Mckinley, G, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-01-29 | Release date: | 2020-02-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.086 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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6U67
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![BU of 6u67 by Molmil](/molmil-images/mine/6u67) | Mcl-1 bound to compound 24 | Descriptor: | 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid, BIPHENYL, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Stuckey, J.A. | Deposit date: | 2019-08-29 | Release date: | 2020-03-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins. J.Med.Chem., 63, 2020
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8P5V
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![BU of 8p5v by Molmil](/molmil-images/mine/8p5v) | Single particle cryo-EM structure of homohexameric 2-oxoglutarate dehydrogenase OdhA from Corynebacterium glutamicum in complex with the product succinyl-CoA | Descriptor: | 2-oxoglutarate dehydrogenase E1/E2 component, ACETYL COENZYME *A, MAGNESIUM ION, ... | Authors: | Yang, L, Mechaly, A.M, Bellinzoni, M. | Deposit date: | 2023-05-24 | Release date: | 2023-08-16 | Last modified: | 2023-08-23 | Method: | ELECTRON MICROSCOPY (2.07 Å) | Cite: | High resolution cryo-EM and crystallographic snapshots of the actinobacterial two-in-one 2-oxoglutarate dehydrogenase. Nat Commun, 14, 2023
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8T5X
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![BU of 8t5x by Molmil](/molmil-images/mine/8t5x) | Probing the dissociation pathway of a kinetically labile transthyretin mutant (A25T) | Descriptor: | Transthyretin | Authors: | Ferguson, J.A, Sun, X, Leach, B.I, Stanfield, R.L, Dyson, H.J, Wright, P.E. | Deposit date: | 2023-06-14 | Release date: | 2023-08-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Probing the Dissociation Pathway of a Kinetically Labile Transthyretin Mutant. J.Am.Chem.Soc., 146, 2024
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6OXP
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![BU of 6oxp by Molmil](/molmil-images/mine/6oxp) | HIV-1 Protease NL4-3 WT in Complex with UMass3 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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5LHF
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6U6X
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![BU of 6u6x by Molmil](/molmil-images/mine/6u6x) | Human SAMHD1 bound to deoxyribo(C*G*C*C*T)-oligonucleotide | Descriptor: | DNA SC-GS-SC-SC-DT, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ZINC ION | Authors: | Taylor, A.B, Bhattacharya, A, Wang, Z, Ivanov, D.N. | Deposit date: | 2019-08-30 | Release date: | 2020-09-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Nucleic acid binding by SAMHD1 contributes to the antiretroviral activity and is enhanced by the GpsN modification. Nat Commun, 12, 2021
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7AD6
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![BU of 7ad6 by Molmil](/molmil-images/mine/7ad6) | Crystal structure of human complement C5 in complex with the K92 bovine knob domain peptide. | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CYSTEINE, ... | Authors: | Macpherson, A, van den Elsen, J.M.H, Schulze, M.E, Birtley, J.R. | Deposit date: | 2020-09-14 | Release date: | 2021-03-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | The allosteric modulation of Complement C5 by knob domain peptides. Elife, 10, 2021
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6OXS
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![BU of 6oxs by Molmil](/molmil-images/mine/6oxs) | HIV-1 Protease NL4-3 WT in Complex with LR-76 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.989 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6O4I
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![BU of 6o4i by Molmil](/molmil-images/mine/6o4i) | Structure of ALDH7A1 mutant E399D complexed with alpha-aminoadipate | Descriptor: | 1,2-ETHANEDIOL, 2-AMINOHEXANEDIOIC ACID, Alpha-aminoadipic semialdehyde dehydrogenase | Authors: | Tanner, J.J, Korasick, D.A, Laciak, A.R. | Deposit date: | 2019-02-28 | Release date: | 2019-11-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural analysis of pathogenic mutations targeting Glu427 of ALDH7A1, the hot spot residue of pyridoxine-dependent epilepsy. J. Inherit. Metab. Dis., 43, 2020
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7PQ3
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![BU of 7pq3 by Molmil](/molmil-images/mine/7pq3) | Crystal Structure of the Ring Nuclease 0811 from Sulfolobus islandicus (Sis0811) in complex with its post-catalytic reaction product | Descriptor: | 3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine, CRISPR-associated protein, APE2256 family | Authors: | Molina, R, Jensen, A.L.G, Marchena-Hurtado, J, Lopez-Mendez, B, Stella, S, Montoya, G. | Deposit date: | 2021-09-16 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural basis of cyclic oligoadenylate degradation by ancillary Type III CRISPR-Cas ring nucleases. Nucleic Acids Res., 49, 2021
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5LQ6
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![BU of 5lq6 by Molmil](/molmil-images/mine/5lq6) | Salmonella effector SpvD - R161 variant | Descriptor: | SODIUM ION, Virulence protein vsdE | Authors: | Zhang, Y, Grabe, G.J, Rolhion, N, Yang, Y, Holden, D.W, Hare, S.A. | Deposit date: | 2016-08-16 | Release date: | 2016-11-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | The Salmonella Effector SpvD Is a Cysteine Hydrolase with a Serovar-specific Polymorphism Influencing Catalytic Activity, Suppression of Immune Responses, and Bacterial Virulence. J. Biol. Chem., 291, 2016
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7PQ2
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![BU of 7pq2 by Molmil](/molmil-images/mine/7pq2) | Crystal Structure of the Ring Nuclease 0811 from Sulfolobus islandicus (Sis0811) in its apo form | Descriptor: | CRISPR-associated protein, APE2256 family, CRISPR Ring Nuclease | Authors: | Molina, R, Jensen, A.L.G, Marchena-Hurtado, J, Lopez-Mendez, B, Stella, S, Montoya, G. | Deposit date: | 2021-09-16 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Structural basis of cyclic oligoadenylate degradation by ancillary Type III CRISPR-Cas ring nucleases. Nucleic Acids Res., 49, 2021
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6TZG
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![BU of 6tzg by Molmil](/molmil-images/mine/6tzg) | ADC-7 in complex with boronic acid transition state inhibitor S17083 | Descriptor: | Beta-lactamase, [4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid | Authors: | Fish, E.R, Powers, R.A, Wallar, B.J. | Deposit date: | 2019-08-12 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.816 Å) | Cite: | 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase. Acs Infect Dis., 6, 2020
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5LQD
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![BU of 5lqd by Molmil](/molmil-images/mine/5lqd) | Trehalose-6-phosphate synthase, GDP-glucose-dependent OtsA | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Alpha,alpha-trehalose-phosphate synthase | Authors: | Miah, F, Asencion Diez, M.D, Stevenson, C.E.M, Lawson, D.M, Iglesias, A.A, Bornemann, S. | Deposit date: | 2016-08-16 | Release date: | 2016-12-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The Production and Utilization of GDP-glucose in the Biosynthesis of Trehalose 6-Phosphate by Streptomyces venezuelae. J. Biol. Chem., 292, 2017
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6UAS
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![BU of 6uas by Molmil](/molmil-images/mine/6uas) | Crystal structure of a GH128 (subgroup I) endo-beta-1,3-glucanase (E199A mutant) from Amycolatopsis mediterranei (AmGH128_I) in complex with laminaripentaose | Descriptor: | DI(HYDROXYETHYL)ETHER, Glycoside Hydrolase, ZINC ION, ... | Authors: | Vieira, P.S, Cabral, L, Costa, P.A.C.R, Santos, C.R, Murakami, M.T. | Deposit date: | 2019-09-11 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Structural insights into beta-1,3-glucan cleavage by a glycoside hydrolase family. Nat.Chem.Biol., 16, 2020
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8OX0
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![BU of 8ox0 by Molmil](/molmil-images/mine/8ox0) | Structure of apo telomeric nucleosome | Descriptor: | Histone H2A type 1-C, Histone H2B type 1-C/E/F/G/I, Histone H3.1, ... | Authors: | Hu, H, van Roon, A.M.M, Ghanim, G.E, Ahsan, B, Oluwole, A, Peak-Chew, S, Robinson, C.V, Nguyen, T.H.D. | Deposit date: | 2023-04-28 | Release date: | 2023-08-30 | Last modified: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (2.52 Å) | Cite: | Structural basis of telomeric nucleosome recognition by shelterin factor TRF1. Sci Adv, 9, 2023
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8T4C
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![BU of 8t4c by Molmil](/molmil-images/mine/8t4c) | |
6UAX
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![BU of 6uax by Molmil](/molmil-images/mine/6uax) | Crystal structure of a GH128 (subgroup II) endo-beta-1,3-glucanase from Sorangium cellulosum (ScGH128_II) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Santos, C.R, Costa, P.A.C.R, Domingues, M.N, Lima, E.A, Mandelli, F, Vieira, P.S, Murakami, M.T. | Deposit date: | 2019-09-11 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural insights into beta-1,3-glucan cleavage by a glycoside hydrolase family. Nat.Chem.Biol., 16, 2020
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