4ZQN
 
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis in the complex with IMP and the inhibitor P41 | | Descriptor: | 2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Kavitha, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-05-10 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds.
Plos One, 10, 2015
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4ZAV
 | | UbiX in complex with a covalent adduct between dimethylallyl monophosphate and reduced FMN | | Descriptor: | 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol, PHOSPHATE ION, SODIUM ION, ... | | Authors: | White, M.D, Leys, D. | | Deposit date: | 2015-04-14 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | UbiX is a flavin prenyltransferase required for bacterial ubiquinone biosynthesis.
Nature, 522, 2015
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5N7O
 | | EthR2 in complex with SMARt-420 compound | | Descriptor: | 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one, Probable transcriptional regulatory protein | | Authors: | Wohlkonig, A, Wintjens, R. | | Deposit date: | 2017-02-21 | | Release date: | 2017-04-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural analysis of the interaction between spiroisoxazoline SMARt-420 and the Mycobacterium tuberculosis repressor EthR2.
Biochem. Biophys. Res. Commun., 487, 2017
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5NG1
 | | TUBULIN-MTC-zampanolide complex | | Descriptor: | (2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide, (2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Field, J.J, Pera, B, Estevez Gallego, J, Calvo, E, Rodriguez-Salarichs, J, Saez-Calvo, G, Zuwerra, D, Jordi, M, Prota, A.E, Menchon, G, Miller, J.H, Altmann, K.-H, Diaz, J.F. | | Deposit date: | 2017-03-16 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Zampanolide Binding to Tubulin Indicates Cross-Talk of Taxane Site with Colchicine and Nucleotide Sites.
J. Nat. Prod., 81, 2018
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4ZJS
 | | Crystal structure of a chimeric acetylcholine binding protein from Aplysia Californica (Ac-AChBP) containing the main immunogenic region (MIR) from the human alpha 1 subunit of the muscle nicotinic acetylcholine receptor in complex with anatoxin-A. | | Descriptor: | 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone, Acetylcholine receptor subunit alpha,Soluble acetylcholine receptor,Acetylcholine receptor subunit alpha,Soluble acetylcholine receptor | | Authors: | Talley, T.T, Bobango, J, Wu, J, Park, J.F, Luo, J, Lindsatrom, J, Taylor, P. | | Deposit date: | 2015-04-29 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2301 Å) | | Cite: | Main immunogenic region structure promotes binding of conformation-dependent myasthenia gravis autoantibodies, nicotinic acetylcholine receptor conformation maturation, and agonist sensitivity.
J. Neurosci., 29, 2009
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7H71
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1416571195 (CHIKV_MacB-x0441) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[(cyclopent-3-en-1-yl)amino]pyridine-4-carboxamide, CHLORIDE ION, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | Deposit date: | 2024-04-26 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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4ZQP
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis in the complex with IMP and the inhibitor MAD1 | | Descriptor: | 5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine, GLYCEROL, INOSINIC ACID, ... | | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Kavitha, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-05-10 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds.
Plos One, 10, 2015
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7K65
 | | Hedgehog receptor Patched (PTCH1) in complex with conformation selective nanobody TI23 | | 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-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ... | | Authors: | Zhang, Y, Bulkley, D.P, Liang, J, Manglik, A, Cheng, Y, Beachy, P.A. | | Deposit date: | 2020-09-18 | | Release date: | 2021-03-17 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Hedgehog pathway activation through nanobody-mediated conformational blockade of the Patched sterol conduit.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5NTI
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7KCC
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AG-270 | | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-10-05 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
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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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5NTN
 | | Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | | Descriptor: | (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1 | | Authors: | Kallen, J. | | Deposit date: | 2017-04-28 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds.
ChemMedChem, 12, 2017
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7GFW
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-fa06b69f-6 (Mpro-x11894) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-{(1Z)-1-[5-(morpholin-4-yl)thiophen-2-yl]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.569 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7K9T
 | | Co-crystal structure of alpha glucosidase with compound 5 | | Descriptor: | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, Alpha glucosidase 2 alpha neutral subunit, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum alpha-Glucosidases I and II with Antiviral Activity.
J.Med.Chem., 64, 2021
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7JXT
 | | Ovine COX-1 in complex with the subtype-selective derivative 2a | | Descriptor: | 2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Ko, Y, Iaselli, M, Miciaccia, M, Friedrich, L, Schneider, G, Scilimati, A, Cingolani, G. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design.
Adv Sci, 8, 2021
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7KOJ
 | | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide, ACETATE ION, ... | | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-11-09 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494
to be published
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4YFK
 | | Escherichia coli RNA polymerase in complex with squaramide compound 8. | | Descriptor: | 3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Molodtsov, V, Fleming, P.R, Eyermann, C.J, Ferguson, A.D, Foulk, M.A, McKinney, D.C, Masse, C.E, Buurman, E.T, Murakami, K.S. | | Deposit date: | 2015-02-25 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.571 Å) | | Cite: | X-ray Crystal Structures of Escherichia coli RNA Polymerase with Switch Region Binding Inhibitors Enable Rational Design of Squaramides with an Improved Fraction Unbound to Human Plasma Protein.
J.Med.Chem., 58, 2015
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7JMS
 | | Structure of the Hazara virus OTU bound to ubiquitin | | Descriptor: | CALCIUM ION, GLYCEROL, Polyubiquitin-B, ... | | Authors: | Dzimianski, J.V, Pegan, S.D. | | Deposit date: | 2020-08-02 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Flipping the substrate preference of Hazara virus ovarian tumour domain protease through structure-based mutagenesis.
Acta Crystallogr D Struct Biol, 76, 2020
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5OHK
 | | Crystal structure of USP30 in covalent complex with ubiquitin propargylamide (high resolution) | | Descriptor: | Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 30,Ubiquitin carboxyl-terminal hydrolase 30,Ubiquitin carboxyl-terminal hydrolase 30, ZINC ION, ... | | Authors: | Gersch, M, Komander, D. | | Deposit date: | 2017-07-17 | | Release date: | 2017-09-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Mechanism and regulation of the Lys6-selective deubiquitinase USP30.
Nat. Struct. Mol. Biol., 24, 2017
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5AGZ
 | | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | | Descriptor: | (3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, PROTEASE | | Authors: | Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Unge, J. | | Deposit date: | 2015-02-04 | | Release date: | 2015-05-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II).
J.Med.Chem., 58, 2015
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7KV8
 | | Chimeric flavivirus between Binjari virus and Dengue virus serotype-2 | | Descriptor: | (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope protein E, ... | | Authors: | Hardy, J.M, Venugopal, H.V, Newton, N.D, Watterson, D, Coulibaly, F.J. | | Deposit date: | 2020-11-27 | | Release date: | 2020-12-23 | | Last modified: | 2021-11-24 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | A unified route for flavivirus structures uncovers essential pocket factors conserved across pathogenic viruses.
Nat Commun, 12, 2021
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4Y6M
 | | Structure of plasmepsin II from Plasmodium falciparum complexed with inhibitor PG418 | | Descriptor: | GLYCEROL, Plasmepsin-2, ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide | | Authors: | Recacha, R, Akopjana, I, Tars, K, Jaudzems, K. | | Deposit date: | 2015-02-13 | | Release date: | 2015-12-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors.
Acta Crystallogr.,Sect.F, 71, 2015
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4Y4F
 | | Crystal structure of the mCD1d/GCK127/iNKTCR ternary complex | | Descriptor: | (1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Yu, E.D. | | Deposit date: | 2015-02-10 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Structural modifications of alphaGalCer in both lipid and carbohydrate moiety influence activation of murine and human iNKT cells
To Be Published
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7KIA
 | | Crystal structure of FGFR2 kinase domain gatekeeper mutant V564F in complex with covalent compound 19 | | Descriptor: | 1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one, CITRATE ANION, Fibroblast growth factor receptor 2, ... | | Authors: | Ke, J, Wibowo, A.S, Carter, J.J, Larsen, N.A. | | Deposit date: | 2020-10-23 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery of Aminopyrazole Derivatives as Potent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR2 and 3.
Acs Med.Chem.Lett., 12, 2021
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4ZI7
 | | CRYSTAL STRUCTURE OF TUBULIN-STATHMIN-TTL-HTI286 COMPLEX | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | | Authors: | Wang, Y, Zhang, R. | | Deposit date: | 2015-04-27 | | Release date: | 2016-07-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Structural Insights into the Pharmacophore of Vinca Domain Inhibitors of Microtubules
Mol.Pharmacol., 89, 2016
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