8K3V
 
 | | S. cerevisiae Chs1 in complex with UDP-GlcNAc | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Chitin synthase 1, MAGNESIUM ION, ... | | Authors: | Bai, L, Chen, D. | | Deposit date: | 2023-07-17 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure, catalysis, chitin transport, and selective inhibition of chitin synthase.
Nat Commun, 14, 2023
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8K3T
 | | S. cerevisiae Chs1 in complex with UDP | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Chitin synthase 1, MAGNESIUM ION, ... | | Authors: | Bai, L, Chen, D. | | Deposit date: | 2023-07-17 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.57 Å) | | Cite: | Structure, catalysis, chitin transport, and selective inhibition of chitin synthase.
Nat Commun, 14, 2023
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8JUE
 | | Crystal structure of glutaminase C in complex with compound 11 | | Descriptor: | 2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial | | Authors: | Wang, X, Hanyu, S, Tingting, D. | | Deposit date: | 2023-06-26 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Targeting the Subpocket Enables the Discovery of Thiadiazole-Pyridazine Derivatives as Glutaminase C Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8JUB
 | | Crystal structure of glutaminase C in complex with compound 27 | | Descriptor: | 3-[2-oxidanylidene-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid, Glutaminase kidney isoform, mitochondrial | | Authors: | Wang, X, Hanyu, S, Tingting, D. | | Deposit date: | 2023-06-26 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Targeting the Subpocket Enables the Discovery of Thiadiazole-Pyridazine Derivatives as Glutaminase C Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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5XK5
 | | Relaxed state of S65-phosphorylated ubiquitin | | Descriptor: | Polyubiquitin-B | | Authors: | Xu, D, Zhou, G, Qin, L.Y, Ran, M.L, Zhang, C.L, Liu, K, Liu, Z, Zhang, W.P, Tang, C. | | Deposit date: | 2017-05-05 | | Release date: | 2017-06-28 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Ubiquitin S65 phosphorylation engenders a pH-sensitive conformational switch
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8K5R
 | | CDK9/cyclin T1 in complex with KB-0742 | | Descriptor: | (1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine, Cyclin-T1, Cyclin-dependent kinase 9 | | Authors: | Zhou, M, Li, H, Gao, H, Trotter, B.W, Freeman, D. | | Deposit date: | 2023-07-24 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.751 Å) | | Cite: | Discovery of KB-0742, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of CDK9 for MYC-Dependent Cancers.
J.Med.Chem., 66, 2023
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5XY3
 | | Large subunit of Trichomonas vaginalis ribosome | | Descriptor: | 25S ribosomal RNA, 5.8S ribosomal RNA, 5S ribosomal RNA, ... | | Authors: | Li, Z, Guo, Q, Zheng, L, Ji, Y, Xie, Y, Lai, D, Lun, Z, Suo, X, Gao, N. | | Deposit date: | 2017-07-06 | | Release date: | 2017-08-30 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM structures of the 80S ribosomes from human parasites Trichomonas vaginalis and Toxoplasma gondii
Cell Res., 27, 2017
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5VZW
 | | TRIM23 RING domain in complex with UbcH5-Ub | | Descriptor: | E3 ubiquitin-protein ligase TRIM23, Ubiquitin, Ubiquitin-conjugating enzyme E2 D2, ... | | Authors: | Pornillos, O, Dawidziak, D. | | Deposit date: | 2017-05-29 | | Release date: | 2017-08-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.278 Å) | | Cite: | Structure and catalytic activation of the TRIM23 RING E3 ubiquitin ligase.
Proteins, 85, 2017
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5W07
 | | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | | Descriptor: | (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine, Enoyl-[acyl-carrier-protein] reductase [NADH] | | Authors: | Abendroth, J, Edwards, T.E, Lorimer, D. | | Deposit date: | 2017-05-30 | | Release date: | 2018-06-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a cofactor-independent inhibitor of Mycobacterium tuberculosis InhA
To Be Published
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5VRL
 | | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | | Descriptor: | (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine, Enoyl-[acyl-carrier-protein] reductase [NADH] | | Authors: | Abendroth, J, Edwards, T.E, Lorimer, D. | | Deposit date: | 2017-05-11 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
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4F1U
 | | Subatomic resolution structure of a high affinity periplasmic phosphate-binding protein (PfluDING) bound with phosphate at pH 4.5 | | Descriptor: | 1,2-ETHANEDIOL, HYDROGENPHOSPHATE ION, Putative alkaline phosphatase, ... | | Authors: | Liebschner, D, Elias, M, Tawfik, D.S, Moniot, S, Fournier, B, Scott, K, Jelsch, C, Guillot, B, Lecomte, C, Chabriere, E. | | Deposit date: | 2012-05-07 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | The molecular basis of phosphate discrimination in arsenate-rich environments.
Nature, 491, 2012
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4F1V
 | | Subatomic resolution structure of a high affinity periplasmic phosphate-binding protein (PfluDING) bound with phosphate at pH 8.5 | | Descriptor: | HYDROGENPHOSPHATE ION, Putative alkaline phosphatase, SULFATE ION | | Authors: | Liebschner, D, Elias, M, Tawfik, D.S, Moniot, S, Fournier, B, Scott, K, Jelsch, C, Guillot, B, Lecomte, C, Chabriere, E. | | Deposit date: | 2012-05-07 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (0.88 Å) | | Cite: | The molecular basis of phosphate discrimination in arsenate-rich environments.
Nature, 491, 2012
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5HO9
 | | Structure of truncated AbnA (domains 1-3), a GH43 arabinanase from Geobacilllus stearothermophilus, in complex with arabinooctaose | | Descriptor: | DI(HYDROXYETHYL)ETHER, Extracellular arabinanase, SULFATE ION, ... | | Authors: | Lansky, S, Salama, R, Azoulai, D, Shwartstien, O, Shoham, Y, Shoham, G. | | Deposit date: | 2016-01-19 | | Release date: | 2017-02-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.845 Å) | | Cite: | Structure of truncated AbnA (domains 1-3), a GH43 arabinanase from Geobacilllus stearothermophilus, in complex with arabinooctaose
To Be Published
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4GID
 | | Structure of beta-secretase complexed with inhibitor | | Descriptor: | Beta-secretase 1, L-PROLINAMIDE, N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Ghosh, A, Tang, J, Venkateswara, R.K, Yadav, N, Anderson, D, Gavande, N, Huang, X, Terzyan, S. | | Deposit date: | 2012-08-08 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of highly selective beta-secretase inhibitors: synthesis, biological evaluation, and protein-ligand X-ray crystal structure.
J.Med.Chem., 55, 2012
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5HJY
 | | Structure function studies of R. palustris RubisCO (I165T mutant; CABP-bound) | | Descriptor: | 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Arbing, M.A, Shin, A, Cascio, D, Satagopan, S, North, J.A, Tabita, F.R. | | Deposit date: | 2016-01-13 | | Release date: | 2017-01-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure function studies of R. palustris RubisCO.
To Be Published
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5I5S
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5IIW
 | | Corkscrew assembly of SOD1 residues 28-38 without potassium iodide | | Descriptor: | Superoxide dismutase [Cu-Zn] | | Authors: | Sangwan, S, Zhao, A, Sawaya, M.R, Eisenberg, D. | | Deposit date: | 2016-03-01 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Atomic structure of a toxic, oligomeric segment of SOD1 linked to amyotrophic lateral sclerosis (ALS).
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5I02
 | | tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ... | | Authors: | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2016-02-03 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
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5I33
 | | Unligated adenylosuccinate synthetase from Cryptococcus neoformans | | Descriptor: | Adenylosuccinate synthetase | | Authors: | Blundell, R.D, Williams, S.J, Ericsson, D, Fraser, J.A, Kobe, B. | | Deposit date: | 2016-02-09 | | Release date: | 2016-08-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Disruption of de Novo Adenosine Triphosphate (ATP) Biosynthesis Abolishes Virulence in Cryptococcus neoformans.
Acs Infect Dis., 2, 2016
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4HWN
 | | Crystal structure of the second Ig-C2 domain of human Fc-receptor like A (FCRLA), Isoform 9 [NYSGRC-005836] | | Descriptor: | Fc receptor-like A | | Authors: | Kumar, P.R, Ahmed, M, Bhosle, R, Calarese, D, Celikigil, A, Chan, M.K, Fiser, A, Garforth, S, Glenn, A.S, Hillerich, B, Khafizov, K, Love, J, Patel, H, Rubinstein, R, Seidel, R, Stead, M, Toro, R, Nathenson, S.G, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC), Atoms-to-Animals: The Immune Function Network (IFN) | | Deposit date: | 2012-11-08 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.006 Å) | | Cite: | Crystal structure of the second Ig-C2 domain of the human Fc-receptor like A, Isoform 9 [NYSGRC-005836]
to be published
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4HWU
 | | Crystal structure of the Ig-C2 type 1 domain from mouse Fibroblast growth factor receptor 2 (FGFR2) [NYSGRC-005912] | | Descriptor: | Fibroblast growth factor receptor 2 | | Authors: | Kumar, P.R, Ahmed, M, Banu, R, Bhosle, R, Calarese, D, Celikigil, A, Chamala, S, Chan, M.K, Chowdhury, S, Fiser, A, Garforth, S, Glenn, A.S, Hillerich, B, Khafizov, K, Love, J, Patel, H, Rubinstein, R, Seidel, R, Stead, M, Toro, R, Nathenson, S.G, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC), Atoms-to-Animals: The Immune Function Network (IFN) | | Deposit date: | 2012-11-08 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (2.903 Å) | | Cite: | Crystal structure of the Ig-C2 type 1 domain from mouse FGFR2 [NYSGRC-005912]
to be published
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5IOO
 | | Accommodation of massive sequence variation in Nanoarchaeota by the C-type lectin fold | | Descriptor: | AvpA, MAGNESIUM ION | | Authors: | Handa, S, Paul, B, Miller, J, Valentine, D, Ghosh, P. | | Deposit date: | 2016-03-08 | | Release date: | 2016-11-09 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2.521 Å) | | Cite: | Conservation of the C-type lectin fold for accommodating massive sequence variation in archaeal diversity-generating retroelements.
Bmc Struct.Biol., 16, 2016
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5I34
 | | Adenylosuccinate synthetase from Cryptococcus neoformans complexed with GDP and IMP | | Descriptor: | Adenylosuccinate synthetase, GUANOSINE-5'-DIPHOSPHATE, INOSINIC ACID | | Authors: | Blundell, R.D, Williams, S.J, Ericsson, D, Fraser, J.A, Kobe, B. | | Deposit date: | 2016-02-09 | | Release date: | 2016-08-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Disruption of de Novo Adenosine Triphosphate (ATP) Biosynthesis Abolishes Virulence in Cryptococcus neoformans.
Acs Infect Dis., 2, 2016
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5IIS
 | | Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl-amide scaffold | | Descriptor: | 3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C, Bussiere, D, Burger, M. | | Deposit date: | 2016-03-01 | | Release date: | 2016-04-06 | | Last modified: | 2016-05-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl carboxamide scaffold.
Bioorg.Med.Chem.Lett., 26, 2016
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4IM7
 | | Crystal structure of fructuronate reductase (ydfI) from E. coli CFT073 (EFI TARGET EFI-506389) complexed with NADH and D-mannonate | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, D-MANNONIC ACID, Hypothetical oxidoreductase ydfI, ... | | Authors: | Lukk, T, Wichelecki, D, Imker, H.J, Gerlt, J.A, Nair, S.K. | | Deposit date: | 2013-01-02 | | Release date: | 2013-01-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of fructuronate reductase (ydfI) from E. coli CFT073 (EFI TARGET EFI-506389) complexed with NADH and D-mannonate
To be Published
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