7S2P
 
 | | Crystal structure of the F337L mutation of Trypanosoma cruzi glucokinase in complex with inhibitor CBZ-GlcN | | Descriptor: | 2-{[(benzyloxy)carbonyl]amino}-2-deoxy-beta-D-glucopyranose, Glucokinase 1, SULFATE ION | | Authors: | Carey, S.M, Nettles, R.B, Daneshian, L, Chruszcz, M, D'Antonio, E.L. | | Deposit date: | 2021-09-03 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of the F337L mutation of Trypanosoma cruzi glucokinase in complex with inhibitor CBZ-GlcN
To Be Published
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7SEV
 | | Crystal structure of E coli contaminant protein YadF co-purified with a plant protein | | Descriptor: | Carbonic anhydrase 2, POTASSIUM ION, ZINC ION | | Authors: | Chai, L, Zhu, P, Chai, J, Pang, C, Andi, B, McsWeeney, S, Shanklin, J, Liu, Q. | | Deposit date: | 2021-10-01 | | Release date: | 2021-11-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | AlphaFold Protein Structure Database for Sequence-Independent Molecular Replacement
Crystals, 11, 2021
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7RUO
 | | Crystal structure of human UTP15 | | Descriptor: | U3 small nucleolar RNA-associated protein 15 homolog, UNKNOWN ATOM OR ION | | Authors: | Dehghani-Tafti, S, Dong, A, Zeng, H, Hutchinson, A, Seitova, A, Loppnau, P, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-08-17 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of human UTP15
To Be Published
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7SGL
 | | DNA-PK complex of DNA end processing | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA-dependent protein kinase catalytic subunit, Hairpin_1, ... | | Authors: | Liu, L, Li, J, Chen, X, Yang, W, Gellert, M. | | Deposit date: | 2021-10-06 | | Release date: | 2022-01-12 | | Last modified: | 2022-01-19 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Autophosphorylation transforms DNA-PK from protecting to processing DNA ends.
Mol.Cell, 82, 2022
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7SIM
 | | Structure of positive allosteric modulator-free active human calcium-sensing receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Park, J, Zuo, H, Frangaj, A, Fu, Z, Yen, L.Y, Zhang, Z, Mosyak, L, Slavkovich, V.N, Liu, J, Ray, K.M, Cao, B, Vallese, F, Geng, Y, Chen, S, Grassucci, R, Dandey, V.P, Tan, Y.Z, Eng, E, Lee, Y, Kloss, B, Liu, Z, Hendrickson, W.A, Potter, C.S, Carragher, B, Graziano, J, Conigrave, A.D, Frank, J, Clarke, O.B, Fan, Q.R. | | Deposit date: | 2021-10-14 | | Release date: | 2022-01-19 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Symmetric activation and modulation of the human calcium-sensing receptor.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7SIN
 | | Structure of negative allosteric modulator-bound inactive human calcium-sensing receptor | | Descriptor: | 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile, Isoform 1 of Extracellular calcium-sensing receptor | | Authors: | Park, J, Zuo, H, Frangaj, A, Fu, Z, Yen, L.Y, Zhang, Z, Mosyak, L, Slavkovich, V.N, Liu, J, Ray, K.M, Cao, B, Vallese, F, Geng, Y, Chen, S, Grassucci, R, Dandey, V.P, Tan, Y.Z, Eng, E, Lee, Y, Kloss, B, Liu, Z, Hendrickson, W.A, Potter, C.S, Carragher, B, Graziano, J, Conigrave, A.D, Frank, J, Clarke, O.B, Fan, Q.R. | | Deposit date: | 2021-10-14 | | Release date: | 2022-01-19 | | Method: | ELECTRON MICROSCOPY (5.9 Å) | | Cite: | Symmetric activation and modulation of the human calcium-sensing receptor.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7SIL
 | | Structure of positive allosteric modulator-bound active human calcium-sensing receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine, ... | | Authors: | Park, J, Zuo, H, Frangaj, A, Fu, Z, Yen, L.Y, Zhang, Z, Mosyak, L, Slavkovich, V.N, Liu, J, Ray, K.M, Cao, B, Vallese, F, Geng, Y, Chen, S, Grassucci, R, Dandey, V.P, Tan, Y.Z, Eng, E, Lee, Y, Kloss, B, Liu, Z, Hendrickson, W.A, Potter, C.S, Carragher, B, Graziano, J, Conigrave, A.D, Frank, J, Clarke, O.B, Fan, Q.R. | | Deposit date: | 2021-10-14 | | Release date: | 2022-01-19 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Symmetric activation and modulation of the human calcium-sensing receptor.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7SEA
 | | Crystal structure of human Fibrillarin in complex with compound 2 from cocktail soak | | Descriptor: | 6-(trifluoromethyl)pyrimidin-4-amine, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | | Deposit date: | 2021-09-30 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin.
Pharmaceuticals, 15, 2021
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7SE7
 | | Crystal structure of human Fibrillarin in complex with S-adenosyl-L-methionine | | Descriptor: | S-ADENOSYLMETHIONINE, rRNA 2'-O-methyltransferase fibrillarin | | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | | Deposit date: | 2021-09-30 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin.
Pharmaceuticals, 15, 2021
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7SED
 | | Crystal structure of human Fibrillarin in complex with compound 2a | | Descriptor: | FORMIC ACID, N-(piperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine, rRNA 2'-O-methyltransferase fibrillarin | | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | | Deposit date: | 2021-09-30 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin.
Pharmaceuticals, 15, 2021
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7SEC
 | | Crystal structure of human Fibrillarin in complex with compound 1a | | Descriptor: | 2-[(8S)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyrazin-6-yl]acetamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | | Deposit date: | 2021-09-30 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin.
Pharmaceuticals, 15, 2021
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7SE6
 | | Crystal structure of human Fibrillarin in ligand-free state | | Descriptor: | FORMIC ACID, rRNA 2'-O-methyltransferase fibrillarin | | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | | Deposit date: | 2021-09-30 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin.
Pharmaceuticals, 15, 2021
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7SEB
 | | Crystal structure of human Fibrillarin in complex with compound 2 from single soak | | Descriptor: | 6-(trifluoromethyl)pyrimidin-4-amine, FORMIC ACID, rRNA 2'-O-methyltransferase fibrillarin | | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | | Deposit date: | 2021-09-30 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin.
Pharmaceuticals, 15, 2021
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7S16
 | | Crystal structure of alpha-COP-WD40 domain R57A mutant | | Descriptor: | Coatomer subunit alpha, SODIUM ION | | Authors: | Dey, D, Singh, S, Khan, S, Martin, M, Schnicker, N, Gakhar, L, Pierce, B, Hasan, S.S. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | An extended motif in the SARS-CoV-2 spike modulates binding and release of host coatomer in retrograde trafficking
Commun Biol, 5, 2022
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7S22
 | | Crystal structure of alpha-COP-WD40 domain | | Descriptor: | Coatomer subunit alpha | | Authors: | Dey, D, Singh, S, Khan, S, Martin, M, Schnicker, N, Gakhar, L, Pierce, B, Hasan, S.S. | | Deposit date: | 2021-09-02 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | An extended motif in the SARS-CoV-2 spike modulates binding and release of host coatomer in retrograde trafficking
Commun Biol, 5, 2022
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7SE8
 | | Crystal structure of human Fibrillarin in complex with fragment 1 from cocktail soak | | Descriptor: | (5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | | Deposit date: | 2021-09-30 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin.
Pharmaceuticals, 15, 2021
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7S23
 | | Crystal structure of alpha-COP-WD40 domain, Y139A mutant | | Descriptor: | Coatomer subunit alpha | | Authors: | Dey, D, Singh, S, Khan, S, Martin, M, Schnicker, N, Gakhar, L, Pierce, B, Hasan, S.S. | | Deposit date: | 2021-09-03 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | An extended motif in the SARS-CoV-2 spike modulates binding and release of host coatomer in retrograde trafficking
Commun Biol, 5, 2022
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7SE9
 | | Crystal structure of human Fibrillarin in complex with compound 1 from single soak | | Descriptor: | (5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | | Deposit date: | 2021-09-30 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin.
Pharmaceuticals, 15, 2021
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7SG0
 | | W316 TCR in complex with HLA-DQ2-omega1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DQ2-glia-omega1 peptide, ... | | Authors: | Ciacchi, L, Farenc, C, Petersen, J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2021-10-04 | | Release date: | 2022-02-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis of T cell receptor specificity and cross-reactivity of two HLA-DQ2.5-restricted gluten epitopes in celiac disease.
J.Biol.Chem., 298, 2022
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7SG1
 | | XPA5 TCR in complex with HLA-DQ2-alpha1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Ciacchi, L, Farenc, C, Petersen, J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2021-10-04 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural basis of T cell receptor specificity and cross-reactivity of two HLA-DQ2.5-restricted gluten epitopes in celiac disease.
J.Biol.Chem., 298, 2022
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7SG2
 | | XPA5 TCR in complex with HLA-DQ2-omega1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Ciacchi, L, Farenc, C, Petersen, J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2021-10-04 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural basis of T cell receptor specificity and cross-reactivity of two HLA-DQ2.5-restricted gluten epitopes in celiac disease.
J.Biol.Chem., 298, 2022
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7RWG
 | | "Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-43192 | | Descriptor: | (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Jin, L, Padyana, A.K. | | Deposit date: | 2021-08-19 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
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7RWH
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-41998 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol, CHLORIDE ION, ... | | Authors: | Jin, L, Padyana, A.K. | | Deposit date: | 2021-08-19 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
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7RW7
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 9 | | Descriptor: | (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Jin, L, Padyana, A.K. | | Deposit date: | 2021-08-19 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
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7SCP
 | | The crystal structure of ScoE in complex with intermediate | | Descriptor: | (3R)-3-(oxaloamino)butanoic acid, 1,2-ETHANEDIOL, FE (II) ION, ... | | Authors: | Cha, L, Chen, J, Zhou, J, Chang, W. | | Deposit date: | 2021-09-28 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Deciphering the Reaction Pathway of Mononuclear Iron Enzyme-Catalyzed N-C Triple Bond Formation in Isocyanide Lipopeptide and Polyketide Biosynthesis
Acs Catalysis, 12, 2022
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