9F4H
 
 | | UP1 in complex with Z106579662 | | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, [4-(propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-04-27 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F4N
 | | UP1 in complex with Z137811222 | | Descriptor: | 1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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5DZW
 | | Protocadherin alpha 4 extracellular cadherin domains 1-4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Protocadherin alpha-4, ... | | Authors: | Goodman, K.M, Bahna, F, Mannepalli, S, Honig, B, Shapiro, L. | | Deposit date: | 2015-09-26 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural Basis of Diverse Homophilic Recognition by Clustered alpha- and beta-Protocadherins.
Neuron, 90, 2016
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9F4M
 | | UP1 in complex with Z1401276297 | | Descriptor: | (5~{R})-7-pyrazin-2-yl-2-oxa-7-azaspiro[4.4]nonane, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F55
 | | UP1 in complex with Z235361315 | | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, ~{N}-(3-azanyl-2-methyl-phenyl)propanamide | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F51
 | | UP1 in complex with Z608065044 | | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, ~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F5D
 | | UP1 in complex with Z641230552 | | Descriptor: | 5-[(phenylmethyl)amino]-1~{H}-pyrimidine-2,4-dione, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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8FEC
 | | Structure of J-PKAc chimera complexed with Aplithianine derivative | | Descriptor: | 6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | | Deposit date: | 2022-12-06 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases.
J.Nat.Prod., 86, 2023
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9F7F
 | | UP1 in complex with Z1491353358 | | Descriptor: | (3S)-1-(phenylsulfonyl)pyrrolidin-3-amine, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-05-03 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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5L9Z
 | | Crystal structure of human heparanase nucleophile mutant (E343Q), in complex with unreacted glucuronic acid configured aziridine probe JJB355 | | Descriptor: | (1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wu, L, Jin, Y, Davies, G.J. | | Deposit date: | 2016-06-13 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases.
Nat. Chem. Biol., 13, 2017
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9F7H
 | | UP1 in complex with Z45617795 | | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, N-(2-phenylethyl)methanesulfonamide | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-05-03 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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5L1T
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5B0J
 | | Structure of MoeN5-Sso7d fusion protein in complex with beta-undecyl maltoside | | Descriptor: | MoeN5,DNA-binding protein 7d, UNDECYL-MALTOSIDE | | Authors: | Ko, T.-P, Zhang, L, Chen, C.-C, Guo, R.-T, Oldfield, E.O. | | Deposit date: | 2015-10-30 | | Release date: | 2016-03-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Moenomycin Biosynthesis: Structure and Mechanism of Action of the Prenyltransferase MoeN5.
Angew.Chem.Int.Ed.Engl., 55, 2016
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8G0W
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8FE2
 | | Structure of J-PKAc chimera complexed with Aplithianine A | | Descriptor: | 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine, DnaJ homolog subfamily B member 1, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Du, L, Wilson, B.A.P, Li, N, Dalilian, M, Wang, D, Martinez Fiesco, J.A, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | | Deposit date: | 2022-12-05 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases.
J.Nat.Prod., 86, 2023
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9FFG
 | | Empty capsid of Rhodobacter microvirus Ebor computed with I4 symmetry | | Descriptor: | Major capsid protein | | Authors: | Bardy, P, MacDonald, C.I.W, Jenkins, H.T, Byrom, L, Chechik, M, Hart, S.J, Turkenburg, J.P, Blaza, J.N, Fogg, P.C.M, Antson, A.A. | | Deposit date: | 2024-05-23 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | A stargate mechanism of Microviridae genome delivery unveiled by cryogenic electron tomography.
Biorxiv, 2024
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8FE5
 | | Structure of J-PKAc chimera complexed with Aplithianine B | | Descriptor: | 6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | | Deposit date: | 2022-12-05 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases.
J.Nat.Prod., 86, 2023
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5LAD
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5EML
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5AOV
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5L8M
 | | Wild-type PAS-GAF fragment from Deinococcus radiodurans Bphp collected at LCLS | | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, ACETATE ION, Bacteriophytochrome | | Authors: | Claesson, E, Takala, H, Edlund, P, Henry, L, Dods, R, Schmidt, M, Westenhoff, S. | | Deposit date: | 2016-06-08 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The room temperature crystal structure of a bacterial phytochrome determined by serial femtosecond crystallography.
Sci Rep, 6, 2016
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5EP6
 | | The crystal structure of NAP1 in complex with TBK1 | | Descriptor: | 5-azacytidine-induced protein 2, GLYCEROL, Serine/threonine-protein kinase TBK1 | | Authors: | Li, F, Xie, X, Liu, J, Pan, L. | | Deposit date: | 2015-11-11 | | Release date: | 2016-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | Structural insights into the interaction and disease mechanism of neurodegenerative disease-associated optineurin and TBK1 proteins.
Nat Commun, 7, 2016
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2IX5
 | | Short chain specific acyl-CoA oxidase from Arabidopsis thaliana, ACX4 in complex with acetoacetyl-CoA | | Descriptor: | ACETOACETYL-COENZYME A, ACYL-COENZYME A OXIDASE 4, PEROXISOMAL, ... | | Authors: | Mackenzie, J, Pedersen, L, Arent, S, Henriksen, A. | | Deposit date: | 2006-07-07 | | Release date: | 2006-08-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Controlling Electron Transfer in Acyl-Coa Oxidases and Dehydrogenases: A Structural View.
J.Biol.Chem., 281, 2006
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5ER4
 | | Crystal Structure of Calcium-loaded S100B bound to SC0025 | | Descriptor: | 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | | Deposit date: | 2015-11-13 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.813 Å) | | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography.
Acta Crystallogr D Struct Biol, 72, 2016
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5B0M
 | | Structure of MoeN5-Sso7d fusion protein in complex with beta-dodecyl maltoside | | Descriptor: | DODECYL-BETA-D-MALTOSIDE, MoeN5,DNA-binding protein 7d | | Authors: | Ko, T.-P, Zhang, L, Chen, C.-C, Guo, R.-T, Oldfield, E.O. | | Deposit date: | 2015-11-02 | | Release date: | 2016-03-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Moenomycin Biosynthesis: Structure and Mechanism of Action of the Prenyltransferase MoeN5.
Angew.Chem.Int.Ed.Engl., 55, 2016
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