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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9F4F
 | | UP1 in complex with Z86417414 | | Descriptor: | 2-fluoranyl-~{N}-(1,3,4-thiadiazol-2-yl)benzamide, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | 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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9BKG
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9BKF
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9BK2
 | | Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (S-enantiomer, monoclinic P form) | | Descriptor: | (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, DIMETHYL SULFOXIDE, L-lactate dehydrogenase A chain, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H. | | Deposit date: | 2024-04-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer.
Eur.J.Med.Chem., 275, 2024
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8ZB8
 | | Crystal structure of T2R-TTL-DPP21 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Detyrosinated tubulin alpha-1B chain, ... | | Authors: | Wu, C.Y, Chen, J.J. | | Deposit date: | 2024-04-26 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Crystal structure of T2R-TTL-DPP21 complex
To Be Published
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8ZBE
 | | cryo-EM structure of the octreotide-bound SSTR5-Gi complex | | Descriptor: | Beta-2 adrenergic receptor,Somatostatin receptor type 5,lgbit (fusion protein), Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Li, Y.G, Meng, X.Y, Yang, X.R, Ling, S.L, Shi, P, Tian, C.L, Yang, F. | | Deposit date: | 2024-04-26 | | Release date: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.24 Å) | | Cite: | Structural insights into somatostatin receptor 5 bound with cyclic peptides.
Acta Pharmacol.Sin., 2024
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9BK3
 | | Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (R-enantiomer, orthorhombic P form) | | Descriptor: | (2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, CHLORIDE ION, L-lactate dehydrogenase A chain, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H. | | Deposit date: | 2024-04-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer.
Eur.J.Med.Chem., 275, 2024
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9BJK
 | | Inactive mu opioid receptor bound to Nb6, naloxone and NAM | | Descriptor: | Mu-type opioid receptor, Naloxone, Nalpha-[({(1M)-1-[5-(benzyloxy)pyridin-3-yl]naphthalen-2-yl}sulfanyl)acetyl]-3-methoxy-N,4-dimethyl-L-phenylalaninamide, ... | | Authors: | O'Brien, E.S, Wang, H, Kaavya Krishna, K, Zhang, C, Kobilka, B.K. | | Deposit date: | 2024-04-25 | | Release date: | 2024-07-17 | | Last modified: | 2024-08-14 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | A mu-opioid receptor modulator that works cooperatively with naloxone.
Nature, 631, 2024
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9BIB
 | | Rat GluN1-GluN2B NMDA receptor channel in complex with glycine, glutamate, and EU-1622-A, in open-channel conformation, C1 symmetry | | Descriptor: | GLUTAMIC ACID, GLYCINE, Glutamate receptor, ... | | Authors: | Chou, T.-H, Furukawa, H. | | Deposit date: | 2024-04-23 | | Release date: | 2024-07-31 | | Last modified: | 2024-08-14 | | Method: | ELECTRON MICROSCOPY (3.81 Å) | | Cite: | Molecular mechanism of ligand gating and opening of NMDA receptor.
Nature, 632, 2024
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9F1S
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9BFY
 | | Tri-complex of Compound-12, KRAS G12C, and CypA | | Descriptor: | (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name), CHLORIDE ION, GTPase KRas, ... | | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-04-18 | | Release date: | 2024-06-12 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Tri-complex of Compound-12, KRAS G12C, and CypA
To be published
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9BG1
 | | Tri-complex of Compound-3, KRAS G12V, and CypA | | Descriptor: | (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name), GTPase KRas, MAGNESIUM ION, ... | | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-04-18 | | Release date: | 2024-06-12 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Tri-complex of Compound-3, KRAS G12V, and CypA
To be published
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8Z4B
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8Z3B
 | | Crystal structure of GSTd2 | | Descriptor: | Glutathione S-transferase delta | | Authors: | Mo, X, Yao, Y. | | Deposit date: | 2024-04-15 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterization of a Plutella xylostella GZTd2, evolved in isothiocyanate detoxification
To be published
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9EZG
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((4-((2-aminoethyl)(ethyl)amino)-3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, 5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | | Authors: | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-12 | | Release date: | 2024-07-31 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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9BDN
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9BDP
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9BDL
 | | 80S ribosome with angiogenin | | Descriptor: | 18S rRNA, 28S rRNA, 40S ribosomal protein S10, ... | | Authors: | Loveland, A.B, Korostelev, A.A. | | Deposit date: | 2024-04-12 | | Release date: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural mechanism of angiogenin activation by the ribosome.
Nature, 630, 2024
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7H57
 | | Crystal structure of endothiapepsin PF_cryo1 in complex with AC39729 at 100 K | | Descriptor: | 5-fluoranylpyridin-2-amine, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | Deposit date: | 2024-04-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.988 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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7H5E
 | | Crystal structure of endothiapepsin PN_RT2 in complex with AC40075 at 296 K | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | Deposit date: | 2024-04-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.911 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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7H5B
 | | Crystal structure of endothiapepsin IS_RT2 in complex with AC39729 at 296 K | | Descriptor: | 5-fluoranylpyridin-2-amine, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | Deposit date: | 2024-04-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2.122 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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7H58
 | | Crystal structure of endothiapepsin PF_RT2 in complex with AC39729 at 296 K | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | Deposit date: | 2024-04-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.979 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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7H59
 | | Crystal structure of endothiapepsin IS_cryo3 in complex with AC39729 at 100 K | | Descriptor: | 5-fluoranylpyridin-2-amine, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | Deposit date: | 2024-04-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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7H5C
 | | Crystal structure of endothiapepsin PN_cryo3 in complex with AC40075 at 100 K | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | Deposit date: | 2024-04-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.906 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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