1DDN
 
 | | DIPHTHERIA TOX REPRESSOR (C102D MUTANT)/TOX DNA OPERATOR COMPLEX | | Descriptor: | 33 BASE DNA CONTAINING TOXIN OPERATOR, DIPHTHERIA TOX REPRESSOR, NICKEL (II) ION | | Authors: | White, A, Ding, X, Vanderspek, J.C, Murphy, J.R, Ringe, D. | | Deposit date: | 1998-06-23 | | Release date: | 1998-10-14 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of the metal-ion-activated diphtheria toxin repressor/tox operator complex.
Nature, 394, 1998
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3LLR
 | | Crystal structure of the PWWP domain of Human DNA (cytosine-5-)-methyltransferase 3 alpha | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA (cytosine-5)-methyltransferase 3A, SULFATE ION | | Authors: | Qiu, W, Dombrovski, L, Ni, S, Weigelt, J, Boutra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-01-29 | | Release date: | 2010-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and histone binding ability characterizations of human PWWP domains.
Plos One, 6, 2011
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2QPW
 | | Methyltransferase domain of human PR domain-containing protein 2 | | Descriptor: | PR domain zinc finger protein 2 | | Authors: | Lunin, V.V, Wu, H, Dombrovski, L, Antoshenko, T, Loppnau, P, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Plotnikov, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-07-25 | | Release date: | 2007-08-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural biology of human H3K9 methyltransferases
Plos One, 5, 2010
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6IEC
 | | Structure of RVFV Gn and human monoclonal antibody R17 | | Descriptor: | NSmGnGc, R17 H chain, R17 L chain | | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | | Deposit date: | 2018-09-13 | | Release date: | 2019-04-10 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
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6IEA
 | | Structure of RVFV Gn and human monoclonal antibody R13 | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, NSmGnGc, ... | | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | | Deposit date: | 2018-09-13 | | Release date: | 2019-04-10 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
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6IEK
 | | Structure of RVFV Gn and human monoclonal antibody R12 | | Descriptor: | Heavy chain of Fab R12, Light chain of Fab R12, NSmGnGc | | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | | Deposit date: | 2018-09-14 | | Release date: | 2019-04-10 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
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2RFI
 | | Crystal structure of catalytic domain of human euchromatic histone methyltransferase 1 in complex with SAH and dimethylated H3K9 peptide | | Descriptor: | Histone H3, Histone-lysine N-methyltransferase, H3 lysine-9 specific 5, ... | | Authors: | Min, J, Wu, H, Loppnau, P, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-09-30 | | Release date: | 2007-10-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structural biology of human H3K9 methyltransferases
Plos One, 5, 2010
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6IEB
 | | Structure of RVFV Gn and human monoclonal antibody R15 | | Descriptor: | NSmGnGc, R15 H chain, R15 L chain | | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | | Deposit date: | 2018-09-13 | | Release date: | 2019-04-10 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (2.409 Å) | | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
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5JJZ
 | | Chromo domain of human Chromodomain Protein, Y-Like 2 | | Descriptor: | Chromodomain Y-like protein 2, LYS-LYS-LYS-ALA-ARG-MLY-SER-ALA-GLY-ALA-ALA-LYS-TYR | | Authors: | DONG, A, DOMBROVSKI, L, LOPPNAU, P, TEMPEL, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, MIN, J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-04-25 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of CDYL2 domain of human CDYL2 protein
to be published
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2H11
 | | Amino-terminal Truncated Thiopurine S-Methyltransferase Complexed with S-Adenosyl-L-Homocysteine | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-ADENOSYL-L-HOMOCYSTEINE, THIOCYANATE ION, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2006-05-15 | | Release date: | 2006-11-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural basis of allele variation of human thiopurine-S-methyltransferase.
Proteins, 67, 2007
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6OCU
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 29 | | Descriptor: | 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Lesburg, C.A, Augustin, M.A. | | Deposit date: | 2019-03-25 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6OCO
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 6 | | Descriptor: | 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Lesburg, C.A, Augustin, M.A. | | Deposit date: | 2019-03-25 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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8TU6
 | | CryoEM structure of PI3Kalpha | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Valverde, R, Shi, H, Holliday, M. | | Deposit date: | 2023-08-15 | | Release date: | 2023-11-15 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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6VYC
 | | Crystal structure of WD-repeat domain of human WDR91 | | Descriptor: | UNKNOWN ATOM OR ION, WD repeat-containing protein 91 | | Authors: | Halabelian, L, Hutchinson, A, Li, Y, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-26 | | Release date: | 2020-03-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J.Med.Chem., 66, 2023
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8TSA
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 2 | | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSB
 | | Human PI3K p85alpha/p110alpha bound to compound 2 | | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.53 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS8
 | | p85alpha/p110alpha heterodimer H1047R mutant | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSD
 | | Human PI3K p85alpha/p110alpha bound to RLY-2608 | | Descriptor: | N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS7
 | | Human PI3K p85alpha/p110alpha | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS9
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 1 | | Descriptor: | 5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSC
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 3 | | Descriptor: | (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.62 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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3Q96
 | | B-Raf kinase domain in complex with a tetrahydronaphthalene inhibitor | | Descriptor: | (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide, Serine/threonine-protein kinase B-raf | | Authors: | Sintchak, M.D, Aertgeerts, K, Yano, J. | | Deposit date: | 2011-01-07 | | Release date: | 2011-03-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Design and optimization of potent and orally bioavailable tetrahydronaphthalene raf inhibitors.
J.Med.Chem., 54, 2011
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6ZO8
 | | Minocycline binding to the deep binding pocket of AcrB-G621P | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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6ZOD
 | | Fusidic acid binding to the allosteric deep transmembrane domain binding pocket, TM7/TM8 groove, and TM1/TM2 groove of the fully induced AcrB T protomer | | Descriptor: | 1,2-ETHANEDIOL, DARPIN, DECANE, ... | | Authors: | Oswald, C, Tam, H.K, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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6ZO5
 | | Fusidic acid binding to the TM1/TM2 groove of AcrB-G619P_G621P | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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