6WGW
 
 | | CYP101D1 D259E Hydroxycamphor bound | | Descriptor: | 5-EXO-HYDROXYCAMPHOR, CAMPHOR, Cytochrome P450 101D1, ... | | Authors: | Amaya, J.A, Poulos, T.L, Batabyal, D. | | Deposit date: | 2020-04-06 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Proton Relay Network in the Bacterial P450s: CYP101A1 and CYP101D1.
Biochemistry, 59, 2020
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6X47
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor | | Descriptor: | 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.767 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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6X4E
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor | | Descriptor: | Reverse transcriptase/ribonuclease H, SULFATE ION, methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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6X49
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor | | Descriptor: | 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.745 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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6X4F
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor | | Descriptor: | Reverse transcriptase/ribonuclease H, SULFATE ION, methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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6WPL
 | | Structure of Cytochrome P450tcu | | Descriptor: | 5-EXO-HYDROXYCAMPHOR, Cytochrome P-450cam, subunit of camphor 5-monooxygenase system, ... | | Authors: | Murarka, V.C, Batabyal, D, Amaya, J.A, Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2020-04-27 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Unexpected Differences between Two Closely Related Bacterial P450 Camphor Monooxygenases.
Biochemistry, 59, 2020
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6X4B
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-5-fluoro-8-methyl-2-naphthonitrile (JLJ655), a Non-nucleoside Inhibitor | | Descriptor: | 7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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6X1Y
 | | Mre11 dimer in complex with small molecule modulator PFMI | | Descriptor: | (5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclease SbcCD subunit D | | Authors: | Arvai, A.S, Moiani, D, Tainer, J.A. | | Deposit date: | 2020-05-19 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fragment- and structure-based drug discovery for developing therapeutic agents targeting the DNA Damage Response.
Prog.Biophys.Mol.Biol., 163, 2021
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6WF4
 | | Crystal Structure of TerC Co-crystallized with Polyporic Acid | | Descriptor: | (2~5~S)-2~3~,2~5~,2~6~-trihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~(2~5~H)-one, ISOPROPYL ALCOHOL, Terfestatin Biosyntheis Enzyme C | | Authors: | Clinger, J.A, Miller, M.D, Hall, R.E, Zhang, Y, Elshahawi, S.I, Thorson, J.S, Van Lanen, S.G, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2020-04-03 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural and functional characterization of two cooperative enzymes responsible for the stability
of p-terphenyls.
To be published
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6WFV
 | | The crystal structure of a collagen galactosylhydroxylysyl glucosyltransferase from human | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, MANGANESE (II) ION, ... | | Authors: | Guo, H.-F, Tsai, C.-L, Miller, M.D, Phillips Jr, G.N, Tainer, J.A, Kurie, J.M. | | Deposit date: | 2020-04-04 | | Release date: | 2021-04-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The crystal structure of a collagen galactosylhydroxylysyl glucosyltransferase from human
To Be Published
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6WX1
 | | Antigen Binding Fragment of OKT9 | | Descriptor: | GLYCEROL, OKT9 Fab Heavy Chain, OKT9 Fab Light Chain | | Authors: | Rodriguez, J.A, Helguera, G, Sawaya, M, Cascio, D, Collazo, M, Flores, M, Zink, S, Ferrero, S, Payes, C, Fuentes, D, Short, C. | | Deposit date: | 2020-05-09 | | Release date: | 2021-05-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Antibody-Based Inhibition of Pathogenic New World Hemorrhagic Fever Mammarenaviruses by Steric Occlusion of the Human Transferrin Receptor 1 Apical Domain.
J.Virol., 95, 2021
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1GID
 | | CRYSTAL STRUCTURE OF A GROUP I RIBOZYME DOMAIN: PRINCIPLES OF RNA PACKING | | Descriptor: | COBALT HEXAMMINE(III), MAGNESIUM ION, P4-P6 RNA RIBOZYME DOMAIN | | Authors: | Cate, J.H, Gooding, A.R, Podell, E, Zhou, K, Golden, B.L, Kundrot, C.E, Cech, T.R, Doudna, J.A. | | Deposit date: | 1996-08-22 | | Release date: | 1996-12-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of a group I ribozyme domain: principles of RNA packing.
Science, 273, 1996
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6XP9
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6WIV
 | | Structure of human GABA(B) receptor in an inactive state | | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Park, J, Fu, Z, Frangaj, A, Liu, J, Mosyak, L, Shen, T, Slavkovich, V.N, Ray, K.M, Taura, J, Cao, B, Geng, Y, Zuo, H, Kou, Y, Grassucci, R, Chen, S, Liu, Z, Lin, X, Williams, J.P, Rice, W.J, Eng, E.T, Huang, R.K, Soni, R.K, Kloss, B, Yu, Z, Javitch, J.A, Hendrickson, W.A, Slesinger, P.A, Quick, M, Graziano, J, Yu, H, Fiehn, O, Clarke, O.B, Frank, J, Fan, Q.R. | | Deposit date: | 2020-04-10 | | Release date: | 2020-07-01 | | Last modified: | 2020-08-26 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure of human GABABreceptor in an inactive state.
Nature, 584, 2020
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6XLQ
 | | Crystal Structure of the Human BTN3A1 Ectodomain in Complex with the CTX-2026 Fab | | Descriptor: | Butyrophilin subfamily 3 member A1, CTX-2026 Heavy Chain, CTX-2026 Light Chain | | Authors: | Payne, K.K, Mine, J.A, Biswas, S, Chaurio, R.A, Perales-Puchalt, A, Anadon, C.M, Costich, T.L, Harro, C.M, Walrath, J, Ming, Q, Tcyganov, E, Buras, A.L, Rigolizzo, K.E, Mandal, G, Lajoie, J, Ophir, M, Tchou, J, Marchion, D, Luca, V.C, Bobrowicz, P, McLaughlin, B, Eskiocak, U, Schmidt, M, Cubillos-Ruiz, J.R, Rodriguez, P.C, Gabrilovich, D.I, Conejo-Garcia, J.R. | | Deposit date: | 2020-06-29 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | BTN3A1 governs antitumor responses by coordinating alpha beta and gamma delta T cells.
Science, 369, 2020
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6X6C
 | | Cryo-EM structure of NLRP1-DPP9-VbP complex | | Descriptor: | Dipeptidyl peptidase 9, NACHT, LRR and PYD domains-containing protein 1, ... | | Authors: | Hollingsworth, L.R, Sharif, H, Griswold, A.R, Fontana, P, Mintseris, J, Dagbay, K.B, Paulo, J.A, Gygi, S.P, Bachovchin, D.A, Wu, H. | | Deposit date: | 2020-05-27 | | Release date: | 2021-03-10 | | Last modified: | 2021-05-12 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | DPP9 sequesters the C terminus of NLRP1 to repress inflammasome activation.
Nature, 592, 2021
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6X6A
 | | Cryo-EM structure of NLRP1-DPP9 complex | | Descriptor: | Dipeptidyl peptidase 9, NACHT, LRR and PYD domains-containing protein 1 | | Authors: | Hollingsworth, L.R, Sharif, H, Griswold, A.R, Fontana, P, Mintseris, J, Dagbay, K.B, Paulo, J.A, Gygi, S.P, Bachovchin, D.A, Wu, H. | | Deposit date: | 2020-05-27 | | Release date: | 2021-03-10 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | DPP9 sequesters the C terminus of NLRP1 to repress inflammasome activation.
Nature, 592, 2021
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6WGX
 | | Cocrystal of BRD4(D1) with a selective inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4 | | Authors: | Johnson, J.A, Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2020-04-06 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Selective N-Terminal BET Bromodomain Inhibitors by Targeting Non-Conserved Residues and Structured Water Displacement*.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6X61
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6XOQ
 | | DCN1 covalently bound to inhibitor 4 | | Descriptor: | (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide, Lysozyme, DCN1-like protein 1 chimera | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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6XOM
 | | DCN1 bound to 8 | | Descriptor: | (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide, 1,2-ETHANEDIOL, Lysozyme, ... | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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6XON
 | | DCN1 bound to inhibitor 9 | | Descriptor: | (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide, Lysozyme DCN1-like protein 1 chimera | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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6XOO
 | | DCN1 bound to DI-1859 | | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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6XOL
 | | DCN1 bound to DI-1548 | | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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6XOP
 | | DCN1 bound to inhibitor 10 | | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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