8U6D
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy)ethyl)-N-methylacrylamide (JLJ736), a non-nucleoside inhibitor | Descriptor: | N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2023-09-13 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase. Eur.J.Med.Chem., 262, 2023
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8U6S
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(3-morpholino-3-oxopropoxy)phenoxy)indolizine-2-carbonitrile (JLJ757), a non-nucleoside inhibitor | Descriptor: | (4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2023-09-13 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase. Eur.J.Med.Chem., 262, 2023
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8U6C
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)acetamide (JLJ732), a non-nucleoside inhibitor | Descriptor: | 2-chloro-N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}acetamide, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Hollander, K, Henry, S, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2023-09-13 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase. Eur.J.Med.Chem., 262, 2023
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8U6R
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)-N-(2,2-difluoroethyl)propanamide (JLJ756), a non-nucleoside inhibitor | Descriptor: | 3-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N-(2,2-difluoroethyl)propanamide, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2023-09-13 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase. Eur.J.Med.Chem., 262, 2023
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8U6J
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-((2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ746), a non-nucleoside inhibitor | Descriptor: | MAGNESIUM ION, N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide, Reverse transcriptase/ribonuclease H, ... | Authors: | Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2023-09-13 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase. Eur.J.Med.Chem., 262, 2023
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8U6H
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)-4-chlorophenoxy)-5-chlorobenzonitrile (JLJ744), a non-nucleoside inhibitor | Descriptor: | 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Prucha, G, Carter, Z, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2023-09-13 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase. Eur.J.Med.Chem., 262, 2023
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7QP4
| Complex of a Gemini-cholesterol analogue with Retinoid-related Orphan Receptor gamma | Descriptor: | (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol, ACETATE ION, HIS-VAL-GLU-ARG-LEU-GLN-ILE-PHE-GLN-HIS-LEU-HIS-PRO-ILE-VAL, ... | Authors: | Rochel, N. | Deposit date: | 2022-01-02 | Release date: | 2022-12-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Development of novel Gemini-cholesterol analogues for retinoid-related orphan receptors Org Chem Front, 9, 2022
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7QPP
| High resolution structure of human VDR ligand binding domain in complex with calcitriol | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, SULFATE ION, Vitamin D3 receptor | Authors: | Rochel, N. | Deposit date: | 2022-01-05 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Advances in Vitamin D Receptor Function and Evolution Based on the 3D Structure of the Lamprey Ligand-Binding Domain. J.Med.Chem., 65, 2022
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4KV8
| Crystal structure of HIV RT in complex with BILR0355BS | Descriptor: | 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one, HIV Reverse transcriptase P51, HIV Reverse transcriptase P66, ... | Authors: | Coulombe, R. | Deposit date: | 2013-05-22 | Release date: | 2013-07-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | N- versus O-alkylation: Utilizing NMR methods to establish reliable primary structure determinations for drug discovery. Bioorg.Med.Chem.Lett., 23, 2013
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3WPP
| Acinetobacter sp. Tol 5 AtaA YDD-DALL3 domains in C-terminal stalk fused to GCN4 adaptors (CstalkC1iii) | Descriptor: | CHLORIDE ION, Trimeric autotransporter adhesin | Authors: | Koiwai, K, Hartmann, M.D, Yoshimoto, S, Nur 'Izzah, N, Suzuki, A, Linke, D, Lupas, A.N, Hori, K. | Deposit date: | 2014-01-15 | Release date: | 2015-03-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.952 Å) | Cite: | Structural Basis for Toughness and Flexibility in the C-terminal Passenger Domain of an Acinetobacter Trimeric Autotransporter Adhesin. J.Biol.Chem., 291, 2016
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3WQA
| Acinetobacter sp. Tol 5 AtaA YDD-DALL3 domains in C-terminal stalk fused to GCN4 adaptors (CstalkC1ii) | Descriptor: | CHLORIDE ION, NICKEL (II) ION, PHOSPHATE ION, ... | Authors: | Koiwai, K, Hartmann, M.D, Yoshimoto, S, Nur 'Izzah, N, Suzuki, A, Linke, D, Lupas, A.N, Hori, K. | Deposit date: | 2014-01-24 | Release date: | 2015-03-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.401 Å) | Cite: | Structural Basis for Toughness and Flexibility in the C-terminal Passenger Domain of an Acinetobacter Trimeric Autotransporter Adhesin. J.Biol.Chem., 291, 2016
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2OQG
| ArsR-like Transcriptional Regulator from Rhodococcus sp. RHA1 | Descriptor: | ACETIC ACID, Possible transcriptional regulator, ArsR family protein | Authors: | Kim, Y, Xu, X, Zheng, H, Edwards, A, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2007-01-31 | Release date: | 2007-03-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Crystal Structure of the ArsR-like Transcriptional Regulator from Rhodococcus sp. RHA1 To be Published
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2OVN
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8E18
| Crystal structure of apo TnmK1 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Secreted hydrolase | Authors: | Liu, Y.-C, Gui, C, Shen, B. | Deposit date: | 2022-08-10 | Release date: | 2022-11-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Intramolecular C-C Bond Formation Links Anthraquinone and Enediyne Scaffolds in Tiancimycin Biosynthesis. J.Am.Chem.Soc., 144, 2022
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8U8J
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7P2R
| Crystal structure of mouse PRMT6 in complex with inhibitor EML980 | Descriptor: | Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE, methyl 6-[4-[[N-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate | Authors: | Bonnefond, L, Cavarelli, J. | Deposit date: | 2021-07-06 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach. J.Med.Chem., 65, 2022
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8E19
| Crystal structure of TnmK1 complexed with TNM H | Descriptor: | (1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, SUCCINIC ACID, ... | Authors: | Liu, Y.-C, Gui, C, Shen, B. | Deposit date: | 2022-08-10 | Release date: | 2022-11-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Intramolecular C-C Bond Formation Links Anthraquinone and Enediyne Scaffolds in Tiancimycin Biosynthesis. J.Am.Chem.Soc., 144, 2022
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8U8K
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3ZMF
| Salmonella enterica SadA 303-358 fused to GCN4 adaptors (SadAK2) | Descriptor: | GENERAL CONTROL PROTEIN GCN4, PUTATIVE INNER MEMBRANE PROTEIN | Authors: | Hartmann, M.D, Hernandez Alvarez, B, Albrecht, R, Lupas, A.N. | Deposit date: | 2013-02-08 | Release date: | 2013-02-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A New Expression System for Protein Crystallization Using Trimeric Coiled-Coil Adaptors. Protein Eng.Des.Sel., 21, 2008
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7RIV
| human PXR LBD bound to GSK001 | Descriptor: | Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | Deposit date: | 2021-07-20 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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7RIO
| human PXR LBD bound to GSK003 | Descriptor: | Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | Deposit date: | 2021-07-20 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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7RIU
| human PXR LBD bound to GSK002 | Descriptor: | Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | Deposit date: | 2021-07-20 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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7LN1
| Cryo-EM structure of human p97 in complex with Npl4/Ufd1 and Ub6 (Class 3) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Hexa-ubiquitin, ... | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | Deposit date: | 2021-02-06 | Release date: | 2021-09-15 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97. Nat.Struct.Mol.Biol., 28, 2021
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7LN3
| Cryo-EM structure of human p97 in complex with Npl4/Ufd1 and polyubiquitinated Ub-Eos (FOM, Class 2) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | Deposit date: | 2021-02-06 | Release date: | 2021-09-15 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.45 Å) | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97. Nat.Struct.Mol.Biol., 28, 2021
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7LMZ
| Cryo-EM structure of human p97 in complex with Npl4/Ufd1 and Ub6 (Class 1) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Hexa-ubiquitin, ... | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | Deposit date: | 2021-02-06 | Release date: | 2021-09-15 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.06 Å) | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97. Nat.Struct.Mol.Biol., 28, 2021
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