3K4V
 
 | New crystal form of HIV-1 Protease/Saquinavir structure reveals carbamylation of N-terminal proline | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Olajuyigbe, F.M, Demitri, N, Ajele, J.O, Maurizio, E, Randaccio, L, Geremia, S. | Deposit date: | 2009-10-06 | Release date: | 2010-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Carbamylation of N-terminal proline. ACS Med Chem Lett, 1, 2010
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9IT8
 
 | Crystal structure of the ternary complex of lactoperoxidase with nitric oxide and nitrite ion at 1.95 A resolution | Descriptor: | 1,2-ETHANEDIOL, 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Maurya, A, Ahmad, N, Sharma, P, Sharma, S, Singh, T.P. | Deposit date: | 2024-07-19 | Release date: | 2024-09-11 | Last modified: | 2025-05-14 | Method: | X-RAY DIFFRACTION (1.954 Å) | Cite: | Structure of the Complex of Lactoperoxidase With Nitric Oxide at 1.95 angstrom Resolution. Proteins, 93, 2025
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6DTW
 
 | HIV-1 Reverse Transcriptase Y181C Mutant in complex with JLJ 578 | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W. | Deposit date: | 2018-06-18 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.742 Å) | Cite: | Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 29, 2019
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6C9E
 
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6ELI
 
 | Structure of HIV-1 reverse transcriptase (RT) in complex with rilpivirine and an RNase H inhibitor XZ462 | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Gag-Pol polyprotein, ... | Authors: | Das, K, Arnold, E. | Deposit date: | 2017-09-29 | Release date: | 2018-04-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Developing and Evaluating Inhibitors against the RNase H Active Site of HIV-1 Reverse Transcriptase. J. Virol., 92, 2018
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4QUS
 
 | 1.28 Angstrom resolution crystal structure of predicted acyltransferase with acyl-CoA N-acyltransferase domain (ypeA) from Escherichia coli str. K-12 substr. MG1655 | Descriptor: | 1,2-ETHANEDIOL, Acetyltransferase YpeA, PHOSPHATE ION | Authors: | Halavaty, A.S, Filippova, E.V, Minasov, G, Flores, K.J, Dubrovska, I, Shuvalova, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2014-07-11 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | 1.28 Angstrom resolution crystal structure of predicted acyltransferase with acyl-CoA N-acyltransferase domain (ypeA) from Escherichia coli str. K-12 substr. MG1655 To be Published
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3LQ5
 
 | Structure of CDK9/CyclinT in complex with S-CR8 | Descriptor: | (2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol, Cell division protein kinase 9, Cyclin-T1 | Authors: | Hole, A.J, Endicott, J.A, Baumli, S. | Deposit date: | 2010-02-08 | Release date: | 2011-01-19 | Last modified: | 2024-11-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | CDK Inhibitors Roscovitine and CR8 Trigger Mcl-1 Down-Regulation and Apoptotic Cell Death in Neuroblastoma Cells Genes Cancer, 1, 2010
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3LW0
 
 | IGF-1RK in complex with ligand MSC1609119A-1 | Descriptor: | 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide, GLYCEROL, Insulin-like growth factor 1 receptor | Authors: | Graedler, U, Heinrich, T, Boettcher, H, Blaukat, A, Shutes, A, Askew, B. | Deposit date: | 2010-02-23 | Release date: | 2010-09-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Allosteric IGF-1R Inhibitors. Acs Med.Chem.Lett., 1, 2010
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6DTX
 
 | Wildtype HIV-1 Reverse Transcriptase in complex with JLJ 578 | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, GLYCEROL, Reverse transcriptase/ribonuclease H, ... | Authors: | Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W. | Deposit date: | 2018-06-18 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.327 Å) | Cite: | Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 29, 2019
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5FSD
 
 | 1.75 A resolution 2,5-dihydroxybenzensulfonate inhibited Sporosarcina pasteurii urease | Descriptor: | 1,2-ETHANEDIOL, 2,5-dihydroxybenzenesulfonic acid, HYDROXIDE ION, ... | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | Deposit date: | 2016-01-04 | Release date: | 2016-03-23 | Last modified: | 2025-10-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Inactivation of Urease by 1,4-Benzoquinone: Chemistry at the Protein Surface. Dalton Trans, 45, 2016
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6FSE
 
 | Mus musculus acetylcholinesterase in complex with 1-(4-(4-Ethylpiperazin-1-yl)piperidin-1-yl)-2-((4'-methoxy-[1,1'-biphenyl]-4-yl)oxy)ethanone dihydrochloride (15) | Descriptor: | 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone, 2-(2-METHOXYETHOXY)ETHANOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, ... | Authors: | Knutsson, S, Engdahl, C, Kumari, R, Kindahl, T, Forsgren, N, Lindgren, C, Kitur, S, Kamau, L, Ekstrom, F, Linusson, A. | Deposit date: | 2018-02-19 | Release date: | 2018-10-31 | Last modified: | 2024-11-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency. J.Med.Chem., 61, 2018
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7C5M
 
 | Crystal Structure of C150A+H177A mutant of Glyceraldehyde-3-phosphate-dehydrogenase1 from Escherichia coli complexed with G3P at 1.8 Angstrom resolution | Descriptor: | 1,2-ETHANEDIOL, 3-PHOSPHOGLYCERIC ACID, GLYCERALDEHYDE-3-PHOSPHATE, ... | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | Deposit date: | 2020-05-20 | Release date: | 2021-05-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid. Biomolecules, 11, 2021
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5UD4
 
 | Class II fructose-1,6-bisphosphate aldolase H180Q variant of Helicobacter pylori with TBP | Descriptor: | 1,6-di-O-phosphono-D-tagatose, Fructose-bisphosphate aldolase, SODIUM ION, ... | Authors: | Jacques, B, Sygusch, J. | Deposit date: | 2016-12-23 | Release date: | 2018-04-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Active site remodeling during the catalytic cycle in metal-dependent fructose-1,6-bisphosphate aldolases. J. Biol. Chem., 293, 2018
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5UD3
 
 | Class II fructose-1,6-bisphosphate aldolase H180Q variant of Helicobacter pylori with FBP | Descriptor: | 1,6-di-O-phosphono-D-fructose, Fructose-bisphosphate aldolase, SODIUM ION, ... | Authors: | Jacques, B, Sygusch, J. | Deposit date: | 2016-12-23 | Release date: | 2018-04-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Active site remodeling during the catalytic cycle in metal-dependent fructose-1,6-bisphosphate aldolases. J. Biol. Chem., 293, 2018
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4MGE
 
 | 1.85 Angstrom Resolution Crystal Structure of PTS System Cellobiose-specific Transporter Subunit IIB from Bacillus anthracis. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PTS system, ... | Authors: | Minasov, G, Shuvalova, L, Halavaty, A, Winsor, J, Dubrovska, I, Shatsman, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2013-08-28 | Release date: | 2013-09-11 | Last modified: | 2024-11-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 1.85 Angstrom Resolution Crystal Structure of PTS System Cellobiose-specific Transporter Subunit IIB from Bacillus anthracis. TO BE PUBLISHED
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6C0O
 
 | Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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6C0K
 
 | Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.958 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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8JTD
 
 | BJOX2000.664 trimer in complex with Fab fragment of broadly neutralizing HIV antibody PGT145 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PGT145 antibody fragment, ... | Authors: | Chatterjee, A, Chen, C, Lee, K, Mangala Prasad, V. | Deposit date: | 2023-06-21 | Release date: | 2023-10-25 | Last modified: | 2024-10-30 | Method: | ELECTRON MICROSCOPY (4.9 Å) | Cite: | An HIV-1 broadly neutralizing antibody overcomes structural and dynamic variation through highly focused epitope targeting. Npj Viruses, 1, 2023
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8JTM
 
 | CNE55.664 trimer in complex with broadly neutralizing HIV antibody PGT145 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PGT145 antibody fragment, ... | Authors: | Chatterjee, A, Chen, C, Lee, K, Mangala Prasad, V. | Deposit date: | 2023-06-22 | Release date: | 2023-10-25 | Last modified: | 2024-11-13 | Method: | ELECTRON MICROSCOPY (5.14 Å) | Cite: | An HIV-1 broadly neutralizing antibody overcomes structural and dynamic variation through highly focused epitope targeting. Npj Viruses, 1, 2023
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6C0N
 
 | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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5B72
 
 | Crystal structure of bovine lactoperoxidase with a broken covalent bond between Glu258 and heme moiety at 1.98 A resolution. | Descriptor: | 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Singh, P.K, Sirohi, H.V, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2016-06-03 | Release date: | 2016-07-13 | Last modified: | 2024-11-06 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structure of bovine lactoperoxidase with a partially linked heme moiety at 1.98 angstrom resolution Biochim. Biophys. Acta, 1865, 2016
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6C0L
 
 | Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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6C0J
 
 | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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6C0P
 
 | Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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6C0R
 
 | Crystal structure of HIV-1 K103N/Y181C mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-02 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.049 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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