8ZHA
 
 | | HIV-1 integrase core domain in complex with compound 15 | | Descriptor: | (2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ... | | Authors: | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety.
Bioorg.Med.Chem.Lett., 110, 2024
|
|
8FNG
 | | Structure of G140A HIV-1 intasome with Dolutegravir bound | | Descriptor: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, DNA (25-MER), DNA (27-MER), ... | | Authors: | Shan, Z.L, Passos, D.O, Strutzenberg, T.S, Li, M, Lyumkis, D. | | Deposit date: | 2022-12-27 | | Release date: | 2023-08-09 | | Last modified: | 2025-03-26 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Mechanisms of HIV-1 integrase resistance to dolutegravir and potent inhibition of drug-resistant variants.
Sci Adv, 9, 2023
|
|
8FNO
 | | Structure of E138K/G140A/Q148R HIV-1 intasome with Dolutegravir bound | | Descriptor: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, DNA (25-MER), DNA (27-MER), ... | | Authors: | Shan, Z.L, Passos, D.O, Strutzenberg, T.S, Li, M, Lyumkis, D. | | Deposit date: | 2022-12-28 | | Release date: | 2023-08-09 | | Last modified: | 2025-03-26 | | Method: | ELECTRON MICROSCOPY (2.46 Å) | | Cite: | Mechanisms of HIV-1 integrase resistance to dolutegravir and potent inhibition of drug-resistant variants.
Sci Adv, 9, 2023
|
|
7OT6
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND inhibitor RMC-282 | | Descriptor: | (R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine, DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-09 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
|
|
8FN7
 | | Structure of WT HIV-1 intasome bound to Dolutegravir | | Descriptor: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, DNA (25-MER), DNA (27-MER), ... | | Authors: | Shan, Z.L, Passos, D.O, Strutzenberg, T.S, Li, M, Lyumkis, D. | | Deposit date: | 2022-12-27 | | Release date: | 2023-08-09 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Mechanisms of HIV-1 integrase resistance to dolutegravir and potent inhibition of drug-resistant variants.
Sci Adv, 9, 2023
|
|
8ZH4
 | | HIV-1 integrase core domain in complex with compound 5 | | Descriptor: | (2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ... | | Authors: | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety.
Bioorg.Med.Chem.Lett., 110, 2024
|
|
8Z2Y
 | | High-resolution crystal structure of exo-beta-(1,3)-glucanase from Aspergillus oryzae (AoBgl) as a complex with glucose | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Banerjee, B, Kamale, C.K, Suryawanshi, A.B, Bhaumik, P. | | Deposit date: | 2024-04-13 | | Release date: | 2024-11-06 | | Last modified: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structures of Aspergillus oryzae exo-beta-(1,3)-glucanase reveal insights into oligosaccharide binding, recognition, and hydrolysis.
Febs Lett., 599, 2025
|
|
7OXQ
 | | Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 048 at the transient P-pocket. | | Descriptor: | 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide, CADMIUM ION, DNA (28-MER), ... | | Authors: | Martinez, S.E, Singh, A.K, Das, K. | | Deposit date: | 2021-06-22 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
|
|
1FBH
 | | CRYSTALLOGRAPHIC STUDIES OF THE CATALYTIC MECHANISM OF THE NEUTRAL FORM OF FRUCTOSE-1,6-BISPHOSPHATASE | | Descriptor: | 1,6-di-O-phosphono-alpha-D-fructofuranose, 1,6-di-O-phosphono-beta-D-fructofuranose, FRUCTOSE 1,6-BISPHOSPHATASE | | Authors: | Zhang, Y, Liang, J.-Y, Huang, S, Ke, H, Lipscomb, W.N. | | Deposit date: | 1992-10-16 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystallographic studies of the catalytic mechanism of the neutral form of fructose-1,6-bisphosphatase.
Biochemistry, 32, 1993
|
|
8GTG
 | | Corticotropin-releasing hormone receptor 1(CRF1R) bound with BMK-I-152 by XFEL | | Descriptor: | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine, Endolysin, Isoform CRF-R2 of Corticotropin-releasing factor receptor 1 | | Authors: | Cho, H.S, Kim, H. | | Deposit date: | 2022-09-08 | | Release date: | 2023-09-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based drug discovery of a corticotropin-releasing hormone receptor 1 antagonist using an X-ray free-electron laser.
Exp.Mol.Med., 55, 2023
|
|
8GTI
 | | Corticotropin-releasing hormone receptor 1(CRF1R) bound with BMK-C205 by XFEL | | Descriptor: | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine, Endolysin, Isoform CRF-R2 of Corticotropin-releasing factor receptor 1, ... | | Authors: | Cho, H.S, Kim, H. | | Deposit date: | 2022-09-08 | | Release date: | 2023-09-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-based drug discovery of a corticotropin-releasing hormone receptor 1 antagonist using an X-ray free-electron laser.
Exp.Mol.Med., 55, 2023
|
|
8GTM
 | | Corticotropin-releasing hormone receptor 1(CRF1R) bound with BMK-C203 by XFEL | | Descriptor: | 7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine, Endolysin, Isoform CRF-R2 of Corticotropin-releasing factor receptor 1 | | Authors: | Cho, H.S, Kim, H. | | Deposit date: | 2022-09-08 | | Release date: | 2023-09-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based drug discovery of a corticotropin-releasing hormone receptor 1 antagonist using an X-ray free-electron laser.
Exp.Mol.Med., 55, 2023
|
|
8U6G
 | | 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, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Prucha, G, Carter, Z, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-09-13 | | Release date: | 2023-11-08 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
|
|
8P07
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, 7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | | Authors: | Kraemer, A, Ong, H.W, Yang, X, Bown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-05-17 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.4 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
|
|
8FIU
 | | Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold | | Descriptor: | 1,2-ETHANEDIOL, HIV-1 capsid, N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | | Authors: | Nolte, R.T. | | Deposit date: | 2022-12-16 | | Release date: | 2023-02-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold.
J.Med.Chem., 66, 2023
|
|
7OUG
 | | STLV-1 intasome:B56 in complex with the strand-transfer inhibitor raltegravir | | Descriptor: | DNA (5'-D(*AP*CP*TP*GP*TP*GP*TP*TP*TP*GP*GP*CP*GP*CP*TP*TP*CP*TP*CP*TP*C)-3'), DNA (5'-D(*GP*AP*GP*AP*GP*AP*AP*GP*CP*GP*CP*CP*AP*AP*AP*CP*AP*CP*A)-3'), Integrase, ... | | Authors: | Barski, M.S, Ballandras-Colas, A, Cronin, N.B, Pye, V.E, Cherepanov, P, Maertens, G.N. | | Deposit date: | 2021-06-11 | | Release date: | 2021-08-18 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for the inhibition of HTLV-1 integration inferred from cryo-EM deltaretroviral intasome structures.
Nat Commun, 12, 2021
|
|
8U6L
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ748), a non-nucleoside inhibitor | | Descriptor: | MAGNESIUM ION, N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide, 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 (2.486 Å) | | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
|
|
6N1M
 | |
8TD6
 | | Structure of PYCR1 complexed with NADH and 2-(Methylthio)acetic acid | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | | Authors: | Tanner, J.J, Meeks, K.R. | | Deposit date: | 2023-07-02 | | Release date: | 2024-07-03 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1).
Protein Sci., 33, 2024
|
|
6G5T
 | | Myoglobin H64V/V68A in the resting state, 1.5 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Tinzl, M, Hayashi, T, Mori, T, Hilvert, D. | | Deposit date: | 2018-03-30 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme
Nat Catal, 1, 2018
|
|
8AED
 | |
7P32
 | | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with cyclosulfamidate 6 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Roig-Zamboni, V, Kok, K, Overkleeft, H, Artola, M, Sulzenbacher, G. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | 1,6- epi-Cyclophellitol Cyclosulfamidate Is a Bona Fide Lysosomal alpha-Glucosidase Stabilizer for the Treatment of Pompe Disease.
J.Am.Chem.Soc., 144, 2022
|
|
6X5H
 | | Human Alpha-1,6-fucosyltransferase (FUT8) bound to GDP | | Descriptor: | 1,2-ETHANEDIOL, Alpha-(1,6)-fucosyltransferase, GLYCEROL, ... | | Authors: | Kadirvelraj, R, Wood, Z.A. | | Deposit date: | 2020-05-26 | | Release date: | 2020-10-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Characterizing human alpha-1,6-fucosyltransferase (FUT8) substrate specificity and structural similarities with related fucosyltransferases.
J.Biol.Chem., 295, 2020
|
|
8VRE
 | | Structure of PYCR1 complexed with NADH and N-formyl-L-proline | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1-formyl-L-proline, Pyrroline-5-carboxylate reductase 1, ... | | Authors: | Tanner, J.J, Meeks, K.R. | | Deposit date: | 2024-01-21 | | Release date: | 2024-07-03 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1).
Protein Sci., 33, 2024
|
|
8FAD
 | | Asymmetric structure of cleaved HIV-1 AD8 envelope glycoprotein trimer in styrene-maleic acid lipid nanoparticles | | Descriptor: | 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, K, Zhang, S, Sodroski, J, Mao, Y. | | Deposit date: | 2022-11-26 | | Release date: | 2023-06-07 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Asymmetric conformations of cleaved HIV-1 envelope glycoprotein trimers in styrene-maleic acid lipid nanoparticles.
Commun Biol, 6, 2023
|
|
