8GD5
 
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with DL-I-102 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 LM/HS clade A/E CRF01 gp120 core, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
|
|
8GD3
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with DL-I-101 | | Descriptor: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
|
|
6O42
 | |
6ONV
 | | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-III-027-D05. | | Descriptor: | (3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-04-22 | | Release date: | 2019-10-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.253 Å) | | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
J.Virol., 93, 2019
|
|
6ZBM
 | | Structure of the D125N mutant of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor | | Descriptor: | (1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol, 1,2-ETHANEDIOL, Alpha-1,6-mannanase, ... | | Authors: | Davies, G.J, Offen, W.A. | | Deposit date: | 2020-06-08 | | Release date: | 2021-04-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases.
Chemistry, 27, 2021
|
|
6ZBX
 | | Structure of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6- alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor | | Descriptor: | (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, ... | | Authors: | Schroeder, S, Offen, W.A, Jin, Y, De Boer, C, Enoterpi, J, Marino, L, van der Marel, G.A, Codee, J.D.C, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2020-06-09 | | Release date: | 2021-04-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases.
Chemistry, 27, 2021
|
|
6ZBW
 | | Structure of the D125N mutant of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol trisaccharide inhibitor | | Descriptor: | (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, Alpha-1,6-mannanase, ... | | Authors: | Davies, G.J, Offen, W.A. | | Deposit date: | 2020-06-09 | | Release date: | 2021-04-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases.
Chemistry, 27, 2021
|
|
9OBI
 | | Room Temperature X-Ray Structure of HIV-1 Protease in Complex with Inhibitor GRL-075-24A | | Descriptor: | (1S,5S,7S)-7-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-1-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | Authors: | Bhandari, D, Kovalevsky, A, Ghosh, A.K. | | Deposit date: | 2025-04-22 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, synthesis, evaluation and X-ray structural studies of potent HIV-1 protease inhibitors containing substituted oxaspirocyclic carbamates as the P2 ligands.
Eur.J.Med.Chem., 297, 2025
|
|
6OUN
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (-)3TC-TP | | Descriptor: | DNA primer 20-mer, DNA template 27-mer, Lamivudine Triphosphate, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2019-05-04 | | Release date: | 2019-07-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.656 Å) | | Cite: | Structural insights into the recognition of nucleoside reverse transcriptase inhibitors by HIV-1 reverse transcriptase: First crystal structures with reverse transcriptase and the active triphosphate forms of lamivudine and emtricitabine.
Protein Sci., 28, 2019
|
|
6YP1
 | | HiCel7B unliganded | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, Endoglucanase 1, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-04-15 | | Release date: | 2020-09-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Glycosylated cyclophellitol-derived activity-based probes and inhibitors for cellulases.
Rsc Chem Biol, 1, 2020
|
|
6YSK
 | | 1-phenylpyrroles and 1-enylpyrrolidines as inhibitors of Notum | | Descriptor: | (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2020-04-22 | | Release date: | 2020-09-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
|
|
6YTD
 | | CLK1 V324A mutant bound with benzothiazole Tg003 (Cpd 2) | | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
|
|
6YTW
 | | CLK3 bound with benzothiazole Tg003 (Cpd 2) | | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
|
|
6YTY
 | | CLK3 A319V mutant bound with benzothiazole Tg003 (Cpd 2) | | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
|
|
6YTE
 | | CLK1 bound with benzothiazole Tg003 (Cpd 2) | | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
|
|
6OOU
 | | Crystal structure of HIV-1 Protease NL4-3 L89V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, NL4-3 PROTEASE, SULFATE ION | | Authors: | Henes, M, Kosovrasti, K, Lockbaum, G.J, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A, Whitfield, T.W. | | Deposit date: | 2019-04-23 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.127 Å) | | Cite: | Molecular Determinants of Epistasis in HIV-1 Protease: Elucidating the Interdependence of L89V and L90M Mutations in Resistance.
Biochemistry, 58, 2019
|
|
6YEI
 | | Arabidopsis thaliana glutamate dehydrogenase isoform 1 in complex with NAD | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ... | | Authors: | Ruszkowski, M, Grzechowiak, M, Jaskolski, M. | | Deposit date: | 2020-03-24 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structural Studies of Glutamate Dehydrogenase (Isoform 1) FromArabidopsis thaliana, an Important Enzyme at the Branch-Point Between Carbon and Nitrogen Metabolism.
Front Plant Sci, 11, 2020
|
|
7PXX
 | | The crystal structure of Leishmania major Pteridine Reductase 1 in complex with substrate folic acid | | Descriptor: | DI(HYDROXYETHYL)ETHER, FOLIC ACID, GLYCEROL, ... | | Authors: | Di Pisa, F, Dello Iacono, L, Mangani, S. | | Deposit date: | 2021-10-08 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystal structure of the ternary complex of Leishmania major pteridine reductase 1 with the cofactor NADP + /NADPH and the substrate folic acid.
Acta Crystallogr.,Sect.F, 78, 2022
|
|
9RCP
 | |
9RCO
 | |
6Y9B
 | |
6P20
 | | Bacteriophage phiKZ gp163.1 PAAR repeat protein in complex with a T4 gp5 beta-helix fragment modified to mimic the phiKZ central spike gp164 | | Descriptor: | 1,2-ETHANEDIOL, Baseplate central spike complex protein gp5,PHIKZ164, Elaidic acid, ... | | Authors: | Buth, S.A, Shneider, M.M, Leiman, P.G. | | Deposit date: | 2019-05-20 | | Release date: | 2020-05-27 | | Last modified: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.749 Å) | | Cite: | Bacteriophage phiKZ gp163.1 PAAR repeat protein in complex with a T4 gp5 beta-helix fragment modified to mimic the phiKZ central spike gp164
To Be Published
|
|
9QQT
 | |
9BXG
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH HZ-IV-242 | | Descriptor: | (3S)-1-[4-(5-carbamimidamidopentanoyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Niu, L, Pazgier, M. | | Deposit date: | 2024-05-22 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Optimization of a Piperidine CD4-Mimetic Scaffold Sensitizing HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity.
Acs Med.Chem.Lett., 15, 2024
|
|
9BXY
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH DL-III-117 | | Descriptor: | (3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Niu, L, Pazgier, M. | | Deposit date: | 2024-05-23 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Optimization of a Piperidine CD4-Mimetic Scaffold Sensitizing HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity.
Acs Med.Chem.Lett., 15, 2024
|
|
