7FAR
 
 | | Crystal structure of PDE5A in complex with inhibitor L12 | | Descriptor: | 5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Wu, D, Huang, Y.Y, Luo, H.B. | | Deposit date: | 2021-07-07 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.40006471 Å) | | Cite: | Free energy perturbation (FEP)-guided scaffold hopping.
Acta Pharm Sin B, 12, 2022
|
|
7ES4
 | | the crystral structure of DndH-C-domain | | Descriptor: | DNA phosphorothioation-dependent restriction protein DptH | | Authors: | Wu, D. | | Deposit date: | 2021-05-08 | | Release date: | 2022-05-11 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The functional coupling between restriction and DNA phosphorothioate modification systems underlying the DndFGH restriction complex
Nat Catal, 2022
|
|
7FB8
 | | De Novo-Designed and Disulfide-Bridged Peptide Heterodimer - hd1 | | Descriptor: | ASP-ASP-LYS-ASP-CYS-ASP-GLU-TYR-CYS-LYS-LYS-THR-LYS-GLU-NH2, GLU-LE1-THR-GLY-HIS-ILE-GLU-GLY-PRO-THR-LE1-THR-LE1-HIS-CYS-LYS-NH2 | | Authors: | Yao, H, Yao, S, Zheng, Y, Moyer, A, Baker, D, Wu, C. | | Deposit date: | 2021-07-08 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | De novo design and directed folding of disulfide-bridged peptide heterodimers.
Nat Commun, 13, 2022
|
|
7FBA
 | | De Novo-Designed and Disulfide-Bridged Peptide Heterodimer - hd2 | | Descriptor: | ALA-LE1-CYS-GLU-CYS-GLY-PRO-THR-ARG-GLU-CYS-LYS-NH2, GLU-CYS-ARG-GLU-TYR-GLY-PRO-LE1-LYS-LE1-LE1-ALA-NH2 | | Authors: | Yao, H, Yao, S, Moyer, A, Zheng, Y, Baker, D, Wu, C. | | Deposit date: | 2021-07-08 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | De novo design and directed folding of disulfide-bridged peptide heterodimers.
Nat Commun, 13, 2022
|
|
7ESH
 | | Crystal structure of amylosucrase from Calidithermus timidus | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, amylosucrase | | Authors: | Tian, Y, Hou, X, Ni, D, Xu, W, Guang, C, Zhang, W, Rao, Y, Mu, W. | | Deposit date: | 2021-05-10 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structure-based interface engineering methodology in designing a thermostable amylose-forming transglucosylase
J.Biol.Chem., 298, 2022
|
|
7FAQ
 | | Crystal structure of PDE5A in complex with inhibitor L1 | | Descriptor: | 2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Wu, D, Huang, Y.Y, Luo, H.B. | | Deposit date: | 2021-07-07 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.200136 Å) | | Cite: | Free energy perturbation (FEP)-guided scaffold hopping.
Acta Pharm Sin B, 12, 2022
|
|
7ESD
 | | Mature Donggang virus | | Descriptor: | Genome polyprotein | | Authors: | Zhang, Y, Liang, D. | | Deposit date: | 2021-05-10 | | Release date: | 2022-05-18 | | Last modified: | 2022-06-29 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Replication is the key barrier during the dual-host adaptation of mosquito-borne flaviviruses.
Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7EXX
 | | The structure of DndG | | Descriptor: | DNA phosphorothioation-dependent restriction protein DptG, SODIUM ION | | Authors: | Wu, D, Wang, L. | | Deposit date: | 2021-05-28 | | Release date: | 2022-06-01 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The functional coupling between restriction and DNA phosphorothioate modification systems underlying the DndFGH restriction complex
Nat Catal, 2022
|
|
7FCI
 | | human NTCP in complex with YN69083 Fab | | Descriptor: | Fab Heavy chain, Fab Light chain, Sodium/bile acid cotransporter | | Authors: | Park, J.H, Iwamoto, M, Yun, J.H, Uchikubo-Kamo, T, Son, D, Jin, Z, Yoshida, H, Ohki, M, Ishimoto, N, Mizutani, K, Oshima, M, Muramatsu, M, Wakita, T, Shirouzu, M, Liu, K, Uemura, T, Nomura, N, Iwata, S, Watashi, K, Tame, J.R.H, Nishizawa, T, Lee, W, Park, S.Y. | | Deposit date: | 2021-07-14 | | Release date: | 2022-05-25 | | Last modified: | 2022-07-13 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into the HBV receptor and bile acid transporter NTCP.
Nature, 606, 2022
|
|
5FPR
 | | Structure of Bacterial DNA Ligase with small-molecule ligand pyrimidin-2-amine (AT371) in an alternate binding site. | | Descriptor: | DNA LIGASE, PYRIMIDIN-2-AMINE, SULFATE ION | | Authors: | Jhoti, H, Ludlow, R.F, Pathuri, P, Saini, H.K, Tickle, I.J, Tisi, D, Verdonk, M, Williams, P.A. | | Deposit date: | 2015-12-02 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
7EWS
 | | Crystal structure of arginine kinase (AK3) from the ciliate Paramecium tetraurelia | | Descriptor: | arginine kinase | | Authors: | Otsuka, Y, Yokota, J, Yano, D, Uda, K, Suzuki, T, Sugiyama, S. | | Deposit date: | 2021-05-26 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of arginine kinase (AK3) from the ciliate Paramecium tetraurelia
To Be Published
|
|
7FJH
 | | LecA from Pseudomonas aeruginosa in complex with 4-Phenylbutyryl hydroxamic acid (CAS: 32153-46-1) | | Descriptor: | CALCIUM ION, N-oxidanyl-4-phenyl-butanamide, PA-I galactophilic lectin | | Authors: | Shanina, S, Kuhaudomlarp, S, Siebs, E, Fuchsberger, F, Denis, M, da Silva Figueiredo Celstino Gomes, P, Clausen, M.H, Seeberger, P.H, Rognan, D, Titz, A, Imberty, A, Rademacher, C. | | Deposit date: | 2021-08-04 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Targeting undruggable carbohydrate recognition sites through focused fragment library design.
Commun Chem, 5, 2022
|
|
7FDV
 | | Cryo-EM structure of the human cholesterol transporter ABCG1 in complex with cholesterol | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, ATP-binding cassette sub-family G member 1, CHOLESTEROL, ... | | Authors: | Xu, D, Li, Y.Y, Yang, F.R, Sun, C.R, Pan, J.H, Wang, L, Chen, Z.P, Fang, S.C, Yao, X.B, Hou, W.T, Zhou, C.Z, Chen, Y. | | Deposit date: | 2021-07-18 | | Release date: | 2022-06-22 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | Structure and transport mechanism of the human cholesterol transporter ABCG1.
Cell Rep, 38, 2022
|
|
5OVD
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in new crystal form | | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1 | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
5OXA
 | | Structure of the S205A mutant of the Cyan Fluorescent Protein Cerulean at pH 7.0 | | Descriptor: | Green fluorescent protein | | Authors: | Gotthard, G, von Stetten, D, Clavel, D, Noirclerc-Savoye, M, Royant, A. | | Deposit date: | 2017-09-06 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Chromophore Isomer Stabilization Is Critical to the Efficient Fluorescence of Cyan Fluorescent Proteins.
Biochemistry, 56, 2017
|
|
5OMY
 | | HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4P | | Descriptor: | 4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, CHLORIDE ION, Casein kinase II subunit alpha | | Authors: | Hochscherf, J, Lindenblatt, D, Witulski, B, Birus, R, Aichele, D, Marminon, C, Bouaziz, Z, Le Borgne, M, Jose, J, Niefind, K. | | Deposit date: | 2017-08-02 | | Release date: | 2017-12-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Unexpected Binding Mode of a Potent Indeno[1,2-b]indole-Type Inhibitor of Protein Kinase CK2 Revealed by Complex Structures with the Catalytic Subunit CK2 alpha and Its Paralog CK2 alpha '.
Pharmaceuticals (Basel), 10, 2017
|
|
7EZO
 | |
5ONI
 | | LOW-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4P | | Descriptor: | 1,4-BUTANEDIOL, 4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, CHLORIDE ION, ... | | Authors: | Hochscherf, J, Lindenblatt, D, Witulski, B, Birus, R, Aichele, D, Marminon, C, Bouaziz, Z, Le Borgne, M, Jose, J, Niefind, K. | | Deposit date: | 2017-08-03 | | Release date: | 2017-12-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Unexpected Binding Mode of a Potent Indeno[1,2-b]indole-Type Inhibitor of Protein Kinase CK2 Revealed by Complex Structures with the Catalytic Subunit CK2 alpha and Its Paralog CK2 alpha '.
Pharmaceuticals (Basel), 10, 2017
|
|
5O9D
 | | Crystal structure of R. ruber ADH-A, mutant Y294F, W295A, Y54F, F43H, H39Y | | Descriptor: | (2~{S})-2-methylpentanedioic acid, Alcohol dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Dobritzsch, D, Maurer, D, Hamnevik, E, Enugala, T.R, Widersten, M. | | Deposit date: | 2017-06-19 | | Release date: | 2017-10-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Relaxation of nonproductive binding and increased rate of coenzyme release in an alcohol dehydrogenase increases turnover with a nonpreferred alcohol enantiomer.
FEBS J., 284, 2017
|
|
5EQR
 | | Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with danoprevir | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS3 protease, SULFATE ION, ... | | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A. | | Deposit date: | 2015-11-13 | | Release date: | 2016-11-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease.
J.Am.Chem.Soc., 138, 2016
|
|
7FQT
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000293a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | Deposit date: | 2022-10-19 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
|
|
7FRP
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000245b | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | Deposit date: | 2022-10-24 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
|
|
7FQM
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000619a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | Deposit date: | 2022-10-19 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
|
|
7FQV
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000847b | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N,N-dimethylpyridin-4-amine, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | Deposit date: | 2022-10-19 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
|
|
7FRE
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B after initial refinement with no ligand modeled | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | Deposit date: | 2022-10-20 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
|
|
