7SF4
| M. tb EgtD in complex with imatinib | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-4-PYRIDYL-PYRIMIDINE, GLYCEROL, ... | Authors: | Sudasinghe, T.D, Ronning, D.R. | Deposit date: | 2021-10-03 | Release date: | 2021-12-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Inhibitors of Mycobacterium tuberculosis EgtD target both substrate binding sites to limit hercynine production. Sci Rep, 11, 2021
|
|
7S8B
| Cryo-EM structure of human TRPV6 in complex with channel blocker ruthenium red | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, ... | Authors: | Nadezhdin, K.D, Neuberger, A, Sobolevsky, A.I. | Deposit date: | 2021-09-17 | Release date: | 2021-11-17 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (2.43 Å) | Cite: | Structural mechanisms of TRPV6 inhibition by ruthenium red and econazole. Nat Commun, 12, 2021
|
|
7SN0
| Crystal structure of spike protein receptor binding domain of escape mutant SARS-CoV-2 from immunocompromised patient (d146*) in complex with human receptor ACE2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Pan, J, Abraham, J, Clark, S. | Deposit date: | 2021-10-27 | Release date: | 2021-12-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.08 Å) | Cite: | Structural basis for continued antibody evasion by the SARS-CoV-2 receptor binding domain. Science, 375, 2022
|
|
7SCF
| M. tb EgtD in complex with HD2 | Descriptor: | (2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Sudasinghe, T.D, Ronning, D.R. | Deposit date: | 2021-09-28 | Release date: | 2021-12-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Inhibitors of Mycobacterium tuberculosis EgtD target both substrate binding sites to limit hercynine production. Sci Rep, 11, 2021
|
|
6UVI
| |
7S3F
| Structure of cofactor pyridoxal 5-phosphate bound human ornithine decarboxylase in complex with its inhibitor 1-amino-oxy-3-aminopropane | Descriptor: | 3-AMINOOXY-1-AMINOPROPANE, Ornithine decarboxylase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Zhou, X.E, Suino-Powell, K, Schultz, C.R, Aleiwi, B, Brunzelle, J.S, Lamp, J, Vega, I.E, Ellsworth, E, Bachmann, A.S, Melcher, K. | Deposit date: | 2021-09-06 | Release date: | 2021-12-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Structural basis of binding and inhibition of ornithine decarboxylase by 1-amino-oxy-3-aminopropane. Biochem.J., 478, 2021
|
|
7S3G
| Structure of cofactor pyridoxal 5-phosphate bound human ornithine decarboxylase in complex with citrate at the catalytic center | Descriptor: | CITRIC ACID, Ornithine decarboxylase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Zhou, X.E, Suino-Powell, K, Schultz, C.R, Aleiwi, B, Brunzelle, J.S, Lamp, J, Vega, I.E, Ellsworth, E, Bachmann, A.S, Melcher, K. | Deposit date: | 2021-09-06 | Release date: | 2021-12-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structural basis of binding and inhibition of ornithine decarboxylase by 1-amino-oxy-3-aminopropane. Biochem.J., 478, 2021
|
|
7SCY
| Nuc147 bound to single BRCT | Descriptor: | DNA (147-MER), Histone H2A, Histone H2B type 1-J, ... | Authors: | Muthurajan, U.M, Rudolph, J.R. | Deposit date: | 2021-09-29 | Release date: | 2022-01-12 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | The BRCT domain of PARP1 binds intact DNA and mediates intrastrand transfer. Mol.Cell, 81, 2021
|
|
7SCZ
| Nuc147 bound to multiple BRCTs | Descriptor: | DNA (147-MER), Histone H2A, Histone H2B type 1-J, ... | Authors: | Muthurajan, U.M, Rudolph, J. | Deposit date: | 2021-09-29 | Release date: | 2022-01-19 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | The BRCT domain of PARP1 binds intact DNA and mediates intrastrand transfer. Mol.Cell, 81, 2021
|
|
4MHO
| Crystal structure of Gpb in complex with S3, SUGAR (N-[(BIPHENYL-4-YLOXY)ACETYL]-BETA-D-GLUCOPYRANOSYLAMINE) | Descriptor: | Glycogen phosphorylase, muscle form, N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine | Authors: | Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | Deposit date: | 2013-08-30 | Release date: | 2014-07-23 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-beta-d-glucopyranosylamines. Bioorg.Med.Chem., 22, 2014
|
|
7RUN
| Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrrolo[2,3-d]pyrimidine inhibitor. | Descriptor: | 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one, CHLORIDE ION, Proto-oncogene tyrosine-protein kinase receptor Ret | Authors: | Lee, C.C, Spraggon, G. | Deposit date: | 2021-08-17 | Release date: | 2022-01-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3- d ]pyrimidine RET Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
4MIC
| Crystal structure of Gpb in complex with SUGAR (N-{(2E)-3-[4-(PROPAN-2-YL)PHENYL]PROP-2-ENOYL}-BETA-D-GLUCOPYRANOSYLAMINE) (S6) | Descriptor: | Glycogen phosphorylase, muscle form, N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine | Authors: | Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | Deposit date: | 2013-08-30 | Release date: | 2014-07-23 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-beta-d-glucopyranosylamines. Bioorg.Med.Chem., 22, 2014
|
|
6URC
| Crystal structure of IRE1a in complex with compound 18 | Descriptor: | 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide, GLYCEROL, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H.H, Wang, W. | Deposit date: | 2019-10-23 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Disruption of IRE1 alpha through its kinase domain attenuates multiple myeloma. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
7RYC
| Oxytocin receptor (OTR) bound to oxytocin in complex with a heterotrimeric Gq protein | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(i) subunit alpha-2,Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Meyerowitz, J.G, Robertson, M.J, Skiniotis, G. | Deposit date: | 2021-08-24 | Release date: | 2022-03-09 | Last modified: | 2022-03-30 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | The oxytocin signaling complex reveals a molecular switch for cation dependence. Nat.Struct.Mol.Biol., 29, 2022
|
|
5PTW
| PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 174) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
|
|
7SA9
| Human MUC16 SEA5 Domain | Descriptor: | Mucin-16 | Authors: | Brooks, C.L, White, B. | Deposit date: | 2021-09-22 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Crystal structure of a human MUC16 SEA domain reveals insight into the nature of the CA125 tumor marker. Proteins, 90, 2022
|
|
5PUC
| PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 190) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
|
|
5POC
| PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N11081a | Descriptor: | 1,2-ETHANEDIOL, 7-bromo-1-methyl-6-nitroquinolin-2(1H)-one, Bromodomain-containing protein 1, ... | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.478 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
|
|
5POP
| PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N10987a | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one, Bromodomain-containing protein 1, ... | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.579 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
|
|
5PP0
| PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N11009a | Descriptor: | 1,2-ETHANEDIOL, 2-amino-N-methylpyridine-3-carboxamide, Bromodomain-containing protein 1, ... | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
|
|
5PQB
| PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 48) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
|
|
5PQV
| PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 68) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
|
|
5PRD
| PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 85) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
|
|
5PRR
| PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 98) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
|
|
5PS7
| PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 115) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
|
|