6LHI
 
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C466 (compound 42) and NADPH | | Descriptor: | 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Vitsupakorn, D. | | Deposit date: | 2019-12-09 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
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1TTU
 | | Crystal Structure of CSL bound to DNA | | Descriptor: | 1,2-ETHANEDIOL, 5'-D(*AP*AP*TP*CP*TP*TP*TP*CP*CP*CP*AP*CP*AP*GP*T)-3', 5'-D(*TP*TP*AP*CP*TP*GP*TP*GP*GP*GP*AP*AP*AP*GP*A)-3', ... | | Authors: | Kovall, R.A, Hendrickson, W.A. | | Deposit date: | 2004-06-23 | | Release date: | 2004-08-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal structure of the nuclear effector of Notch signaling, CSL, bound to DNA
Embo J., 23, 2004
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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
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7FRU
 | | PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster 2 | | 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: | 2022-10-26 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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1U76
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7JU5
 | | Structure of RET protein tyrosine kinase in complex with pralsetinib | | Descriptor: | FORMIC ACID, Pralsetinib, Proto-oncogene tyrosine-protein kinase receptor Ret | | Authors: | Terzyan, S.S, Shen, T, Wu, J, Mooers, B.H.M. | | Deposit date: | 2020-08-19 | | Release date: | 2020-11-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis of acquired resistance to selpercatinib and pralsetinib mediated by non-gatekeeper RET mutations.
Ann Oncol, 32, 2021
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6C19
 | | FGFR1 kinase complex with inhibitor SN36985 | | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | | Deposit date: | 2018-01-04 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
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6LED
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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
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5OWF
 | | Structure of a LAO-binding protein mutant with glutamine | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLUTAMINE, ... | | Authors: | Shanmugaratnam, S, Banda-Vazquez, J, Sosa-Peinado, A, Hocker, B. | | Deposit date: | 2017-08-31 | | Release date: | 2018-03-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Redesign of LAOBP to bind novel l-amino acid ligands.
Protein Sci., 27, 2018
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6C1W
 | | A tethered niacin-derived pincer complex with a nickel-carbon or sulfite-carbon bond in lactate racemase | | Descriptor: | (4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid, 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium, Lactate racemase, ... | | Authors: | Fellner, M, Desguin, B, Hausinger, R.P, Hu, J. | | Deposit date: | 2018-01-05 | | Release date: | 2018-03-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.398 Å) | | Cite: | Lactate Racemase Nickel-Pincer Cofactor Operates by a Proton-Coupled Hydride Transfer Mechanism.
Biochemistry, 57, 2018
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5PB9
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B in complex with N09521a | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-hydroxyphenyl)ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | 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, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.782 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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7FQS
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000555a | | Descriptor: | (2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol, 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: | 2022-10-19 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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5PBF
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B in complex with N09645a | | Descriptor: | 1,2-ETHANEDIOL, 7-oxidanyl-3,4-dihydro-1~{H}-quinolin-2-one, Bromodomain adjacent to zinc finger domain protein 2B | | 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, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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7FQU
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000470b | | Descriptor: | (3-chlorophenoxy)acetic acid, 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: | 2022-10-19 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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3QMS
 | | Crystal structure of the mutant T159V,V182A,Y206F of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with the inhibitor BMP | | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, GLYCEROL, Orotidine 5'-phosphate decarboxylase | | Authors: | Fedorov, A.A, Fedorov, E.V, Desai, B, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2011-02-05 | | Release date: | 2012-02-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Conformational changes in orotidine 5'-monophosphate decarboxylase: a structure-based explanation for how the 5'-phosphate group activates the enzyme.
Biochemistry, 51, 2012
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7FRF
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000089a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, methyl 3-(methylsulfonylamino)benzoate | | 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 (2.15 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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4QP2
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4LV6
 | | Crystal Structure of small molecule disulfide 4 covalently bound to K-Ras G12C | | Descriptor: | 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide, CALCIUM ION, GTPase KRas, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-26 | | Release date: | 2013-11-27 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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3QO2
 | | Structural insights for MPP8 chromodomain interaction with histone H3 lysine 9 | | Descriptor: | 1,2-ETHANEDIOL, Histone H3 peptide, M-phase phosphoprotein 8 | | Authors: | Chang, Y, Horton, J.R, Bedford, M.T, Zhang, X, Cheng, X. | | Deposit date: | 2011-02-09 | | Release date: | 2011-04-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Structural insights for MPP8 chromodomain interaction with histone H3 lysine 9: potential effect of phosphorylation on methyl-lysine binding.
J.Mol.Biol., 408, 2011
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6LI5
 | | Crystal structure of apo-MCR-1-S | | Descriptor: | Probable phosphatidylethanolamine transferase Mcr-1 | | Authors: | Zhang, Q, Wang, M, Sun, H. | | Deposit date: | 2019-12-10 | | Release date: | 2020-09-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin.
Nat Commun, 11, 2020
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7JRO
 | | Plant Mitochondrial complex IV from Vigna radiata | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, ... | | Authors: | Maldonado, M, Letts, J.A. | | Deposit date: | 2020-08-12 | | Release date: | 2021-01-20 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Atomic structures of respiratory complex III 2 , complex IV, and supercomplex III 2 -IV from vascular plants.
Elife, 10, 2021
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4QNI
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6LE5
 | | Crystal structure of the mitochondrial calcium uptake 1 and 2 heterodimer (MICU1-MICU2 heterodimer) in an apo state | | Descriptor: | Calcium uptake protein 1, mitochondrial, Calcium uptake protein 2 | | Authors: | Park, J, Lee, Y, Park, T, Kang, J.Y, Jin, M, Yang, J, Eom, S.H. | | Deposit date: | 2019-11-24 | | Release date: | 2020-03-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure of the MICU1-MICU2 heterodimer provides insights into the gatekeeping threshold shift.
Iucrj, 7, 2020
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4M15
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