3EN6
| Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP102, a multitargeted kinase inhibitor | Descriptor: | 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | Authors: | Blair, J.A, Apsel, B, Knight, Z.A, Shokat, K.M. | Deposit date: | 2008-09-25 | Release date: | 2008-10-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases. Nat.Chem.Biol., 4, 2008
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6Q70
| Crystal structure of the alanine racemase Bsu17640 from Bacillus subtilis in the presence of HEPES | Descriptor: | Alanine racemase 2, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Bernardo-Garcia, N, Gago, F, Hermoso, J.A. | Deposit date: | 2018-12-12 | Release date: | 2019-04-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase. Org.Biomol.Chem., 17, 2019
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8G3G
| CryoEM structure of yeast recombination mediator Rad52 | Descriptor: | DNA repair and recombination protein RAD52 | Authors: | Deveryshetty, J, Basore, K, Rau, M, Fitzpatrick, J.A.J, Antony, E. | Deposit date: | 2023-02-07 | Release date: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Yeast Rad52 is a homodecamer and possesses BRCA2-like bipartite Rad51 binding modes. Nat Commun, 14, 2023
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3E7S
| Structure of bovine eNOS oxygenase domain with inhibitor AR-C95791 | Descriptor: | ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE, HEME C, Nitric oxide synthase, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-08-18 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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5JXZ
| A low magnesium structure of the isochorismate synthase, EntC | Descriptor: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid, (5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid, Isochorismate synthase EntC, ... | Authors: | Meneely, K.M, Sundlov, J.A, Gulick, A.M, Lamb, A.L. | Deposit date: | 2016-05-13 | Release date: | 2016-07-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | An Open and Shut Case: The Interaction of Magnesium with MST Enzymes. J.Am.Chem.Soc., 138, 2016
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8FFQ
| Wildtype rabbit TRPV5 into nanodiscs in the presence of PI(4,5)P2 and ruthenium red | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ERGOSTEROL, Transient receptor potential cation channel subfamily V member 5, ... | Authors: | De Jesus-Perez, J.J, Fluck, E.C, Pumroy, R.A, Protopopova, A.D, Rocereta, J.A, Moiseenkova-Bell, V.Y. | Deposit date: | 2022-12-09 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (2.65 Å) | Cite: | Molecular details of ruthenium red pore block in TRPV channels. Embo Rep., 25, 2024
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8FFM
| Wildtype rat TRPV2 in nanodiscs bound to RR and 2-APB | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 2-aminoethyl diphenylborinate, Transient receptor potential cation channel subfamily V member 2, ... | Authors: | Pumroy, R.A, Protopopova, A.D, Rocereta, J.A, De Jesus-Perez, J.J, Fluck, E.C, Moiseenkova-Bell, V.Y. | Deposit date: | 2022-12-09 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Molecular details of ruthenium red pore block in TRPV channels. Embo Rep., 25, 2024
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5K2G
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8FFL
| Wildtype rat TRPV2 in nanodiscs bound to RR | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Transient receptor potential cation channel subfamily V member 2 | Authors: | Pumroy, R.A, Protopopova, A.D, Rocereta, J.A, De Jesus-Perez, J.J, Fluck, E.C, Moiseenkova-Bell, V.Y. | Deposit date: | 2022-12-09 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | Molecular details of ruthenium red pore block in TRPV channels. Embo Rep., 25, 2024
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1KIX
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6QC4
| Ovine respiratory supercomplex I+III2 open class 3 | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Acyl carrier protein, Cytochrome b, ... | Authors: | Letts, J.A, Sazanov, L.A. | Deposit date: | 2018-12-26 | Release date: | 2019-08-21 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk. Mol.Cell, 75, 2019
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8FFN
| RR-bound wildtype rabbit TRPV5 in nanodiscs | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ERGOSTEROL, Transient receptor potential cation channel subfamily V member 5, ... | Authors: | Fluck, E.C, De Jesus-Perez, J.J, Pumroy, R.A, Protopopova, A.D, Rocereta, J.A, Moiseenkova-Bell, V.Y. | Deposit date: | 2022-12-09 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (2.96 Å) | Cite: | Molecular details of ruthenium red pore block in TRPV channels. Embo Rep., 25, 2024
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3EIL
| Structure of B-DNA d(CGTTAATTAACG)2 in the presence of Manganese | Descriptor: | 5'-D(*DCP*DGP*DTP*DTP*DAP*DAP*DTP*DTP*DAP*DAP*DCP*DG)-3', MANGANESE (II) ION | Authors: | Millonig, H, Pous, J, Campos, L.J, Subirana, J.A. | Deposit date: | 2008-09-16 | Release date: | 2009-06-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The interaction of manganese ions with DNA J.Inorg.Biochem., 103, 2009
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3EJ8
| Structure of double mutant of human iNOS oxygenase domain with bound immidazole | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, HEME C, IMIDAZOLE, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-09-17 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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3EN7
| Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with S1, a multitargeted kinase inhibitor | Descriptor: | 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL, Proto-oncogene tyrosine-protein kinase Src | Authors: | Blair, J.A, Apsel, B, Knight, Z.A, Shokat, K.M. | Deposit date: | 2008-09-25 | Release date: | 2008-10-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases. Nat.Chem.Biol., 4, 2008
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5KB0
| Crystal Structure of a Tris-thiolate Pb(II) Complex in a de Novo Three-stranded Coiled Coil Peptide | Descriptor: | CHLORIDE ION, LEAD (II) ION, Pb(II)Zn(II)(GRAND Coil Ser-L16CL30H)3+, ... | Authors: | Ruckthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L. | Deposit date: | 2016-06-02 | Release date: | 2016-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins. J.Am.Chem.Soc., 138, 2016
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6Q71
| Crystal structure of the alanine racemase Bsu17640 from Bacillus subtilis in the presence of Bis-Tris propane | Descriptor: | Alanine racemase 2, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Bernardo-Garcia, N, Gago, F, Hermoso, J.A. | Deposit date: | 2018-12-12 | Release date: | 2019-04-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase. Org.Biomol.Chem., 17, 2019
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6QC5
| Ovine respiratory complex I FRC closed class 1 | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Acyl carrier protein, ... | Authors: | Letts, J.A, Sazanov, L.A. | Deposit date: | 2018-12-26 | Release date: | 2019-08-21 | Last modified: | 2019-10-02 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk. Mol.Cell, 75, 2019
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5KCJ
| Structure of the human GluN1/GluN2A LBD in complex with GNE6901 | Descriptor: | 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, GLUTAMIC ACID, ... | Authors: | Wallweber, H.J.A, Lupardus, P.J. | Deposit date: | 2016-06-06 | Release date: | 2016-07-13 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function. Neuron, 89, 2016
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5KCU
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, alpha-naphthyl OBHS-N derivative | Descriptor: | (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-07 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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6QCF
| Ovine respiratory complex I FRC open class 6 | Descriptor: | Acyl carrier protein, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | Authors: | Letts, J.A, Sazanov, L.A. | Deposit date: | 2018-12-27 | Release date: | 2019-08-21 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (6.5 Å) | Cite: | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk. Mol.Cell, 75, 2019
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3EAH
| Structure of inhibited human eNOS oxygenase domain | Descriptor: | (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-08-25 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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3E6O
| Structure of murine INOS oxygenase domain with inhibitor AR-C124355 | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE, Nitric oxide synthase, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stueh, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-08-15 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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5KCD
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl Substituted OBHS-N derivative | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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3ENE
| Complex of PI3K gamma with an inhibitor | Descriptor: | 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Apsel, B, Blair, J.A, Gonzalez, B.Z, Nazif, T.M, Feldman, M.E, Williams, R.L, Shokat, K.M, Knight, Z.A. | Deposit date: | 2008-09-25 | Release date: | 2008-10-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases Nat.Chem.Biol., 4, 2008
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