4UYN
 
 | | SAR156497 an exquisitely selective inhibitor of Aurora kinases | | Descriptor: | AURORA KINASE A, ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | | Authors: | Carry, J.C, Clerc, F, Minoux, H, Schio, L, Mauger, J, Nair, A, Parmantier, E, Lemoigne, R, Delorme, C, Nicolas, J.P, Krick, A, Abecassis, P.Y, Crocq-Stuerga, V, Pouzieux, S, Delarbre, L, Maignan, S, Bertrand, T, Bjergarde, K, Ma, N, Lachaud, S, Guizani, H, Lebel, R, Doerflinger, G, Monget, S, Perron, S, Gasse, F, Angouillant-Boniface, O, Filoche-Romme, B, Murer, M, Gontier, S, Prevost, C, Monteiro, M.L, Combeau, C. | | Deposit date: | 2014-09-02 | | Release date: | 2014-11-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Sar156497, an Exquisitely Selective Inhibitor of Aurora Kinases.
J.Med.Chem., 58, 2015
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6W1R
 | | RT XFEL structure of Photosystem II 150 microseconds after the second illumination at 2.23 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2020-03-04 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
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2BZA
 | | BOVINE PANCREAS BETA-TRYPSIN IN COMPLEX WITH BENZYLAMINE | | Descriptor: | BENZYLAMINE, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Ota, N, Stroupe, C, Ferreira-Da-Silva, J.M.S, Shah, S.S, Mares-Guia, M, Brunger, A.T. | | Deposit date: | 1999-03-16 | | Release date: | 1999-03-23 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Non-Boltzmann thermodynamic integration (NBTI) for macromolecular systems: relative free energy of binding of trypsin to benzamidine and benzylamine.
Proteins, 37, 1999
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6W1V
 | | RT XFEL structure of the two-flash state of Photosystem II (2F, S3-rich) at 2.09 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2020-03-04 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
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3VFV
 | | crystal structure of HLA B*3508 LPEP-P9Ala, peptide mutant P9-ala | | Descriptor: | Beta-2-microglobulin, LPEP peptide from EBV, P9A, ... | | Authors: | Liu, Y.C, Rossjohn, J, Gras, S. | | Deposit date: | 2012-01-10 | | Release date: | 2012-02-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The Energetic Basis Underpinning T-cell Receptor Recognition of a Super-bulged Peptide Bound to a Major Histocompatibility Complex Class I Molecule.
J.Biol.Chem., 287, 2012
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3VFW
 | | crystal structure of HLA B*3508 LPEP-P10Ala, peptide mutant P10-ala | | Descriptor: | Beta-2-microglobulin, LPEP peptide from EBV, P10A, ... | | Authors: | Liu, Y.C, Rossjohn, J, Gras, S. | | Deposit date: | 2012-01-10 | | Release date: | 2012-02-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Energetic Basis Underpinning T-cell Receptor Recognition of a Super-bulged Peptide Bound to a Major Histocompatibility Complex Class I Molecule.
J.Biol.Chem., 287, 2012
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3VFT
 | | crystal structure of HLA B*3508LPEP-P6Ala, peptide mutant P6-ala | | Descriptor: | Beta-2-microglobulin, LPEP peptide from EBV, P6A, ... | | Authors: | Liu, Y.C, Rossjohn, J, Gras, S. | | Deposit date: | 2012-01-10 | | Release date: | 2012-02-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.947 Å) | | Cite: | The Energetic Basis Underpinning T-cell Receptor Recognition of a Super-bulged Peptide Bound to a Major Histocompatibility Complex Class I Molecule.
J.Biol.Chem., 287, 2012
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8ZSP
 | | Cryo-EM structure of the LSD-bound hTAAR1-Gs complex | | Descriptor: | (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Jiang, K.X, Zheng, Y, Xu, F. | | Deposit date: | 2024-06-05 | | Release date: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | The versatile binding landscape of the TAAR1 pocket for LSD and other antipsychotic drug molecules.
Cell Rep, 43, 2024
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1NQN
 | | Structure of Avm-W110K (W110K mutant of avidin) | | Descriptor: | Avidin | | Authors: | Pazy, Y, Eisenberg-Domovich, Y, Laitinen, O.H, Kulomaa, M.S, Bayer, E.A, Wilchek, M, Livnah, O. | | Deposit date: | 2003-01-22 | | Release date: | 2003-07-15 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Dimer-Tetramer Transition between Solution and Crystalline States of Streptavidin and Avidin Mutants.
J.Bacteriol., 185, 2003
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3VFO
 | | crystal structure of HLA B*3508 LPEP157A, HLA mutant Ala157 | | Descriptor: | Beta-2-microglobulin, LPEP peptide from EBV, LPEPLPQGQLTAY, ... | | Authors: | Liu, Y.C, Rossjohn, J, Gras, S. | | Deposit date: | 2012-01-10 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Energetic Basis Underpinning T-cell Receptor Recognition of a Super-bulged Peptide Bound to a Major Histocompatibility Complex Class I Molecule.
J.Biol.Chem., 287, 2012
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5JX2
 | | Crystal structure of MglB-2 (Tp0684) from Treponema pallidum | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Brautigam, C.A, Deka, R.K, Norgard, M.V. | | Deposit date: | 2016-05-12 | | Release date: | 2016-08-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.0504 Å) | | Cite: | The Tp0684 (MglB-2) Lipoprotein of Treponema pallidum: A Glucose-Binding Protein with Divergent Topology.
Plos One, 11, 2016
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5JWJ
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5KS5
 | | Structure of the C-terminal Helical Repeat Domain of Elongation Factor 2 Kinase | | Descriptor: | Eukaryotic elongation factor 2 kinase | | Authors: | Piserchio, A, Will, N, Snyder, I, Ferguson, S.B, Giles, D.H, Dalby, K.N, Ghose, R. | | Deposit date: | 2016-07-07 | | Release date: | 2016-09-14 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of the C-Terminal Helical Repeat Domain of Eukaryotic Elongation Factor 2 Kinase.
Biochemistry, 55, 2016
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8T1B
 | | Cryo-EM structure of full-length human TRPV4 in apo state | | Descriptor: | (2R)-2-{[(4-O-hexopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-4-{[(25R)-5beta,14beta,17beta-spirostan-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, SODIUM ION, Transient receptor potential cation channel subfamily V member 4/Enhanced green fluorescent protein chimera, ... | | Authors: | Nadezhdin, K.D, Talyzina, I.A, Neuberger, A, Sobolevsky, A.I. | | Deposit date: | 2023-06-02 | | Release date: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure of human TRPV4 in complex with GTPase RhoA.
Nat Commun, 14, 2023
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8T1D
 | | Open-state cryo-EM structure of full-length human TRPV4 in complex with agonist 4a-PDD | | Descriptor: | (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-(decanoyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoate, Transient receptor potential cation channel subfamily V member 4/Enhanced green fluorescent protein chimera | | Authors: | Talyzina, I.A, Nadezhdin, K.D, Neuberger, A, Sobolevsky, A.I. | | Deposit date: | 2023-06-02 | | Release date: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Structure of human TRPV4 in complex with GTPase RhoA.
Nat Commun, 14, 2023
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8T1F
 | | Cryo-EM structure of full-length human TRPV4 in complex with antagonist HC-067047 | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide, Transient receptor potential cation channel subfamily V member 4/Enhanced green fluorescent protein chimera | | Authors: | Talyzina, I.A, Nadezhdin, K.D, Neuberger, A, Sobolevsky, A.I. | | Deposit date: | 2023-06-02 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.49 Å) | | Cite: | Structure of human TRPV4 in complex with GTPase RhoA.
Nat Commun, 14, 2023
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3BHD
 | | Crystal structure of human thiamine triphosphatase (THTPA) | | Descriptor: | CHLORIDE ION, CITRIC ACID, GLYCEROL, ... | | Authors: | Busam, R.D, Lehtio, L, Arrowsmith, C.H, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Hallberg, B.M, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Sundstrom, M, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Weigelt, J, Welin, M, Berglund, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-11-28 | | Release date: | 2007-12-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structure of Human Thiamine Triphosphatase.
To be Published
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8T1E
 | | Closed-state cryo-EM structure of full-length human TRPV4 in the presence of 4a-PDD | | Descriptor: | (2R)-2-{[(4-O-hexopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-4-{[(25R)-5beta,14beta,17beta-spirostan-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, SODIUM ION, Transient receptor potential cation channel subfamily V member 4,Enhanced green fluorescent protein, ... | | Authors: | Talyzina, I.A, Nadezhdin, K.D, Neuberger, A, Sobolevsky, A.I. | | Deposit date: | 2023-06-02 | | Release date: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (2.77 Å) | | Cite: | Structure of human TRPV4 in complex with GTPase RhoA.
Nat Commun, 14, 2023
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1EGO
 | | NMR STRUCTURE OF OXIDIZED ESCHERICHIA COLI GLUTAREDOXIN: COMPARISON WITH REDUCED E. COLI GLUTAREDOXIN AND FUNCTIONALLY RELATED PROTEINS | | Descriptor: | GLUTAREDOXIN | | Authors: | Xia, T.-H, Bushweller, J.H, Sodano, P, Billeter, M, Bjornberg, O, Holmgren, A, Wuthrich, K. | | Deposit date: | 1991-10-08 | | Release date: | 1993-10-31 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | NMR structure of oxidized Escherichia coli glutaredoxin: comparison with reduced E. coli glutaredoxin and functionally related proteins.
Protein Sci., 1, 1992
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6CFH
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1WTN
 | | The structure of HEW Lysozyme Orthorhombic Crystal Growth under a High Magnetic Field | | Descriptor: | CHLORIDE ION, Lysozyme C | | Authors: | Saijo, S, Yamada, Y, Sato, T, Tanaka, N, Matsui, T, Sazaki, G, Nakajima, K, Matsuura, Y. | | Deposit date: | 2004-11-25 | | Release date: | 2004-12-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Structural consequences of hen egg-white lysozyme orthorhombic crystal growth in a high magnetic field: validation of X-ray diffraction intensity, conformational energy searching and quantitative analysis of B factors and mosaicity.
Acta Crystallogr.,Sect.D, 61, 2005
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5WG1
 | | Kelch domain of human Keap1 bound to mutant Nrf2 EAGE peptide | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 EAGE mutant peptide, SULFATE ION | | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | | Deposit date: | 2017-07-13 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.021 Å) | | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
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4P7U
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1NK3
 | | VND/NK-2 HOMEODOMAIN/DNA COMPLEX, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | DNA (5'-D(*AP*CP*AP*GP*CP*CP*AP*CP*TP*TP*GP*AP*CP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*GP*TP*CP*AP*AP*GP*TP*GP*GP*CP*TP*GP*T)-3'), HOMEOBOX PROTEIN VND | | Authors: | Gruschus, J.M, Tsao, D.H.H, Wang, L.-H, Nirenberg, M, Ferretti, J.A. | | Deposit date: | 1998-05-06 | | Release date: | 1998-12-09 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Interactions of the vnd/NK-2 homeodomain with DNA by nuclear magnetic resonance spectroscopy: basis of binding specificity.
Biochemistry, 36, 1997
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1NK2
 | | VND/NK-2 HOMEODOMAIN/DNA COMPLEX, NMR, 20 STRUCTURES | | Descriptor: | DNA (5'-D(*AP*CP*AP*GP*CP*CP*AP*CP*TP*TP*GP*AP*CP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*GP*TP*CP*AP*AP*GP*TP*GP*GP*CP*TP*GP*T)-3'), HOMEOBOX PROTEIN VND | | Authors: | Gruschus, J.M, Tsao, D.H.H, Wang, L.-H, Nirenberg, M, Ferretti, J.A. | | Deposit date: | 1998-05-06 | | Release date: | 1999-02-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Interactions of the vnd/NK-2 homeodomain with DNA by nuclear magnetic resonance spectroscopy: basis of binding specificity.
Biochemistry, 36, 1997
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