1R51
 
 | | URATE OXIDASE FROM ASPERGILLUS FLAVUS COMPLEXED WITH ITS INHIBITOR 8-AZAXANTHIN | | Descriptor: | 8-AZAXANTHINE, CYSTEINE, Uricase | | Authors: | Prange, T, Retailleau, P, Colloc'h, N. | | Deposit date: | 2003-10-09 | | Release date: | 2004-03-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Complexed and ligand-free high-resolution structures of urate oxidase (Uox) from Aspergillus flavus: a reassignment of the active-site binding mode.
Acta Crystallogr.,Sect.D, 60, 2004
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6I2M
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2MVV
 | | Solution Structure of the 5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor | | Descriptor: | Actinorhodin polyketide synthase acyl carrier protein, N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide | | Authors: | Dong, X, Bailey, C, Williams, C, Crosby, J, Simpson, T.J, Willis, C.L, Crump, M.P. | | Deposit date: | 2014-10-15 | | Release date: | 2015-10-21 | | Method: | SOLUTION NMR | | Cite: | ACP-ligand recognition: Selection of derivatized aromatic biosynthetic intermediates
To be Published
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2N0U
 | | Mdmx-057 | | Descriptor: | 4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile, Protein Mdm4 | | Authors: | Grace, C.R, Kriwacki, R.W. | | Deposit date: | 2015-03-17 | | Release date: | 2016-01-27 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Monitoring Ligand-Induced Protein Ordering in Drug Discovery.
J.Mol.Biol., 428, 2016
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4O9S
 | | Crystal structure of Retinol-Binding Protein 4 (RBP4)in complex with a non-retinoid ligand | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone, CHLORIDE ION, ... | | Authors: | Wang, Z, Johnstone, S, Walker, N.P. | | Deposit date: | 2014-01-02 | | Release date: | 2014-07-02 | | Last modified: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4.
Bioorg.Med.Chem.Lett., 24, 2014
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2B4L
 | | Crystal structure of the binding protein OpuAC in complex with glycine betaine | | Descriptor: | 1,2-ETHANEDIOL, Glycine betaine-binding protein, TRIMETHYL GLYCINE | | Authors: | Horn, C, Sohn-Boesser, L, Breed, J, Welte, W, Schmitt, L, Bremer, E. | | Deposit date: | 2005-09-26 | | Release date: | 2006-03-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular Determinants for Substrate Specificity of the Ligand-binding Protein OpuAC from Bacillus subtilis for the Compatible Solutes Glycine Betaine and Proline Betaine.
J.Mol.Biol., 357, 2006
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4K71
 | | Crystal structure of a high affinity Human Serum Albumin variant bound to the Neonatal Fc Receptor | | Descriptor: | Beta-2-microglobulin, IgG receptor FcRn large subunit p51, SULFATE ION, ... | | Authors: | Schmidt, M.M, Townson, S.A, Andreucci, A, Dombrowski, C, Erbe, D.V, King, B, Kovalchin, J.T, Masci, A, Murillo, A, Schirmer, E.B, Furfine, E.S, Barnes, T.M. | | Deposit date: | 2013-04-16 | | Release date: | 2013-10-23 | | Last modified: | 2014-02-05 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of an HSA/FcRn complex reveals recycling by competitive mimicry of HSA ligands at a pH-dependent hydrophobic interface.
Structure, 21, 2013
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3UA1
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1R56
 | | UNCOMPLEXED URATE OXIDASE FROM ASPERGILLUS FLAVUS | | Descriptor: | DI(HYDROXYETHYL)ETHER, Uricase | | Authors: | Retailleau, P, Colloc'h, N, Prange, T. | | Deposit date: | 2003-10-09 | | Release date: | 2004-03-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Complexed and ligand-free high-resolution structures of urate oxidase (Uox) from Aspergillus flavus: a reassignment of the active-site binding mode.
Acta Crystallogr.,Sect.D, 60, 2004
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4B6J
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6H4P
 | | Crystal structure of human KDM4A in complex with compound 16a | | Descriptor: | 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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6H4Y
 | | Crystal structure of human KDM4A in complex with compound 17e | | Descriptor: | 8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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7CR4
 | | human KCNQ2-CaM in complex with ztz240 | | Descriptor: | Calmodulin-3, N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide, Potassium voltage-gated channel subfamily KQT member 2 | | Authors: | Li, X, Lv, D, Wang, J, Ye, S, Guo, J. | | Deposit date: | 2020-08-12 | | Release date: | 2020-09-16 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Molecular basis for ligand activation of the human KCNQ2 channel.
Cell Res., 31, 2021
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7CR1
 | | human KCNQ2 in complex with ztz240 | | Descriptor: | N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide, Potassium voltage-gated channel subfamily KQT member 2 | | Authors: | Li, X, Lv, D, Wang, J, Ye, S, Guo, J. | | Deposit date: | 2020-08-12 | | Release date: | 2020-09-16 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Molecular basis for ligand activation of the human KCNQ2 channel.
Cell Res., 31, 2021
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4PSQ
 | | Crystal Structure of Retinol-Binding Protein 4 (RBP4) in complex with a non-retinoid ligand | | Descriptor: | (1-benzyl-1H-imidazol-4-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone, 1,2-ETHANEDIOL, PHOSPHATE ION, ... | | Authors: | Wang, Z, Johnstone, S, Walker, N. | | Deposit date: | 2014-03-07 | | Release date: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4.
Bioorg.Med.Chem.Lett., 24, 2014
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4HBN
 | | Crystal structure of the human HCN4 channel C-terminus carrying the S672R mutation | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, PHOSPHATE ION, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 | | Authors: | Xu, X, Marni, F, Wu, X, Su, Z, Musayev, F, Shrestha, S, Xie, C, Gao, W, Liu, Q, Zhou, L. | | Deposit date: | 2012-09-28 | | Release date: | 2013-01-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Local and Global Interpretations of a Disease-Causing Mutation near the Ligand Entry Path in Hyperpolarization-Activated cAMP-Gated Channel.
Structure, 20, 2012
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6H4R
 | | Crystal structure of human KDM4A in complex with compound 17f | | Descriptor: | 8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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6H4O
 | | Crystal structure of human KDM4A in complex with compound 18a | | Descriptor: | 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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1JDO
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1JDJ
 | | CRYSTAL STRUCTURE OF LEISHMANIA MEXICANA GLYCEROL-3-PHOSPHATE DEHYDROGENASE IN COMPLEX WITH 2-FLUORO-6-CHLOROPURINE | | Descriptor: | 6-CHLORO-2-FLUOROPURINE, GLYCEROL-3-PHOSPHATE DEHYDROGENASE, PENTADECANE | | Authors: | Suresh, S, Wisedchaisri, G, Kennedy, K.J, Verlinde, C.L.M.J, Gelb, M.H, Hol, W.G.J. | | Deposit date: | 2001-06-14 | | Release date: | 2002-06-14 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Anomalous differences of light elements in determining precise binding modes of ligands to glycerol-3-phosphate dehydrogenase.
Chem.Biol., 9, 2002
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6H4V
 | | Crystal structure of human KDM4A in complex with compound 34g | | Descriptor: | 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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4CAK
 | | Three-dimensional reconstruction of intact human integrin alphaIIbbeta3 in a phospholipid bilayer nanodisc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Integrin alpha-IIb, ... | | Authors: | Choi, W.S, Rice, W.J, Stokes, D.L, Coller, B.S. | | Deposit date: | 2013-10-08 | | Release date: | 2013-10-30 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (20.5 Å) | | Cite: | Three-Dimensional Reconstruction of Intact Human Integrin Alphaiibbeta3; New Implications for Activation-Dependent Ligand Binding.
Blood, 122, 2013
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4BSJ
 | | Crystal structure of VEGFR-3 extracellular domains D4-5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 3 | | Authors: | Leppanen, V.-M, Tvorogov, D, Kisko, K, Prota, A.E, Jeltsch, M, Anisimov, A, Markovic-Mueller, S, Stuttfeld, E, Goldie, K.N, Ballmer-Hofer, K, Alitalo, K. | | Deposit date: | 2013-06-10 | | Release date: | 2013-07-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and Mechanistic Insights Into Vegfr-3 Ligand Binding and Activation
Proc.Natl.Acad.Sci.USA, 110, 2013
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2B4M
 | | Crystal structure of the binding protein OpuAC in complex with proline betaine | | Descriptor: | 1,1-DIMETHYL-PROLINIUM, Glycine betaine-binding protein | | Authors: | Horn, C, Sohn-Boesser, L, Breed, J, Welte, W, Schmitt, L, Bremer, E. | | Deposit date: | 2005-09-26 | | Release date: | 2006-03-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular Determinants for Substrate Specificity of the Ligand-binding Protein OpuAC from Bacillus subtilis for the Compatible Solutes Glycine Betaine and Proline Betaine.
J.Mol.Biol., 357, 2006
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7CR0
 | | human KCNQ2 in apo state | | Descriptor: | Potassium voltage-gated channel subfamily KQT member 2 | | Authors: | Li, X, Lv, D, Wang, J, Ye, S, Guo, J. | | Deposit date: | 2020-08-12 | | Release date: | 2020-09-16 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Molecular basis for ligand activation of the human KCNQ2 channel.
Cell Res., 31, 2021
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