1OWE
 
 | | Substituted 2-Naphthamidine inhibitors of urokinase | | Descriptor: | 6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE, SULFATE ION, Urokinase-type plasminogen activator | | Authors: | Wendt, M.D, Rockway, T.W, Geyer, A, McClellan, W, Weitzberg, M, Zhao, X, Mantei, R, Nienaber, V.L, Stewart, K, Klinghofer, V, Giranda, V.L. | | Deposit date: | 2003-03-28 | | Release date: | 2003-09-30 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification of Novel Binding Interactions in the Development of Potent, Selective 2-Naphthamidine Inhibitors of Urokinase. Synthesis, Structural Analysis, and SAR of N-Phenyl Amide 6-Substitution.
J.Med.Chem., 47, 2004
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8WY3
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 21 | | Descriptor: | Bromodomain-containing protein 4, ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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8WYG
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor 22 | | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 2 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.13 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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8WXY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23 | | Descriptor: | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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8WY7
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22 | | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 4 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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1XMI
 | | Crystal structure of human F508A NBD1 domain with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Lewis, H.A, Zhao, X, Wang, C, Sauder, J.M, Rooney, I, Noland, B.W, Lorimer, D, Kearins, M.C, Conners, K, Condon, B, Maloney, P.C, Guggino, W.B, Hunt, J.F, Emtage, S, Structural GenomiX | | Deposit date: | 2004-10-02 | | Release date: | 2004-11-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Impact of the delta-F508 Mutation in First Nucleotide-binding Domain of Human Cystic Fibrosis Transmembrane Conductance Regulator on Domain Folding and Structure
J.Biol.Chem., 280, 2005
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6W4R
 | | Structure of Tdp1 catalytic domain in complex with inhibitor XZ633p | | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino}benzene-1,2-dicarboxylic acid, ... | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | | Deposit date: | 2020-03-11 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.819 Å) | | Cite: | Tdp1 catalytic domain
To Be Published
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6W7J
 | | Structure of Tdp1 catalytic domain in complex with inhibitor XZ635p | | Descriptor: | 1,2-ETHANEDIOL, 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | | Deposit date: | 2020-03-19 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.489 Å) | | Cite: | Tdp1 catalytic domain
To Be Published
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5T7Q
 | | TIRAP phosphoinositide-binding motif | | Descriptor: | Toll/interleukin-1 receptor domain-containing adapter protein | | Authors: | Capelluto, D.G.S, Ellena, J.F, Armstrong, G, Zhao, X, Xiao, S. | | Deposit date: | 2016-09-05 | | Release date: | 2017-03-08 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Membrane targeting of TIRAP is negatively regulated by phosphorylation in its phosphoinositide-binding motif.
Sci Rep, 7, 2017
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6DIM
 | | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT1982 from cocktail soak | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxyquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-23 | | Release date: | 2019-05-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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6DJD
 | | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT1982 (single soak) | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxyquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.777 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 2019
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6DHU
 | | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT0911 from cocktail soak | | Descriptor: | 1,2-ETHANEDIOL, Tyrosyl-DNA phosphodiesterase 1, benzene-1,2,4-tricarboxylic acid | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-21 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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6DIE
 | | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment benzene-1,2,4-tricarboxylic acid from single soak | | Descriptor: | 1,2-ETHANEDIOL, Tdp1 catalytic domain (residues 149-609), benzene-1,2,4-tricarboxylic acid | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-23 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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6DJF
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ502 | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxyquinoline-3,8-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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6DJE
 | | Crystal structure of Tdp1 catalytic domain in complex with Sigma Aldrich compound CDS010292 | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.705 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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6DJH
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ515 | | Descriptor: | 1,2-ETHANEDIOL, 8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.918 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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6DJI
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ522 | | Descriptor: | 1,2-ETHANEDIOL, 3-hydroxybenzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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5XZ3
 | | The X-ray structure of Apis mellifera PGRP-SA | | Descriptor: | Peptidoglycan-recognition protein, SULFATE ION | | Authors: | Liu, Y.J, Huang, J.X, Zhao, X.M, An, J.D. | | Deposit date: | 2017-07-11 | | Release date: | 2018-07-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystal structure of peptidoglycan recognition protein SA in Apis mellifera (Hymenoptera: Apidae).
Protein Sci., 27, 2018
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3HTK
 | | Crystal structure of Mms21 and Smc5 complex | | Descriptor: | E3 SUMO-protein ligase MMS21, Structural maintenance of chromosomes protein 5, ZINC ION | | Authors: | Duan, X, Sarangi, P, Liu, X, Rangi, G.K, Zhao, X, Ye, H. | | Deposit date: | 2009-06-11 | | Release date: | 2009-10-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structural and functional insights into the roles of the Mms21 subunit of the Smc5/6 complex.
Mol.Cell, 35, 2009
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1XKE
 | | Solution structure of the second Ran-binding domain from human RanBP2 | | Descriptor: | Ran-binding protein 2 | | Authors: | Geyer, J.P, Doeker, R, Kremer, W, Zhao, X, Kuhlmann, J, Kalbitzer, H.R. | | Deposit date: | 2004-09-28 | | Release date: | 2005-04-19 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the Ran-binding domain 2 of RanBP2 and its interaction with the C terminus of Ran.
J.Mol.Biol., 348, 2005
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5XZ4
 | | The X-tay structure of Bumblebee PGRP-SA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bumblebee peptidoglycan recognition protein SA, SULFATE ION | | Authors: | Liu, Y.J, Huang, J.X, Zhao, X.M, An, J.D. | | Deposit date: | 2017-07-11 | | Release date: | 2018-09-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Structural Insights into the Preferential Binding of PGRP-SAs from Bumblebees and Honeybees to Dap-Type Peptidoglycans Rather than Lys-Type Peptidoglycans.
J Immunol., 202, 2019
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2ICV
 | | Kinetic and Crystallographic Studies of a Redesigned Manganese-Binding Site in Cytochrome c Peroxidase | | Descriptor: | COBALT (II) ION, Cytochrome c peroxidase, mitochondrial, ... | | Authors: | Pfister, T, Mirarefi, A.Y, Gengenbach, A.J, Zhao, X, Conaster, C.D.N, Gao, Y.G, Robinson, H, Zukoski, C.F, Wang, A.H.J, Lu, Y. | | Deposit date: | 2006-09-13 | | Release date: | 2007-08-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Kinetic and crystallographic studies of a redesigned manganese-binding site in cytochrome c peroxidase
J.Biol.Inorg.Chem., 12, 2007
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2IA8
 | | Kinetic and Crystallographic Studies of a Redesigned Manganese-Binding Site in Cytochrome c Peroxidase | | Descriptor: | Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Pfister, T, Mirarefi, A.Y, Gengenbach, A.J, Zhao, X, Conaster, C.D.N, Gao, Y.G, Robinson, H, Zukoski, C.F, Wang, A.H.J, Lu, Y. | | Deposit date: | 2006-09-07 | | Release date: | 2007-08-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Kinetic and crystallographic studies of a redesigned manganese-binding site in cytochrome c peroxidase
J.Biol.Inorg.Chem., 12, 2007
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3JTY
 | | Crystal structure of a BenF-like porin from Pseudomonas fluorescens Pf-5 | | Descriptor: | BenF-like porin, LAURYL DIMETHYLAMINE-N-OXIDE | | Authors: | Sampathkumar, P, Lu, F, Zhao, X, Wasserman, S, Iuzuka, M, Bain, K, Rutter, M, Gheyi, T, Atwell, S, Luz, J, Gilmore, J, Sauder, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2009-09-14 | | Release date: | 2009-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structure of a putative BenF-like porin from Pseudomonas fluorescens Pf-5 at 2.6 A resolution.
Proteins, 78, 2010
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1XMJ
 | | Crystal structure of human deltaF508 human NBD1 domain with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Lewis, H.A, Zhao, X, Wang, C, Sauder, J.M, Rooney, I, Noland, B.W, Lorimer, D, Kearins, M.C, Conners, K, Condon, B, Maloney, P.C, Guggino, W.B, Hunt, J.F, Emtage, S, Structural GenomiX | | Deposit date: | 2004-10-02 | | Release date: | 2004-11-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Impact of the delta-F508 Mutation in First Nucleotide-binding Domain of Human Cystic Fibrosis Transmembrane Conductance Regulator on Domain Folding and Structure
J.Biol.Chem., 280, 2005
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