6UFX
 
 | | WD repeat-containing protein 5 complexed with N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide (compound 13) | | Descriptor: | N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide, WD repeat-containing protein 5 | | Authors: | Rietz, T.A, Fesik, S.W, Zhao, B. | | Deposit date: | 2019-09-25 | | Release date: | 2020-01-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.015 Å) | | Cite: | Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core.
J.Med.Chem., 63, 2020
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4X1Q
 | | The crystal structure of mupain-1 in complex with murinised human uPA at pH7.4 | | Descriptor: | Urokinase-type plasminogen activator, mupain-1 | | Authors: | Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. | | Deposit date: | 2014-11-25 | | Release date: | 2015-03-25 | | Last modified: | 2015-11-04 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility.
Plos One, 9, 2014
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6O8C
 | | Crystal structure of STING CTT in complex with TBK1 | | Descriptor: | N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, Serine/threonine-protein kinase TBK1, Stimulator of interferon genes protein | | Authors: | Li, P, Zhao, B, Du, F. | | Deposit date: | 2019-03-09 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | A conserved PLPLRT/SD motif of STING mediates the recruitment and activation of TBK1.
Nature, 569, 2019
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6O8B
 | | Crystal structure of STING CTD in complex with TBK1 | | Descriptor: | N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, Serine/threonine-protein kinase TBK1, Stimulator of interferon genes protein | | Authors: | Li, P, Zhao, B, Du, F. | | Deposit date: | 2019-03-09 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | A conserved PLPLRT/SD motif of STING mediates the recruitment and activation of TBK1.
Nature, 569, 2019
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4X1S
 | | The crystal structure of mupain-1-16-D9A in complex with murinised human uPA at pH7.4 | | Descriptor: | Urokinase-type plasminogen activator, mupain-1-16, piperidine-1-carboximidamide | | Authors: | Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. | | Deposit date: | 2014-11-25 | | Release date: | 2015-10-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility.
Plos One, 9, 2014
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4X1R
 | | The crystal structure of mupain-1-12 in complex with murinised human uPA at pH7.4 | | Descriptor: | 1-phenylguanidine, Urokinase-type plasminogen activator, mupain-1-12 | | Authors: | Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. | | Deposit date: | 2014-11-25 | | Release date: | 2015-03-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility.
Plos One, 9, 2014
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6V42
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3I9N
 | | Crystal structure of human CD38 complexed with an analog ribo-2'F-ADP ribose | | Descriptor: | ADP-ribosyl cyclase 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Authors: | Liu, Q, Graeff, R, Kriksunov, I.A, Jiang, H, Zhang, B, Oppenheimer, N, Lin, H, Potter, B.V.L, Lee, H.C, Hao, Q. | | Deposit date: | 2009-07-12 | | Release date: | 2009-07-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase
J.Biol.Chem., 284, 2009
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3I9K
 | | Crystal structure of ADP ribosyl cyclase complexed with substrate NAD | | Descriptor: | ADP-ribosyl cyclase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Liu, Q, Graeff, R, Kriksunov, I.A, Jiang, H, Zhang, B, Oppenheimer, N, Lin, H, Potter, B.V.L, Lee, H.C, Hao, Q. | | Deposit date: | 2009-07-12 | | Release date: | 2009-07-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase
J.Biol.Chem., 284, 2009
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6V43
 | | Crystal structure of the flavin oxygenase with cofactor and substrate bound involved in folate catabolism | | Descriptor: | FAD/FMN-containing dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, pteridine-2,4(1H,3H)-dione | | Authors: | Begley, T.P, Adak, S, Zhao, B, Li, P. | | Deposit date: | 2019-11-27 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | A novel flavoenzyme catalyzed Baeyer-Villiger type rearrangement in bacterial folic acid catabolic pathway
To Be Published
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3I9M
 | | Crystal structure of human CD38 complexed with an analog ara-2'F-ADPR | | Descriptor: | ADP-ribosyl cyclase 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Authors: | Liu, Q, Graeff, R, Kriksunov, I.A, Jiang, H, Zhang, B, Oppenheimer, N, Lin, H, Potter, B.V.L, Lee, H.C, Hao, Q. | | Deposit date: | 2009-07-12 | | Release date: | 2009-07-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase
J.Biol.Chem., 284, 2009
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3I9L
 | | Crystal structure of ADP ribosyl cyclase complexed with N1-cIDPR | | Descriptor: | ADP-ribosyl cyclase, N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE | | Authors: | Liu, Q, Graeff, R, Kriksunov, I.A, Jiang, H, Zhang, B, Oppenheimer, N, Lin, H, Potter, B.V.L, Lee, H.C, Hao, Q. | | Deposit date: | 2009-07-12 | | Release date: | 2009-07-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase
J.Biol.Chem., 284, 2009
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3I9J
 | | Crystal structure of ADP ribosyl cyclase complexed with a substrate analog and a product nicotinamide | | Descriptor: | ADP-ribosyl cyclase, NICOTINAMIDE, Nicotinamide 2-fluoro-adenine dinucleotide, ... | | Authors: | Liu, Q, Graeff, R, Kriksunov, I.A, Jiang, H, Zhang, B, Oppenheimer, N, Lin, H, Potter, B.V.L, Lee, H.C, Hao, Q. | | Deposit date: | 2009-07-12 | | Release date: | 2009-07-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase
J.Biol.Chem., 284, 2009
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4Z8Q
 | | CRYSTAL STRUCTURE OF AvrRxo1-ORF1:AvrRxo1-ORF2 COMPLEX, SELENOMETHIONINE SUBSTITUTED. | | Descriptor: | AvrRxo1-ORF1, AvrRxo1-ORF2, PHOSPHATE ION | | Authors: | Han, Q, Zhou, C, Wu, S, Liu, Y, Yang, Z, Miao, J, Triplett, L, Cheng, Q, Tokuhisa, J, Deblais, L, Robinson, H, Leach, J.E, Li, J, Zhao, B. | | Deposit date: | 2015-04-09 | | Release date: | 2015-09-23 | | Last modified: | 2022-03-16 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal Structure of Xanthomonas AvrRxo1-ORF1, a Type III Effector with a Polynucleotide Kinase Domain, and Its Interactor AvrRxo1-ORF2.
Structure, 23, 2015
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5HEX
 | | Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine | | Descriptor: | 2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucopyranos e, Hexokinase-2 | | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | | Deposit date: | 2016-01-06 | | Release date: | 2016-03-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.734 Å) | | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5HG1
 | | Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine | | Descriptor: | 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose, 6-O-phosphono-beta-D-glucopyranose, CITRATE ANION, ... | | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | | Deposit date: | 2016-01-07 | | Release date: | 2016-03-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5W4Y
 | | Crystal Structure of Riboflavin Lyase (RcaE) with cofactor FMN | | Descriptor: | FLAVIN MONONUCLEOTIDE, Riboflavin Lyase | | Authors: | Bhandari, D.M, Chakrabarty, Y, Zhao, B, Wood, J, Li, P, Begley, T.P. | | Deposit date: | 2017-06-13 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Cannibalism Among the Flavins: a Novel C-N Bond Cleavage in Riboflavin Catabolism Mediated by Flavin-Generated Superoxide Radical
To be Published
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5W4Z
 | | Crystal Structure of Riboflavin Lyase (RcaE) with modified FMN and substrate Riboflavin | | Descriptor: | 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-3-O-phosphono-D-ribitol, RIBOFLAVIN, Riboflavin Lyase | | Authors: | Bhandari, D.M, Chakrabarty, Y, Zhao, B, Wood, J, Li, P, Begley, T.P. | | Deposit date: | 2017-06-13 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Cannibalism Among the Flavins: a Novel C-N Bond Cleavage in Riboflavin Catabolism Mediated by Flavin-Generated Superoxide Radical
To be Published
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5W48
 | | Crystal Structure of Riboflavin Lyase (RcaE) | | Descriptor: | Riboflavin Lyase, SULFATE ION | | Authors: | Bhandari, D.M, Chakrabarty, Y, Zhao, B, Wood, J, Li, P, Begley, T.P. | | Deposit date: | 2017-06-09 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Cannibalism Among the Flavins: a Novel C-N Bond Cleavage in Riboflavin Catabolism Mediated by Flavin-Generated Superoxide Radical
To be Published
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7JFL
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4Z8T
 | | CRYSTAL STRUCTURE OF AvrRxo1-ORF1:AvrRxo1-ORF2 WITH SULPHATE IONS | | Descriptor: | ACETATE ION, AvrRxo1-ORF1, AvrRxo1-ORF2, ... | | Authors: | Han, Q, Zhou, C, Wu, S, Liu, Y, Yang, Z, Miao, J, Triplett, L, Cheng, Q, Tokuhisa, J, Deblais, L, Robinson, H, Leach, J.E, Li, J, Zhao, B. | | Deposit date: | 2015-04-09 | | Release date: | 2015-09-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal Structure of Xanthomonas AvrRxo1-ORF1, a Type III Effector with a Polynucleotide Kinase Domain, and Its Interactor AvrRxo1-ORF2.
Structure, 23, 2015
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4Z8V
 | | CRYSTAL STRUCTURE OF AVRRXO1-ORF1:-ORF2 COMPLEX, NATIVE. | | Descriptor: | AvrRxo1-ORF1, AvrRxo1-ORF2, PHOSPHATE ION | | Authors: | Han, Q, Zhou, C, Wu, S, Liu, Y, Yang, Z, Miao, J, Triplett, L, Cheng, Q, Tokuhisa, J, Deblais, L, Robinson, H, Leach, J.E, Li, J, Zhao, B. | | Deposit date: | 2015-04-09 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Xanthomonas AvrRxo1-ORF1, a Type III Effector with a Polynucleotide Kinase Domain, and Its Interactor AvrRxo1-ORF2.
Structure, 23, 2015
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5FFO
 | | Integrin alpha V beta 6 in complex with pro-TGF-beta | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Dong, X, Zhao, B, Springer, T.A. | | Deposit date: | 2015-12-18 | | Release date: | 2017-01-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.49 Å) | | Cite: | Force interacts with macromolecular structure in activation of TGF-beta.
Nature, 542, 2017
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5HFU
 | | Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine | | Descriptor: | Hexokinase-2, ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide | | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | | Deposit date: | 2016-01-07 | | Release date: | 2016-03-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.923 Å) | | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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4Z8U
 | | CRYSTAL STRUCTURE OF AvrRxo1-ORF1:-ORF2 WITH ATP | | Descriptor: | ACETATE ION, AvrRxo1-ORF1, AvrRxo1-ORF2, ... | | Authors: | Han, Q, Zhou, C, Wu, S, Liu, Y, Yang, Z, Miao, J, Triplett, L, Cheng, Q, Tokuhisa, J, Deblais, L, Robinson, H, Leach, J.E, Li, J, Zhao, B. | | Deposit date: | 2015-04-09 | | Release date: | 2015-09-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of Xanthomonas AvrRxo1-ORF1, a Type III Effector with a Polynucleotide Kinase Domain, and Its Interactor AvrRxo1-ORF2.
Structure, 23, 2015
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