8UTE
| Structure of SARS-Cov2 3CLPro in complex with Compound 27 | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-31 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
|
|
4QG4
| Crystal structure of the tetrameric GTP/dATP/ATP-bound SAMHD1 (H210A) mutant catalytic core | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Koharudin, L.M.I, Wu, Y, DeLucia, M, Mehrens, J, Gronenborn, A.M, Ahn, J. | Deposit date: | 2014-05-22 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis of Allosteric Activation of Sterile alpha Motif and Histidine-Aspartate Domain-containing Protein 1 (SAMHD1) by Nucleoside Triphosphates. J.Biol.Chem., 289, 2014
|
|
8UPV
| Structure of SARS-Cov2 3CLPro in complex with Compound 33 | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
|
|
5XA6
| |
6BD4
| Crystal structure of human apo-Frizzled4 receptor | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Frizzled-4/Rubredoxin chimeric protein, OLEIC ACID, ... | Authors: | Yang, S, Wu, Y, Pu, M, Chen, Y, Dong, S, Guo, Y, Han, G.Y, Stevens, R.C, Zhao, S, Xu, F. | Deposit date: | 2017-10-21 | Release date: | 2018-08-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of the Frizzled 4 receptor in a ligand-free state. Nature, 560, 2018
|
|
4Z8L
| Crystal structure of DCAF1/SIV-MND VPX/MND SAMHD1 NTD ternary complex | Descriptor: | Protein VPRBP, SAM domain and HD domain-containing protein, Vpx protein, ... | Authors: | Koharudin, L.M, Wu, Y, Calero, G, Ahn, J, Gronenborn, A.M. | Deposit date: | 2015-04-09 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural Basis of Clade-specific Engagement of SAMHD1 (Sterile alpha Motif and Histidine/Aspartate-containing Protein 1) Restriction Factors by Lentiviral Viral Protein X (Vpx) Virulence Factors. J.Biol.Chem., 290, 2015
|
|
2M01
| Solution structure of Kunitz-type neurotoxin LmKKT-1a from scorpion venom | Descriptor: | Protease inhibitor LmKTT-1a | Authors: | Luo, F, Jiang, L, Liu, M, Chen, Z, Wu, Y. | Deposit date: | 2012-10-15 | Release date: | 2013-11-13 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Genomic and structural characterization of Kunitz-type peptide LmKTT-1a highlights diversity and evolution of scorpion potassium channel toxins. Plos One, 8, 2013
|
|
5TGY
| NMR structure of holo-PS1 | Descriptor: | PS1, [5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc | Authors: | Polizzi, N.F, Wu, Y. | Deposit date: | 2016-09-28 | Release date: | 2017-08-09 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | De novo design of a hyperstable non-natural protein-ligand complex with sub- angstrom accuracy. Nat Chem, 9, 2017
|
|
5TGW
| NMR structure of apo-PS1 | Descriptor: | PS1 | Authors: | Polizzi, N.F, Wu, Y. | Deposit date: | 2016-09-28 | Release date: | 2017-08-09 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | De novo design of a hyperstable non-natural protein-ligand complex with sub- angstrom accuracy. Nat Chem, 9, 2017
|
|
3QZ7
| T-3 ternary complex of Dpo4 | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, 5'-D(*GP*GP*CP*AP*CP*TP*GP*AP*TP*CP*GP*GP*G)-3', 5'-D(*TP*TP*AP*CP*GP*CP*CP*TP*CP*GP*AP*TP*CP*AP*GP*TP*GP*CP*C)-3', ... | Authors: | Pata, J.D, Wu, Y, Wilson, R.C. | Deposit date: | 2011-03-04 | Release date: | 2011-04-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.998 Å) | Cite: | The y-family DNA polymerase dpo4 uses a template slippage mechanism to create single-base deletions. J.Bacteriol., 193, 2011
|
|
3QZ8
| TT-4 ternary complex of Dpo4 | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, 5'-D(*GP*GP*CP*AP*CP*TP*GP*AP*TP*CP*AP*GP*G)-3', 5'-D(*TP*TP*AP*CP*GP*CP*CP*TP*TP*GP*AP*TP*CP*AP*GP*TP*GP*CP*C)-3', ... | Authors: | Pata, J.D, Wu, Y, Wilson, R.C. | Deposit date: | 2011-03-04 | Release date: | 2011-04-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.999 Å) | Cite: | The y-family DNA polymerase dpo4 uses a template slippage mechanism to create single-base deletions. J.Bacteriol., 193, 2011
|
|
2MUZ
| ssNMR structure of a designed rocker protein | Descriptor: | designed rocker protein | Authors: | Wang, T, Joh, N, Wu, Y, DeGrado, W.F, Hong, M. | Deposit date: | 2014-09-18 | Release date: | 2014-12-24 | Last modified: | 2015-01-14 | Method: | SOLUTION NMR | Cite: | De novo design of a transmembrane Zn2+-transporting four-helix bundle. Science, 346, 2014
|
|
2NQ1
| Solution Structures of a DNA Dodecamer Duplex | Descriptor: | 5'-D(*CP*CP*TP*CP*AP*GP*GP*CP*CP*TP*CP*C)-3', 5'-D(*GP*GP*AP*GP*GP*CP*CP*TP*GP*AP*GP*G)-3' | Authors: | Bhattacharyya, D, Wu, Y, Chaney, S, Campbell, S. | Deposit date: | 2006-10-30 | Release date: | 2007-06-12 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution Structures of a DNA Dodecamer Duplex with and without a Cisplatin 1,2-d(GG) Intrastrand Cross-Link: Comparison with the Same DNA Duplex Containing an Oxaliplatin 1,2-d(GG) Intrastrand Cross-Link Biochemistry, 46, 2007
|
|
2NQ4
| Solution Structures of a DNA Dodecamer Duplex | Descriptor: | 5'-D(*CP*CP*TP*CP*AP*GP*GP*CP*CP*TP*CP*C)-3', 5'-D(*GP*GP*AP*GP*GP*CP*CP*TP*GP*AP*GP*G)-3' | Authors: | Bhattacharyya, D, Wu, Y, Chaney, S, Campbell, S. | Deposit date: | 2006-10-30 | Release date: | 2007-06-12 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution Structures of a DNA Dodecamer Duplex with and without a Cisplatin 1,2-d(GG) Intrastrand Cross-Link: Comparison with the Same DNA Duplex Containing an Oxaliplatin 1,2-d(GG) Intrastrand Cross-Link Biochemistry, 46, 2007
|
|
7CWG
| Crystal structure of PDE8A catalytic domain in complex with 3a | Descriptor: | 9-[(1~{S})-1-[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]ethyl]-2-chloranyl-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | Authors: | Huang, Y, Wu, X.-N, Zhou, Q, Wu, Y, Luo, H.-B. | Deposit date: | 2020-08-28 | Release date: | 2021-09-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors. J.Med.Chem., 63, 2020
|
|
7CWA
| Crystal structure of PDE8A catalytic domain in complex with clofarabine | Descriptor: | 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H-PURIN-6-AMINE, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | Authors: | Huang, Y, Wu, X.-N, Zhou, Q, Wu, Y, Luo, H.-B. | Deposit date: | 2020-08-27 | Release date: | 2021-09-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors. J.Med.Chem., 63, 2020
|
|
7CWF
| Crystal structure of PDE8A catalytic domain in complex with 2c | Descriptor: | 9-[[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]methyl]-2-chloranyl-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | Authors: | Huang, Y, Wu, X.-N, Zhou, Q, Wu, Y, Luo, H.-B. | Deposit date: | 2020-08-28 | Release date: | 2021-09-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors. J.Med.Chem., 63, 2020
|
|
5V56
| 2.9A XFEL structure of the multi-domain human smoothened receptor (with E194M mutation) in complex with TC114 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN MONONUCLEOTIDE, N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide, ... | Authors: | Zhang, X, Zhao, F, Wu, Y, Yang, J, Han, G.W, Zhao, S, Ishchenko, A, Ye, L, Lin, X, Ding, K, Dharmarajan, V, Griffin, P.R, Gati, C, Nelson, G, Hunter, M.S, Hanson, M.A, Cherezov, V, Stevens, R.C, Tan, W, Tao, H, Xu, F. | Deposit date: | 2017-03-13 | Release date: | 2017-05-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand. Nat Commun, 8, 2017
|
|
5V57
| 3.0A SYN structure of the multi-domain human smoothened receptor in complex with TC114 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, FLAVIN MONONUCLEOTIDE, N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide, ... | Authors: | Zhang, X, Zhao, F, Wu, Y, Yang, J, Han, G.W, Zhao, S, Ishchenko, A, Ye, L, Lin, X, Ding, K, Dharmarajan, V, Griffin, P.R, Gati, C, Nelson, G, Hunter, M.S, Hanson, M.A, Cherezov, V, Stevens, R.C, Tan, W, Tao, H, Xu, F. | Deposit date: | 2017-03-13 | Release date: | 2017-05-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand. Nat Commun, 8, 2017
|
|
2QLD
| human Hsp40 Hdj1 | Descriptor: | DnaJ homolog subfamily B member 1 | Authors: | Hu, J, Wu, Y, Li, J, Fu, Z, Sha, B. | Deposit date: | 2007-07-12 | Release date: | 2008-07-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The crystal structure of the putative peptide-binding fragment from the human Hsp40 protein Hdj1. Bmc Struct.Biol., 8, 2008
|
|
4HNM
| Crystal structure of human catenin-beta-like 1 56 kDa fragment | Descriptor: | Beta-catenin-like protein 1 | Authors: | Du, Z, Huang, X, Wang, G, Wu, Y. | Deposit date: | 2012-10-19 | Release date: | 2013-07-31 | Last modified: | 2013-08-21 | Method: | X-RAY DIFFRACTION (2.9001 Å) | Cite: | The structure of full-length human CTNNBL1 reveals a distinct member of the armadillo-repeat protein family. Acta Crystallogr.,Sect.D, 69, 2013
|
|
2KI8
| Solution NMR structure of tungsten formylmethanofuran dehydrogenase subunit D from Archaeoglobus fulgidus, Northeast Structural Genomics Consortium target AtT7 | Descriptor: | Tungsten formylmethanofuran dehydrogenase, subunit D (FwdD-2) | Authors: | Eletsky, A, Wu, Y, Yee, A, Fares, C, Lee, H.W, Arrowsmith, C.H, Prestegard, J.H, Szyperski, T, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2009-04-28 | Release date: | 2009-05-26 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution NMR structure of tungsten formylmethanofuran dehydrogenase subunit D from Archaeoglobus fulgidus To be Published
|
|
4HM9
| Crystal structure of full-length human catenin-beta-like 1 | Descriptor: | Beta-catenin-like protein 1 | Authors: | Du, Z, Huang, X, Wang, G, Wu, Y. | Deposit date: | 2012-10-18 | Release date: | 2013-07-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.1001 Å) | Cite: | The structure of full-length human CTNNBL1 reveals a distinct member of the armadillo-repeat protein family. Acta Crystallogr.,Sect.D, 69, 2013
|
|
2JR6
| Solution structure of UPF0434 protein NMA0874. Northeast Structural Genomics Target MR32 | Descriptor: | UPF0434 protein NMA0874 | Authors: | Ghosh, A, Singarapu, K.K, Wu, Y, Liu, G, Sukumaran, D, Chen, C.X, Nwosu, C, Owens, L, Xiao, R, Liu, J, Baran, M.C, Swapna, G, Acton, T.B, Rost, B, Montelione, G.T, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2007-06-20 | Release date: | 2007-07-24 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution structure of UPF0434 protein NMA0874. To be Published
|
|
2KC7
| Solution NMR structure of Bacteroides fragilis protein BF1650. Northeast Structural Genomics Consortium target BfR218 | Descriptor: | bfr218_protein | Authors: | Eletsky, A, Wu, Y, Sukumaran, D, Lee, H, Lee, D.Y, Jiang, M, Foote, E.L, Xiao, R, Nair, R, Everett, J.K, Swapna, G.V.T, Acton, T.B, Rost, B, Montelione, G.T, Prestegard, J.H, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2008-12-17 | Release date: | 2009-01-13 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution NMR structure of Bacteroides fragilis protein BF1650. Northeast Structural Genomics Consortium target BfR218 To be Published
|
|