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8SPP
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BU of 8spp by Molmil
Crystal structure of a heme enzyme RufO in rufomycin biosynthesis
Descriptor: Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE
Authors:Wang, Y, Jordan, S, Li, B.
Deposit date:2023-05-03
Release date:2023-08-23
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structural and spectroscopic characterization of RufO indicates a new biological role in rufomycin biosynthesis.
J.Biol.Chem., 299, 2023
3I2E
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BU of 3i2e by Molmil
Crystal structure of human dimethylarginine dymethylaminohydrolase-1 (DDAH-1)
Descriptor: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
Authors:Monzingo, A.F, Wang, Y, Hu, S, Schaller, T.H, Robertus, J.D, Fast, W.
Deposit date:2009-06-29
Release date:2009-08-25
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Developing dual and specific inhibitors of dimethylarginine dimethylaminohydrolase-1 and nitric oxide synthase: toward a targeted polypharmacology to control nitric oxide.
Biochemistry, 48, 2009
3I4A
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BU of 3i4a by Molmil
Crystal structure of dimethylarginine dimethylaminohydrolase-1 (DDAH-1) in complex with N5-(1-iminopropyl)-L-ornithine
Descriptor: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1, N5-(1-iminopropyl)-L-ornithine
Authors:Monzingo, A.F, Wang, Y, Hu, S, Schaller, T.H, Fast, W, Robertus, J.D.
Deposit date:2009-07-01
Release date:2009-08-25
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.898 Å)
Cite:Developing dual and specific inhibitors of dimethylarginine dimethylaminohydrolase-1 and nitric oxide synthase: toward a targeted polypharmacology to control nitric oxide.
Biochemistry, 48, 2009
5FNV
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BU of 5fnv by Molmil
a new complex structure of tubulin with an alpha-beta unsaturated lactone
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Wang, Y, Naismith, J, Zhu, X.
Deposit date:2015-11-16
Release date:2016-05-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Pironetin Reacts Covalently with Cysteine-316 of Alpha-Tubulin to Destabilize Microtubule.
Nat.Commun., 7, 2016
3NYL
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BU of 3nyl by Molmil
The X-ray structure of an antiparallel dimer of the human amyloid precursor protein E2 domain
Descriptor: Amyloid beta (A4) protein (Peptidase nexin-II, Alzheimer disease), isoform CRA_b
Authors:Ha, Y, Hu, J, Lee, S, Liu, X, Wang, Y.
Deposit date:2010-07-15
Release date:2011-07-13
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The X-ray structure of an antiparallel dimer of the human amyloid precursor protein E2 domain.
Mol.Cell, 15, 2004
5YVE
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BU of 5yve by Molmil
Crystal structure of human P2X3 receptor in complex with the AF-219 negative allosteric modulator
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide, MAGNESIUM ION, ...
Authors:Wang, Y, Hattori, M.
Deposit date:2017-11-25
Release date:2018-04-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Druggable negative allosteric site of P2X3 receptors.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6AK4
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BU of 6ak4 by Molmil
Crystal structure of human FTO in complex with small-molecule inhibitors
Descriptor: (~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION
Authors:Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N.
Deposit date:2018-08-30
Release date:2019-07-10
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1.
Sci Transl Med, 11, 2019
6AEJ
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BU of 6aej by Molmil
Crystal structure of human FTO in complex with small-molecule inhibitors
Descriptor: (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION
Authors:Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N.
Deposit date:2018-08-05
Release date:2019-06-19
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1.
Sci Transl Med, 11, 2019
2Z4B
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BU of 2z4b by Molmil
Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand
Descriptor: (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor beta
Authors:Wang, Y.
Deposit date:2007-06-14
Release date:2007-08-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: Synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification.
Bioorg.Med.Chem.Lett., 17, 2007
5D8O
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BU of 5d8o by Molmil
1.90A resolution structure of BfrB (wild-type, C2221 form) from Pseudomonas aeruginosa
Descriptor: Ferroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
Deposit date:2015-08-17
Release date:2015-09-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5D8S
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BU of 5d8s by Molmil
2.55A resolution structure of BfrB (E85A) from Pseudomonas aeruginosa
Descriptor: Ferroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE
Authors:Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
Deposit date:2015-08-17
Release date:2015-09-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5D8R
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BU of 5d8r by Molmil
2.50A resolution structure of BfrB (E81A) from Pseudomonas aeruginosa
Descriptor: Ferroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE
Authors:Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
Deposit date:2015-08-17
Release date:2015-09-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5D8X
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BU of 5d8x by Molmil
1.50A resolution structure of BfrB (L68A E81A) from Pseudomonas aeruginosa
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, Ferroxidase, ...
Authors:Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
Deposit date:2015-08-18
Release date:2015-09-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5D8Q
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BU of 5d8q by Molmil
2.20A resolution structure of BfrB (L68A) from Pseudomonas aeruginosa
Descriptor: ARSENIC, Ferroxidase, MAGNESIUM ION, ...
Authors:Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
Deposit date:2015-08-17
Release date:2015-09-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5D8P
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BU of 5d8p by Molmil
2.35A resolution structure of iron bound BfrB (wild-type, C2221 form) from Pseudomonas aeruginosa
Descriptor: ACETATE ION, FE (II) ION, Ferroxidase, ...
Authors:Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
Deposit date:2015-08-17
Release date:2015-09-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5D8Y
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BU of 5d8y by Molmil
2.05A resolution structure of iron bound BfrB (L68A E81A) from Pseudomonas aeruginosa
Descriptor: ACETATE ION, FE (II) ION, Ferroxidase, ...
Authors:Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
Deposit date:2015-08-18
Release date:2015-09-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
2Q70
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BU of 2q70 by Molmil
Estrogen receptor alpha ligand-binding domain complxed to a benzopyran ligand
Descriptor: (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor
Authors:Wang, Y.
Deposit date:2007-06-05
Release date:2007-08-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification.
Bioorg.Med.Chem.Lett., 17, 2007
4P6G
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BU of 4p6g by Molmil
Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor.
Descriptor: (3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate, Cathepsin S
Authors:Wang, Y, Jadhav, P.K.
Deposit date:2014-03-24
Release date:2014-10-29
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm.
Acs Med.Chem.Lett., 5, 2014
6KG6
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BU of 6kg6 by Molmil
Crystal structure of MavC/UBE2N-Ub complex
Descriptor: MavC, Ubiquitin-40S ribosomal protein S27a, Ubiquitin-conjugating enzyme E2 N
Authors:Wang, Y, Huang, Y, Chang, M, Feng, Y.
Deposit date:2019-07-10
Release date:2020-04-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Structural insights into the mechanism and inhibition of transglutaminase-induced ubiquitination by the Legionella effector MavC.
Nat Commun, 11, 2020
4P6E
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BU of 4p6e by Molmil
Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor
Descriptor: Cathepsin S, N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide, SULFATE ION
Authors:Wang, Y, Jadhav, P.K, Deng, G.G.
Deposit date:2014-03-24
Release date:2014-10-29
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm.
Acs Med.Chem.Lett., 5, 2014
6J75
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BU of 6j75 by Molmil
Structure of 3,6-anhydro-L-galactose Dehydrogenase
Descriptor: Aldehyde dehydrogenase A
Authors:Li, P.Y, Wang, Y, Chen, X.L, Zhang, Y.Z.
Deposit date:2019-01-17
Release date:2020-01-22
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.695 Å)
Cite:3,6-Anhydro-L-Galactose Dehydrogenase VvAHGD is a Member of a New Aldehyde Dehydrogenase Family and Catalyzes by a Novel Mechanism with Conformational Switch of Two Catalytic Residues Cysteine 282 and Glutamate 248.
J.Mol.Biol., 432, 2020
8HN9
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BU of 8hn9 by Molmil
Human SIRT3 Recognizing CCNE2K348la peptide
Descriptor: CCNE2 peptide, IMIDAZOLE, NAD-dependent protein deacetylase sirtuin-3, ...
Authors:Wang, Y, Ding, W.
Deposit date:2022-12-07
Release date:2023-05-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:SIRT3-dependent delactylation of cyclin E2 prevents hepatocellular carcinoma growth.
Embo Rep., 24, 2023
4J71
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BU of 4j71 by Molmil
Crystal Structure of GSK3b in complex with inhibitor 1R
Descriptor: (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one, CHLORIDE ION, Glycogen synthase kinase-3 beta, ...
Authors:Zhan, C, Wang, Y, Wach, J, Sheehan, P, Zhong, C, Harris, R, Patskovsky, Y, Bishop, J, Haggarty, S, Ramek, A, Berry, K, O'Herin, C, Koehler, A.N, Hung, A.W, Young, D.W, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC)
Deposit date:2013-02-12
Release date:2013-03-20
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Fragment-based approach using diversity-oriented synthesis yields a GSK3b inhibitor
To be Published
4J1R
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BU of 4j1r by Molmil
Crystal Structure of GSK3b in complex with inhibitor 15R
Descriptor: (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one, Glycogen synthase kinase-3 beta, PHOSPHATE ION, ...
Authors:Zhan, C, Wang, Y, Wach, J, Sheehan, P, Zhong, C, Harris, R, Patskovsky, Y, Bishop, J, Haggarty, S, Ramek, A, Berry, K, O'Herin, C, Koehler, A.N, Hung, A.W, Young, D.W, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC)
Deposit date:2013-02-01
Release date:2013-03-20
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.702 Å)
Cite:Fragment-based approach using diversity-oriented synthesis yields a GSK3b inhibitor
To be Published
7JOF
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BU of 7jof by Molmil
Calcium-bound C2A Domain from Human Dysferlin
Descriptor: CALCIUM ION, Isoform 6 of Dysferlin
Authors:Tadayon, R, Wang, Y, Santamaria, L, Mercier, P, Forristal, C, Shaw, G.S.
Deposit date:2020-08-06
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Calcium binds and rigidifies the dysferlin C2A domain in a tightly coupled manner.
Biochem.J., 478, 2021

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數據於2024-06-26公開中

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