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PDB: 43 件
4XUE
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BU of 4xue by Molmil
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b
分子名称: 2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Allison, T, Wolkenberg, S, Sanders, J.M, Soisson, S.M.
登録日2015-01-25
公開日2015-04-15
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
Acs Med.Chem.Lett., 6, 2015
7S3J
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BU of 7s3j by Molmil
Crystal Structure of AspB P450 in complex with brevianamide F substrates
分子名称: (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, AspB, GLYCEROL, ...
著者Newmister, S.A, Shende, V.V, Harris, N.R, Sanders, J.N, Khatri, Y, Movassaghi, M, Houk, K.N, Sherman, D.H.
登録日2021-09-07
公開日2022-11-09
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases.
Angew.Chem.Int.Ed.Engl., 62, 2023
3KVV
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BU of 3kvv by Molmil
Trapping of an oxocarbenium ion intermediate in UP crystals
分子名称: 1,4-anhydro-D-erythro-pent-1-enitol, 5-FLUOROURACIL, SULFATE ION, ...
著者Paul, D, O'Leary, S, Rajashankar, K, Bu, W, Toms, A, Settembre, E, Sanders, J, Begley, T.P, Ealick, S.E.
登録日2009-11-30
公開日2010-04-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Glycal formation in crystals of uridine phosphorylase.
Biochemistry, 49, 2010
3KU4
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BU of 3ku4 by Molmil
Trapping of an oxocarbenium ion intermediate in UP crystals
分子名称: SULFATE ION, Uridine phosphorylase
著者Paul, D, O'Leary, S, Rajashankar, K, Bu, W, Toms, A, Settembre, E, Sanders, J, Begley, T.P, Ealick, S.E.
登録日2009-11-26
公開日2010-04-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.099 Å)
主引用文献Glycal formation in crystals of uridine phosphorylase.
Biochemistry, 49, 2010
3KVR
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BU of 3kvr by Molmil
Trapping of an oxocarbenium ion intermediate in UP crystals
分子名称: 2,5-anhydro-4-deoxy-D-erythro-pent-4-enitol, 5-FLUOROURACIL, SULFATE ION, ...
著者Paul, D, O'Leary, S, Rajashankar, K, Bu, W, Toms, A, Settembre, E, Sanders, J, Begley, T.P, Ealick, S.E.
登録日2009-11-30
公開日2010-04-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Glycal formation in crystals of uridine phosphorylase.
Biochemistry, 49, 2010
3KVY
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BU of 3kvy by Molmil
Trapping of an oxocarbenium ion intermediate in UP crystals
分子名称: 1,4-anhydro-D-erythro-pent-1-enitol, SULFATE ION, URACIL, ...
著者Paul, D, O'Leary, S, Rajashankar, K, Bu, W, Toms, A, Settembre, E, Sanders, J, Begley, T.P, Ealick, S.E.
登録日2009-11-30
公開日2010-04-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Glycal formation in crystals of uridine phosphorylase.
Biochemistry, 49, 2010
7S3T
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BU of 7s3t by Molmil
NzeB Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V
分子名称: (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, 1,2-ETHANEDIOL, MAGNESIUM ION, ...
著者Harris, N.R, Shende, V.V, Sanders, J.N, Newmister, S.A, Khatri, Y, Movassaghi, M, Houk, K.N, Sherman, D.H.
登録日2021-09-08
公開日2022-10-05
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases.
Angew.Chem.Int.Ed.Engl., 2023
3KUK
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BU of 3kuk by Molmil
Trapping of an oxocarbenium ion intermediate in UP crystals
分子名称: 2'-DEOXYURIDINE, SULFATE ION, Uridine phosphorylase
著者Paul, D, O'Leary, S, Rajashankar, K, Bu, W, Toms, A, Settembre, E, Sanders, J, Begley, T.P, Ealick, S.E.
登録日2009-11-27
公開日2010-04-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.783 Å)
主引用文献Glycal formation in crystals of uridine phosphorylase.
Biochemistry, 49, 2010
4HHE
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BU of 4hhe by Molmil
Quinolinate synthase from Pyrococcus furiosus
分子名称: CHLORIDE ION, Quinolinate synthase A
著者Soriano, E.V, Zhang, Y, Settembre, E.C, Colabroy, K, Sanders, J.M, Dorrestein, P.C, Begley, T.P, Ealick, S.E.
登録日2012-10-09
公開日2013-08-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.797 Å)
主引用文献Active-site models for complexes of quinolinate synthase with substrates and intermediates.
Acta Crystallogr.,Sect.D, 69, 2013
5WPP
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BU of 5wpp by Molmil
Crystal structure HpiC1 W73M/K132M
分子名称: 12-epi-hapalindole C/U synthase, CALCIUM ION, TETRAETHYLENE GLYCOL, ...
著者Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H.
登録日2017-08-07
公開日2018-03-07
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
5WPR
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BU of 5wpr by Molmil
Crystal structure HpiC1 in C2 space group
分子名称: 12-epi-hapalindole C/U synthase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ...
著者Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H.
登録日2017-08-07
公開日2018-03-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
5WPS
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BU of 5wps by Molmil
Crystal structure HpiC1 Y101F
分子名称: 1,2-ETHANEDIOL, 12-epi-hapalindole C/U synthase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
著者Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H.
登録日2017-08-07
公開日2018-04-04
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.389 Å)
主引用文献Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
5WPU
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BU of 5wpu by Molmil
Crystal structure HpiC1 Y101S
分子名称: 12-epi-hapalindole C/U synthase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION
著者Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H.
登録日2017-08-07
公開日2018-03-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
1T1S
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BU of 1t1s by Molmil
Crystal Structure of the Reductoisomerase Complexed with a Bisphosphonate
分子名称: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, MAGNESIUM ION, SULFATE ION, ...
著者Yajima, S, Hara, K, Sanders, J.M, Yin, F, Ohsawa, K, Wiesner, J, Jomaa, H, Oldfield, E.
登録日2004-04-17
公開日2004-09-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystallographic Structures of Two Bisphosphonate:1-Deoxyxylulose-5-Phosphate Reductoisomerase Complexes
J.Am.Chem.Soc., 126, 2004
6VLM
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BU of 6vlm by Molmil
Core Catalytic Domain of HIV Integrase in complex with virtual screening hit
分子名称: Integrase, [3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
著者Klein, D.J, Sanders, J.M.
登録日2020-01-24
公開日2020-05-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
J.Chem.Inf.Model., 60, 2020
1TGV
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BU of 1tgv by Molmil
Structure of E. coli Uridine Phosphorylase complexed with 5-Fluorouridine and sulfate
分子名称: 5-FLUOROURIDINE, POTASSIUM ION, SULFATE ION, ...
著者Bu, W, Settembre, E.C, Sanders, J.M, Begley, T.P, Ealick, S.E.
登録日2004-05-31
公開日2005-06-14
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structures of E. coli Uridine Phosphorylase
To be Published, 2004
2VQP
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BU of 2vqp by Molmil
Structure of the matrix protein from human Respiratory Syncytial Virus
分子名称: ACETATE ION, FORMIC ACID, GLYCEROL, ...
著者Money, V.A, McPhee, H.K, Sanderson, J.M, Yeo, R.P.
登録日2008-03-18
公開日2009-02-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Surface Features of a Mononegavirales Matrix Protein Indicate Sites of Membrane Interaction.
Proc.Natl.Acad.Sci.USA, 106, 2009
2YKD
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BU of 2ykd by Molmil
Structure of the matrix protein from human respiratory syncytial virus
分子名称: ACETATE ION, MATRIX PROTEIN
著者McPhee, H.K, Carlisle, J.L, Beeby, A, Money, V.A, Watson, S.M.D, Yeo, R.P, Sanderson, J.M.
登録日2011-05-26
公開日2011-06-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Influence of Lipids on the Interfacial Disposition of Respiratory Syncytical Virus Matrix Protein.
Langmuir, 27, 2011
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