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STRUCTURE-BASED DESIGN AND SYNTHESIS OF LIPOPHILIC 2,4-DIAMINO-6-SUBSTITUTED QUINAZOLINES AND THEIR EVALUATION AS INHIBITORS OF DIHYDROFOLATE REDUCTASE AND POTENTIAL ANTITUMOR AGENTS
分子名称:	N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PROTEIN (DIHYDROFOLATE REDUCTASE)
著者	Gangjee, A, Vidwans, A.P, Vasudevan, A, Queener, S.F, Kisliuk, R.L, Cody, V, Li, R, Galitsky, N, Luft, J.R, Pangborn, W.
登録日	1998-08-06
公開日	1998-08-12
最終更新日	2022-12-21
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Structure-based design and synthesis of lipophilic 2,4-diamino-6-substituted quinazolines and their evaluation as inhibitors of dihydrofolate reductases and potential antitumor agents. J.Med.Chem., 41, 1998

8UPI

Structure of a periplasmic peptide binding protein from Mesorhizobium sp. AP09 bound to aminoserine
分子名称:	1,2-ETHANEDIOL, AMINOSERINE, CALCIUM ION, ...
著者	Frkic, R.L, Smith, O.B, Rahman, M, Kaczmarski, J.A, Jackson, C.J.
登録日	2023-10-22
公開日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.55 Å)
主引用文献	Structure of a periplasmic peptide binding protein from Mesorhizobium sp. AP09 bound to aminoserine To Be Published

8T5X

Probing the dissociation pathway of a kinetically labile transthyretin mutant (A25T)
分子名称:	Transthyretin
著者	Ferguson, J.A, Sun, X, Leach, B.I, Stanfield, R.L, Dyson, H.J, Wright, P.E.
登録日	2023-06-14
公開日	2023-08-02
最終更新日	2024-01-17
実験手法	X-RAY DIFFRACTION (1.63 Å)
主引用文献	Probing the Dissociation Pathway of a Kinetically Labile Transthyretin Mutant. J.Am.Chem.Soc., 146, 2024

8W2W

Structure of transthyretin synthetic mutation A120L
分子名称:	Transthyretin
著者	Yang, K, Sun, X, Ferguson, J.A, Stanfield, R.L, Wright, P.E.
登録日	2024-02-21
公開日	2024-02-28
実験手法	X-RAY DIFFRACTION (2.07 Å)
主引用文献	The mispacked F87 sidechain drives aggregation-promoting conformational fluctuations in transthyretin To Be Published

8W1N

Structure of transthyretin pathogenic mutation A120S
分子名称:	Transthyretin
著者	Ferguson, J.A, Stanfield, R.L, Wright, P.E.
登録日	2024-02-16
公開日	2024-02-28
実験手法	X-RAY DIFFRACTION (1.6 Å)
主引用文献	The mispacked F87 sidechain drives aggregation-promoting conformational fluctuations in transthyretin To Be Published

8UQZ

Round 18 Arylesterase Variant of Phosphotriesterase Bound to Gadolinium(III) Measured at 9.5 keV
分子名称:	(4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, GADOLINIUM ION, ...
著者	Breeze, C.W, Frkic, R.L, Campbell, E.C, Jackson, C.J.
登録日	2023-10-25
公開日	2024-04-03
最終更新日	2024-04-10
実験手法	X-RAY DIFFRACTION (1.61 Å)
主引用文献	Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase. Acta Crystallogr D Struct Biol, 80, 2024

8UQW

Round 18 Arylesterase Variant of Apo-Phosphotriesterase Measured at 13 keV
分子名称:	(4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Phosphotriesterase variant PTE-R18
著者	Breeze, C.W, Frkic, R.L, Campbell, E.C, Jackson, C.J.
登録日	2023-10-25
公開日	2024-04-03
最終更新日	2024-04-10
実験手法	X-RAY DIFFRACTION (1.5 Å)
主引用文献	Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase. Acta Crystallogr D Struct Biol, 80, 2024

8UQY

Round 18 Arylesterase Variant of Phosphotriesterase Bound to Europium(III) Measured at 9.5 keV
分子名称:	(4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, EUROPIUM (III) ION, ...
著者	Breeze, C.W, Frkic, R.L, Campbell, E.C, Jackson, C.J.
登録日	2023-10-25
公開日	2024-04-03
最終更新日	2024-04-10
実験手法	X-RAY DIFFRACTION (1.78 Å)
主引用文献	Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase. Acta Crystallogr D Struct Biol, 80, 2024

8UQX

Round 18 Arylesterase Variant of Apo-Phosphotriesterase Measured at 9.5 keV
分子名称:	(4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Phosphotriesterase variant PTE-R18
著者	Breeze, C.W, Frkic, R.L, Campbell, E.C, Jackson, C.J.
登録日	2023-10-25
公開日	2024-04-03
最終更新日	2024-04-10
実験手法	X-RAY DIFFRACTION (1.52 Å)
主引用文献	Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase. Acta Crystallogr D Struct Biol, 80, 2024

4W8A

Crystal structure of XEG5B, a GH5 xyloglucan-specific beta-1,4-glucanase from ruminal metagenomic library, in the native form
分子名称:	Exo-xyloglucanase, GLYCEROL, SULFATE ION
著者	Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T.
登録日	2014-08-22
公開日	2015-03-11
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (1.72 Å)
主引用文献	Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family. Biochemistry, 54, 2015

4W84

Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from ruminal metagenomic library, in the native form
分子名称:	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase
著者	Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T.
登録日	2014-08-22
公開日	2015-03-11
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (1.79 Å)
主引用文献	Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family. Biochemistry, 54, 2015

4W87

Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from metagenomic library, in complex with a xyloglucan oligosaccharide
分子名称:	MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase, alpha-D-xylopyranose-(1-6)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose
著者	Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T.
登録日	2014-08-22
公開日	2015-03-11
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (2.15 Å)
主引用文献	Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family. Biochemistry, 54, 2015

4W89

Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from metagenomic library, in complex with cellotriose
分子名称:	MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者	Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T.
登録日	2014-08-22
公開日	2015-03-11
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family. Biochemistry, 54, 2015

4W86

Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from ruminal metagenomic library, in complex with glucose and TRIS
分子名称:	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase, ...
著者	Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T.
登録日	2014-08-22
公開日	2015-03-11
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (2.64 Å)
主引用文献	Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family. Biochemistry, 54, 2015

4W88

Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from ruminal metagenomic library, in complex with a xyloglucan oligosaccharide and TRIS
分子名称:	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase, ...
著者	Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T.
登録日	2014-08-22
公開日	2015-03-11
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (1.58 Å)
主引用文献	Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family. Biochemistry, 54, 2015

4W8B

Crystal structure of XEG5B, a GH5 xyloglucan-specific beta-1,4-glucanase from ruminal metagenomic library, in complex with XXLG
分子名称:	Exo-xyloglucanase, GLYCEROL, SULFATE ION, ...
著者	Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T.
登録日	2014-08-22
公開日	2015-03-11
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (1.15 Å)
主引用文献	Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family. Biochemistry, 54, 2015

1C0E

Active Site S19A Mutant of Bovine Heart Phosphotyrosyl Phosphatase
分子名称:	PHOSPHATE ION, PROTEIN (TYROSINE PHOSPHATASE (ORTHOPHOSPHORIC MONOESTER PHOSPHOHYDROLASE))
著者	Tabernero, L, Evans, B.N, Tishmack, P.A, Van Etten, R.L, Stauffacher, C.V.
登録日	1999-07-15
公開日	1999-09-28
最終更新日	2024-02-07
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	The structure of the bovine protein tyrosine phosphatase dimer reveals a potential self-regulation mechanism. Biochemistry, 38, 1999

1BWC

STRUCTURE OF HUMAN GLUTATHIONE REDUCTASE COMPLEXED with AJOENE INHIBITOR AND SUBVERSIVE SUBSTRATE
分子名称:	3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者	Gallwitz, H, Bonse, S, Martinez-Cruz, A, Schlichting, I, Schumacher, K, Krauth-Siegel, R.L.
登録日	1998-09-23
公開日	1999-07-20
最終更新日	2023-08-09
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Ajoene is an inhibitor and subversive substrate of human glutathione reductase and Trypanosoma cruzi trypanothione reductase: crystallographic, kinetic, and spectroscopic studies. J.Med.Chem., 42, 1999

1CD2

LIGAND INDUCED CONFORMATIONAL CHANGES IN THE CRYSTAL STRUCTURES OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COMPLEXES WITH FOLATE AND NADP+
分子名称:	DIHYDROFOLATE REDUCTASE, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者	Cody, V, Galitsky, N, Luft, J.R, Pangborn, W, Blakley, R.L, Gangjee, A.
登録日	1999-03-05
公開日	2000-03-06
最終更新日	2023-08-09
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Ligand-induced conformational changes in the crystal structures of Pneumocystis carinii dihydrofolate reductase complexes with folate and NADP+. Biochemistry, 38, 1999

8DAJ

Structure and Biochemistry of a Promiscuous Thermophilic Polyhydroxybutyrate Depolymerase from Lihuaxuella thermophilia
分子名称:	1,2-ETHANEDIOL, Esterase, PHB depolymerase family, ...
著者	Thomas, G.M, Quirk, S, Huard, D.J.E, Lieberman, R.L.
登録日	2022-06-13
公開日	2023-02-15
実験手法	X-RAY DIFFRACTION (1.2 Å)
主引用文献	Bioplastic degradation by a polyhydroxybutyrate depolymerase from a thermophilic soil bacterium. Protein Sci., 31, 2022

7ZMJ

SFX structure of dye-type peroxidase DtpB R243A variant in the ferric state
分子名称:	MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE, Putative dye-decolorizing peroxidase (DyP), ...
著者	Lucic, M, Worrall, J.A.R, Hough, M.A, Shilova, A, Axford, D.A, Owen, R.L, Tosha, T, Sugimoto, H, Owada, S.
登録日	2022-04-19
公開日	2022-12-07
最終更新日	2024-01-31
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Serial Femtosecond Crystallography Reveals the Role of Water in the One- or Two-Electron Redox Chemistry of Compound I in the Catalytic Cycle of the B-Type Dye-Decolorizing Peroxidase DtpB. Acs Catalysis, 12, 2022

8AJ8

Structure of p110 gamma bound to the p84 regulatory subunit
分子名称:	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, Phosphoinositide 3-kinase regulatory subunit 6
著者	Burke, J.E, Williams, R.L, Zhang, X.
登録日	2022-07-27
公開日	2023-03-22
最終更新日	2024-02-07
実験手法	X-RAY DIFFRACTION (8.5 Å)
主引用文献	Molecular basis for differential activation of p101 and p84 complexes of PI3K gamma by Ras and GPCRs. Cell Rep, 42, 2023

8B3S

Structure of YjbA in complex with ClpC N-terminal Domain
分子名称:	ATP-dependent Clp protease ATP-binding subunit ClpC / Negative regulator of tic competence clcC/mecB, GLYCEROL, MAGNESIUM ION, ...
著者	Evans, N.J, Isaacson, R.L, Camp, A.H, Collins, M.K.
登録日	2022-09-16
公開日	2023-12-27
実験手法	X-RAY DIFFRACTION (2.09 Å)
主引用文献	Structure of YjbA in complex with ClpC N-terminal Domain To Be Published

8B3Z

SigE N-terminal Domain
分子名称:	RNA polymerase sigma factor
著者	Evans, N.J, Isaacson, R.L, Collins, K.M, Camp, A.H.
登録日	2022-09-18
公開日	2023-08-23
最終更新日	2023-08-30
実験手法	X-RAY DIFFRACTION (2.38 Å)
主引用文献	Structural Analysis of Bacillus subtilis Sigma Factors. Microorganisms, 11, 2023

1AM5

THE CRYSTAL STRUCTURE AND PROPOSED AMINO ACID SEQUENCE OF A PEPSIN FROM ATLANTIC COD (GADUS MORHUA)
分子名称:	PEPSIN
著者	Karlsen, S, Hough, E, Olsen, R.L.
登録日	1997-06-23
公開日	1997-12-24
最終更新日	2023-08-02
実験手法	X-RAY DIFFRACTION (2.16 Å)
主引用文献	Structure and proposed amino-acid sequence of a pepsin from atlantic cod (Gadus morhua). Acta Crystallogr.,Sect.D, 54, 1998

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