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3QLZ
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BU of 3qlz by Molmil
Candida glabrata dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine (UCP130B)
分子名称: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine, MAGNESIUM ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Paulsen, J.L, Bendel, S.D, Anderson, A.C.
登録日2011-02-03
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
3QLX
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BU of 3qlx by Molmil
Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine (UCP112A)
分子名称: 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Paulsen, J.L, Bendel, S.D, Anderson, A.C.
登録日2011-02-03
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.239 Å)
主引用文献Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
3QLS
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BU of 3qls by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)
分子名称: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine, GLYCEROL, GLYCINE, ...
著者Paulsen, J.L, Bendel, S.D, Anderson, A.C.
登録日2011-02-03
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.733 Å)
主引用文献Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
3QLR
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BU of 3qlr by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine (UCP112A)
分子名称: 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine, GLYCEROL, GLYCINE, ...
著者Paulsen, J.L, Bendel, S.D, Anderson, A.C.
登録日2011-02-03
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.149 Å)
主引用文献Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
3QLW
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BU of 3qlw by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine (UCP120B)
分子名称: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative uncharacterized protein CaJ7.0360
著者Paulsen, J.L, Bendel, S.D, Anderson, A.C.
登録日2011-02-03
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.504 Å)
主引用文献Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
3ROA
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BU of 3roa by Molmil
Candida glabrata dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1004)
分子名称: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, CHLORIDE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Paulsen, J.L, Anderson, A.C.
登録日2011-04-25
公開日2012-05-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.301 Å)
主引用文献Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Bioorg.Med.Chem.Lett., 23, 2013
3QLY
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BU of 3qly by Molmil
Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)
分子名称: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Strain CBS138 chromosome J complete sequence
著者Paulsen, J.L, Bendel, S.D, Anderson, A.C.
登録日2011-02-03
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.519 Å)
主引用文献Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
3RO9
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BU of 3ro9 by Molmil
Candida glabrata dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006)
分子名称: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Strain CBS138 chromosome J complete sequence
著者Paulsen, J.L, Anderson, A.C.
登録日2011-04-25
公開日2012-05-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.596 Å)
主引用文献Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Bioorg.Med.Chem.Lett., 23, 2013
4H98
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BU of 4h98 by Molmil
Candida glabrata dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018)
分子名称: 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine, Dihydrofolate Reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Paulsen, J.L, Anderson, A.C.
登録日2012-09-24
公開日2013-03-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Bioorg.Med.Chem.Lett., 23, 2013
4H96
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BU of 4h96 by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018)
分子名称: 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine, Dihydrofolate Reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Paulsen, J.L, Anderson, A.C.
登録日2012-09-24
公開日2013-03-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Bioorg.Med.Chem.Lett., 23, 2013
4H97
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BU of 4h97 by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine (UCP111D4M)
分子名称: 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate Reductase, GLYCEROL, ...
著者Paulsen, J.L, Anderson, A.C.
登録日2012-09-24
公開日2013-03-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Bioorg.Med.Chem.Lett., 23, 2013
4H95
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BU of 4h95 by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine (UCP1006)
分子名称: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate Reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Paulsen, J.L, Anderson, A.C.
登録日2012-09-24
公開日2013-03-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Bioorg.Med.Chem.Lett., 23, 2013
6X3Y
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BU of 6x3y by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors
分子名称: Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-21
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4N
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BU of 6x4n by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24)
分子名称: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-22
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4O
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BU of 6x4o by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21)
分子名称: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-22
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X3R
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BU of 6x3r by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors
分子名称: Peptidyl-prolyl cis-trans isomerase A, methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-21
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4P
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BU of 6x4p by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28)
分子名称: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-22
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4M
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BU of 6x4m by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (compound 3)
分子名称: Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-22
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4Q
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BU of 6x4q by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 33)
分子名称: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-22
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
4HOG
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BU of 4hog by Molmil
Candida glabrata dihydrofolate reductase complexed with NADPH and 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111H)
分子名称: 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, CHLORIDE ION, Dihydrofolate Reductase, ...
著者Paulsen, J.L, Anderson, A.C.
登録日2012-10-22
公開日2014-03-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Propargyl-Linked Antifolates are Dual Inhibitors of Candida albicans and Candida glabrata.
J.Med.Chem., 57, 2014
4HOF
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BU of 4hof by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111H)
分子名称: 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, GLYCEROL, ...
著者Paulsen, J.L, Anderson, A.C.
登録日2012-10-22
公開日2014-03-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Propargyl-Linked Antifolates are Dual Inhibitors of Candida albicans and Candida glabrata.
J.Med.Chem., 57, 2014
4HOE
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BU of 4hoe by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111E)
分子名称: 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, GLYCEROL, ...
著者Paulsen, J.L, Anderson, A.C.
登録日2012-10-22
公開日2014-03-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Propargyl-Linked Antifolates are Dual Inhibitors of Candida albicans and Candida glabrata.
J.Med.Chem., 57, 2014
4U6S
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BU of 4u6s by Molmil
CtBP1 in complex with substrate phenylpyruvate
分子名称: 3-PHENYLPYRUVIC ACID, C-terminal-binding protein 1, CALCIUM ION, ...
著者Hilbert, B.J, Morris, B.L, Ellis, K.C, Paulsen, J.L, Schiffer, C.A, Grossman, S.R, Royer Jr, W.E.
登録日2014-07-29
公開日2015-02-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-Guided Design of a High Affinity Inhibitor to Human CtBP.
Acs Chem.Biol., 10, 2015
4U6Q
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CtBP1 bound to inhibitor 2-(hydroxyimino)-3-phenylpropanoic acid
分子名称: (2E)-2-(hydroxyimino)-3-phenylpropanoic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, C-terminal-binding protein 1, ...
著者Hilbert, B.J, Morris, B.L, Ellis, K.C, Paulsen, J.L, Schiffer, C.A, Grossman, S.R, Royer Jr, W.E.
登録日2014-07-29
公開日2015-02-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Guided Design of a High Affinity Inhibitor to Human CtBP.
Acs Chem.Biol., 10, 2015

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