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7PAZ
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BU of 7paz by Molmil
REDUCED MUTANT P80I PSEUDOAZURIN FROM A. FAECALIS
分子名称: COPPER (II) ION, PSEUDOAZURIN
著者Adman, E.T, Libeu, C.A.P.
登録日1997-02-21
公開日1997-08-20
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997
3GOI
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BU of 3goi by Molmil
Human glucokinase in complex with a synthetic activator
分子名称: 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide, Glucokinase, alpha-D-glucopyranose
著者Kamata, K, Mitsuya, M.
登録日2009-03-19
公開日2009-04-28
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators
Bioorg.Med.Chem.Lett., 19, 2009
5ZQQ
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Tankyrase-2 in complex with compound 52
分子名称: 1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one, GLYCEROL, PHOSPHATE ION, ...
著者Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T.
登録日2018-04-19
公開日2019-04-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
5ZQO
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Tankyrase-2 in complex with compound 1a
分子名称: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, SULFATE ION, ...
著者Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T.
登録日2018-04-19
公開日2019-04-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
5ZQP
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Tankyrase-2 in complex with compound 12
分子名称: 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one, GLYCEROL, PHOSPHATE ION, ...
著者Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T.
登録日2018-04-19
公開日2019-04-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
5ZQR
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Tankyrase-2 in complex with compound 40c
分子名称: 2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, PHOSPHATE ION, ...
著者Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T.
登録日2018-04-19
公開日2019-04-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
6A84
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Tankyrase-2 in complex with compound 15d
分子名称: 2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, PHOSPHATE ION, ...
著者Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T.
登録日2018-07-06
公開日2019-04-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
6ACR
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Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638
分子名称: Activin receptor type-1, N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine, SULFATE ION
著者Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M.
登録日2018-07-27
公開日2019-03-20
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Bis-Heteroaryl Pyrazoles: Identification of Orally Bioavailable Inhibitors of Activin Receptor-Like Kinase-2 (R206H).
Chem. Pharm. Bull., 67, 2019
3FR0
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BU of 3fr0 by Molmil
Human glucokinase in complex with 2-amino benzamide activator
分子名称: 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide, Glucokinase, SODIUM ION, ...
著者Kamata, K.
登録日2009-01-08
公開日2009-02-17
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators
Bioorg.Med.Chem.Lett., 19, 2009
3TDC
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BU of 3tdc by Molmil
Crystal Structure of Human Acetyl-CoA carboxylase 2
分子名称: 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea, Acetyl-CoA carboxylase 2 variant
著者Dougan, D.R, Mol, C.D.
登録日2011-08-10
公開日2011-10-12
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Design, synthesis, and structure-activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
7VQT
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BU of 7vqt by Molmil
Crystal structure of LSD1 in complex with compound 5
分子名称: 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
著者Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T.
登録日2021-10-20
公開日2022-06-01
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.91 Å)
主引用文献Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Acs Med.Chem.Lett., 13, 2022
7VQS
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Crystal structure of LSD1 in complex with compound 4
分子名称: 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
著者Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T.
登録日2021-10-20
公開日2022-06-01
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.94 Å)
主引用文献Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Acs Med.Chem.Lett., 13, 2022
7VQU
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Crystal structure of LSD1 in complex with compound S1427
分子名称: 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
著者Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T.
登録日2021-10-20
公開日2022-06-01
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.94 Å)
主引用文献Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Acs Med.Chem.Lett., 13, 2022
6PAZ
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OXIDIZED MUTANT P80I PSEUDOAZURIN FROM A. FAECALIS
分子名称: COPPER (II) ION, PSEUDOAZURIN
著者Adman, E.T, Libeu, C.A.P.
登録日1997-02-21
公開日1997-08-20
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997
7W3L
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BU of 7w3l by Molmil
Crystal structure of LSD1 in complex with cis-4-Br-2,5-F2-PCPA (S1024)
分子名称: 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
著者Niwa, H, Sato, S, Umehara, T.
登録日2021-11-25
公開日2022-09-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
7XE1
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BU of 7xe1 by Molmil
Crystal structure of LSD2 in complex with cis-4-Br-PCPA
分子名称: 3-(4-bromophenyl)propanal, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ...
著者Niwa, H, Sato, S, Umehara, T.
登録日2022-03-29
公開日2022-09-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
7XE3
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BU of 7xe3 by Molmil
Crystal structure of LSD2 in complex with cis-4-Br-2,5-F2-PCPA (S1024)
分子名称: 1,2-ETHANEDIOL, 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal, CITRATE ANION, ...
著者Niwa, H, Sato, S, Umehara, T.
登録日2022-03-29
公開日2022-09-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
7XE2
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Crystal structure of LSD2 in complex with trans-4-Br-PCPA
分子名称: 3-(4-bromophenyl)propanal, CITRATE ANION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Niwa, H, Sato, S, Umehara, T.
登録日2022-03-29
公開日2022-09-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
2RVD
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BU of 2rvd by Molmil
NMR STRUCTURE of A MUTANT OF CHIGNOLIN, CLN025
分子名称: CLN025
著者Kato, Y, Ishimura, M, Honda, S.
登録日2015-07-14
公開日2015-08-12
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Crystal structure of a ten-amino acid protein
J.Am.Chem.Soc., 130, 2008
1ETN
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BU of 1etn by Molmil
MOLECULAR STRUCTURE OF THE TOXIC DOMAIN OF HEAT-STABLE ENTEROTOXIN PRODUCED BY A PATHOGENIC STRAIN OF ESCHERICHIA COLI
分子名称: 5-BETA-MERCAPTOPROPIONATE HEAT-STABLE ENTEROTOXIN
著者Sato, T, Shimonishi, Y.
登録日1994-03-15
公開日1996-01-29
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (0.89 Å)
主引用文献Molecular structure of the toxin domain of heat-stable enterotoxin produced by a pathogenic strain of Escherichia coli. A putative binding site for a binding protein on rat intestinal epithelial cell membranes.
J.Biol.Chem., 266, 1991
1ETL
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STRUCTURAL CHARACTERISTICS FOR BIOLOGICAL ACTIVITY OF HEAT-STABLE ENTEROTOXIN PRODUCED BY ENTEROTOXIGENIC ESCHERICHIA COLI: X-RAY CRYSTALLOGRAPHY OF WEAKLY TOXIC AND NONTOXIC ANALOGS
分子名称: 5-BETA-MERCAPTOPROPIONATE HEAT-STABLE ENTEROTOXIN
著者Sato, T, Shimonishi, Y.
登録日1994-03-15
公開日1996-01-29
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (0.89 Å)
主引用文献Structural characteristics for biological activity of heat-stable enterotoxin produced by enterotoxigenic Escherichia coli: X-ray crystallography of weakly toxic and nontoxic analogs.
Biochemistry, 33, 1994
1ETM
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BU of 1etm by Molmil
STRUCTURAL CHARACTERISTICS FOR BIOLOGICAL ACTIVITY OF HEAT-STABLE ENTEROTOXIN PRODUCED BY ENTEROTOXIGENIC ESCHERICHIA COLI: X-RAY CRYSTALLOGRAPHY OF WEAKLY TOXIC AND NONTOXIC ANALOGS
分子名称: 5-BETA-MERCAPTOPROPIONATE HEAT-STABLE ENTEROTOXIN
著者Sato, T, Shimonishi, Y.
登録日1994-03-15
公開日1996-01-29
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (0.89 Å)
主引用文献Structural characteristics for biological activity of heat-stable enterotoxin produced by enterotoxigenic Escherichia coli: X-ray crystallography of weakly toxic and nontoxic analogs.
Biochemistry, 33, 1994
4PAZ
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OXIDIZED MUTANT P80A PSEUDOAZURIN FROM A. FAECALIS
分子名称: COPPER (II) ION, PSEUDOAZURIN
著者Adman, E.T, Libeu, C.A.P.
登録日1997-02-20
公開日1997-08-20
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997
5AWL
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CRYSTAL STRUCTURE OF A MUTANT OF CHIGNOLIN, CLN025
分子名称: A mutant of Chignolin, CLN025
著者Akiba, T, Ishimura, M, Odahara, T, Harata, K, Honda, S.
登録日2015-07-05
公開日2015-08-12
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.11 Å)
主引用文献Crystal structure of a ten-amino acid protein
J.Am.Chem.Soc., 130, 2008
7CID
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Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: 1-[3-(4-chlorophenyl)propyl]imidazole, DIMETHYL SULFOXIDE, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
著者Baker, L.M, Mima, M, Surgenor, A, Robertson, A.
登録日2020-07-07
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020

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