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5TH9
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BU of 5th9 by Molmil
Structure determination of a potent, selective antibody inhibitor of human MMP9 (GS-5745 bound to MMP-9)
分子名称: CALCIUM ION, COBALT HEXAMMINE(III), GS-5745 Fab heavy chain, ...
著者Appleby, T.C, Greenstein, A.E, Kwon, H.J.
登録日2016-09-29
公開日2017-03-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.999 Å)
主引用文献Biochemical characterization and structure determination of a potent, selective antibody inhibitor of human MMP9.
J. Biol. Chem., 292, 2017
7X2L
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BU of 7x2l by Molmil
Crystal structure of nanobody 3-2A2-4 with SARS-CoV-2 RBD
分子名称: Nanobody 3-2A2-4, Spike protein S1, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
著者Wang, X.Q, Zhang, L.Q, Ren, Y.F, Li, M.X.
登録日2022-02-25
公開日2022-12-07
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Broadly neutralizing and protective nanobodies against SARS-CoV-2 Omicron subvariants BA.1, BA.2, and BA.4/5 and diverse sarbecoviruses.
Nat Commun, 13, 2022
7X2K
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BU of 7x2k by Molmil
Crystal structure of nanobody Nb70 with antibody 1F11 fab and SARS-CoV-2 RBD
分子名称: 1F11-H, 1F11-L, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Wang, X.Q, Zhang, L.Q, Ren, Y.F, Li, M.X.
登録日2022-02-25
公開日2022-12-21
最終更新日2023-06-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Broadly neutralizing and protective nanobodies against SARS-CoV-2 Omicron subvariants BA.1, BA.2, and BA.4/5 and diverse sarbecoviruses.
Nat Commun, 13, 2022
7X2J
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BU of 7x2j by Molmil
Crystal structure of nanobody Nb70 with SARS-CoV RBD
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Nb70, Spike protein S1
著者Wang, X.Q, Zhang, L.Q, Ren, Y.F, Li, M.X.
登録日2022-02-25
公開日2022-12-21
最終更新日2023-06-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Broadly neutralizing and protective nanobodies against SARS-CoV-2 Omicron subvariants BA.1, BA.2, and BA.4/5 and diverse sarbecoviruses.
Nat Commun, 13, 2022
7X2M
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BU of 7x2m by Molmil
Crystal structure of nanobody 1-2C7 with SARS-CoV-2 RBD
分子名称: 1-2C7, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-D-mannopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1
著者Wang, X.Q, Zhang, L.Q, Ren, Y.F, Li, M.X.
登録日2022-02-25
公開日2022-12-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Broadly neutralizing and protective nanobodies against SARS-CoV-2 Omicron subvariants BA.1, BA.2, and BA.4/5 and diverse sarbecoviruses.
Nat Commun, 13, 2022
6JQH
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BU of 6jqh by Molmil
Crystal structure of MaDA
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, MaDA
著者Du, X.X, Lei, X.G.
登録日2019-03-31
公開日2020-04-08
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.303 Å)
主引用文献FAD-dependent enzyme-catalysed intermolecular [4+2] cycloaddition in natural product biosynthesis.
Nat.Chem., 12, 2020
4YH3
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BU of 4yh3 by Molmil
Crystal structure of human BRD4(1) in complex with 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19a)
分子名称: 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4
著者White, A, Lakshminarasimhan, D, Suto, R.K.
登録日2015-02-26
公開日2016-01-13
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Bioorg.Med.Chem.Lett., 25, 2015
4YH4
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BU of 4yh4 by Molmil
Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d)
分子名称: 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL, ...
著者Lakshminarasimhan, D, White, A, Suto, R.K.
登録日2015-02-26
公開日2016-01-13
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Bioorg.Med.Chem.Lett., 25, 2015
2G46
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BU of 2g46 by Molmil
structure of vSET in complex with meK27 H3 Pept. and cofactor product SAH
分子名称: PBCV-1 histone H3-Lys 27 methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE, meK27 H3 Peptide
著者Qian, C.M, Zheng, L, Zhou, M.M.
登録日2006-02-21
公開日2006-12-05
最終更新日2022-03-09
実験手法SOLUTION NMR
主引用文献Structural insights of the specificity and catalysis of a viral histone H3 lysine 27 methyltransferase.
J.Mol.Biol., 359, 2006
3HMM
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BU of 3hmm by Molmil
Structure of Alk5 + GW855857
分子名称: 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine, TGF-beta receptor type-1
著者Smith, W, Janson, C.
登録日2009-05-29
公開日2009-06-23
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design of novel quinazoline derivatives and related analogues as potent and selective ALK5 inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
2O0U
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BU of 2o0u by Molmil
Crystal structure of human JNK3 complexed with N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-1-naphthalenecarboxamide
分子名称: Mitogen-activated protein kinase 10, N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE
著者Rowland, P, Somers, D.
登録日2006-11-28
公開日2007-02-27
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3.
Bioorg.Med.Chem.Lett., 17, 2007
2O2U
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BU of 2o2u by Molmil
Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
分子名称: Mitogen-activated protein kinase 10, N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
著者Somers, D, Rowland, P.
登録日2006-11-30
公開日2007-02-27
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3.
Bioorg.Med.Chem.Lett., 17, 2007
8GT9
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BU of 8gt9 by Molmil
Selective targeting of the Beclin 2-Atg14L coiled coil complex by stapled peptides promotes autophagy and endolysosomal trafficking of GPCRs
分子名称: Beclin-2
著者Qiu, X, Zhao, Y.
登録日2022-09-07
公開日2023-07-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The potent BECN2-ATG14 coiled-coil interaction is selectively critical for endolysosomal degradation of GPRASP1/GASP1-associated GPCRs.
Autophagy, 19, 2023
8GU7
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BU of 8gu7 by Molmil
Selective targeting of the Beclin 2-Atg14L coiled coil complex by stapled peptides promotes autophagy and endolysosomal trafficking of GPCRs
分子名称: Beclin 1-associated autophagy-related key regulator, Beclin-2
著者Qiu, X, Zhao, Y.
登録日2022-09-11
公開日2023-07-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The potent BECN2-ATG14 coiled-coil interaction is selectively critical for endolysosomal degradation of GPRASP1/GASP1-associated GPCRs.
Autophagy, 19, 2023
6BJX
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BU of 6bjx by Molmil
Group I self-splicing intron P4-P6 domain mutant U131A (with isopropanol soaking)
分子名称: Group I self-splicing intron P4-P6 domain, MAGNESIUM ION
著者Shoffner, G.M.
登録日2017-11-07
公開日2018-07-04
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.14 Å)
主引用文献In Crystallo Selection to Establish New RNA Crystal Contacts.
Structure, 26, 2018
6D8M
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BU of 6d8m by Molmil
Group I self-splicing intron P4-P6 domain mutant A125U/G126U
分子名称: Group I self-splicing intron, MAGNESIUM ION
著者Shoffner, G.M.
登録日2018-04-26
公開日2018-07-04
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.7 Å)
主引用文献In Crystallo Selection to Establish New RNA Crystal Contacts.
Structure, 26, 2018
6D8O
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BU of 6d8o by Molmil
Group I self-splicing intron P4-P6 domain mutant A230U
分子名称: Group I self-splicing intron, MAGNESIUM ION
著者Shoffner, G.M.
登録日2018-04-26
公開日2018-07-04
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.80112481 Å)
主引用文献In Crystallo Selection to Establish New RNA Crystal Contacts.
Structure, 26, 2018
6D8L
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BU of 6d8l by Molmil
Group I self-splicing intron P4-P6 domain mutant U131A (without isopropanol soaking)
分子名称: Group I self-splicing intron, MAGNESIUM ION
著者Shoffner, G.M.
登録日2018-04-26
公開日2018-07-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.1402154 Å)
主引用文献In Crystallo Selection to Establish New RNA Crystal Contacts.
Structure, 26, 2018
6D8N
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BU of 6d8n by Molmil
Group I self-splicing intron P4-P6 domain mutant G134A/U185AA
分子名称: Group I self-splicing intron, MAGNESIUM ION
著者Shoffner, G.M.
登録日2018-04-26
公開日2018-07-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.95427132 Å)
主引用文献In Crystallo Selection to Establish New RNA Crystal Contacts.
Structure, 26, 2018
3MEE
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BU of 3mee by Molmil
HIV-1 Reverse Transcriptase in Complex with TMC278
分子名称: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ...
著者Lansdon, E.B.
登録日2010-03-31
公開日2010-05-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
3MEG
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BU of 3meg by Molmil
HIV-1 K103N Reverse Transcriptase in Complex with TMC278
分子名称: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ...
著者Lansdon, E.B.
登録日2010-03-31
公開日2010-05-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
3MEC
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BU of 3mec by Molmil
HIV-1 Reverse Transcriptase in Complex with TMC125
分子名称: 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, SULFATE ION, p51 Reverse transcriptase, ...
著者Lansdon, E.B.
登録日2010-03-31
公開日2010-05-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
3MED
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BU of 3med by Molmil
HIV-1 K103N Reverse Transcriptase in Complex with TMC125
分子名称: 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, CHLORIDE ION, SULFATE ION, ...
著者Lansdon, E.B.
登録日2010-03-31
公開日2010-05-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
7TTF
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BU of 7ttf by Molmil
Tubulin-RB3_SLD in complex with compound 12k
分子名称: 7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ...
著者White, S.W, Yun, M.
登録日2022-02-01
公開日2023-04-12
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo.
Acs Pharmacol Transl Sci, 6, 2023
7TTD
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BU of 7ttd by Molmil
Tubulin-RB3_SLD in complex with compound 12e
分子名称: 7-methoxy-4-[2-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ...
著者White, S.W, Yun, M.
登録日2022-02-01
公開日2023-04-12
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo.
Acs Pharmacol Transl Sci, 6, 2023

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