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6W3K
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BU of 6w3k by Molmil
Structure of unphosphorylated human IRE1 bound to G-9807
分子名称: 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one, Serine/threonine-protein kinase/endoribonuclease IRE1
著者Lammens, A, Wang, W, Ferri, E, Rudolph, J.
登録日2020-03-09
公開日2020-12-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
4G5S
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BU of 4g5s by Molmil
Structure of LGN GL3/Galphai3 complex
分子名称: CITRIC ACID, G-protein-signaling modulator 2, GUANOSINE-5'-DIPHOSPHATE, ...
著者Jia, M, Li, J, Zhu, J, Wen, W, Zhang, M, Wang, W.
登録日2012-07-18
公開日2012-09-05
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (3.62 Å)
主引用文献Crystal Structures of the scaffolding protein LGN reveal the general mechanism by which GoLoco binding motifs inhibit the release of GDP from Galphai subunits in G-coupled heterotrimeric proteins
To be Published
6W3C
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BU of 6w3c by Molmil
Structure of phosphorylated apo IRE1
分子名称: Serine/threonine-protein kinase/endoribonuclease IRE1
著者Wallweber, H, Mortara, K, Ferri, E, Wang, W, Rudolph, J.
登録日2020-03-09
公開日2020-12-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
5D0O
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BU of 5d0o by Molmil
BamABCDE complex, outer membrane beta barrel assembly machinery entire complex
分子名称: Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ...
著者Gu, Y, Paterson, N, Zeng, Y, Dong, H, Wang, W, Dong, C.
登録日2015-08-03
公開日2016-03-09
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural basis of outer membrane protein insertion by the BAM complex.
Nature, 531, 2016
5D0Q
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BU of 5d0q by Molmil
BamACDE complex, outer membrane beta-barrel assembly machinery (BAM) complex
分子名称: Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamC, Outer membrane protein assembly factor BamD, ...
著者Gu, Y, Paterson, N, Zeng, Y, Dong, H, Wang, W, Dong, C.
登録日2015-08-03
公開日2016-03-09
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Structural basis of outer membrane protein insertion by the BAM complex.
Nature, 531, 2016
6W3E
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BU of 6w3e by Molmil
Structure of phosphorylated IRE1 in complex with G-0701
分子名称: Serine/threonine-protein kinase/endoribonuclease IRE1, methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
著者Ferri, E, Wang, W, Joachim, R, Mortara, K.
登録日2020-03-09
公開日2020-12-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.737 Å)
主引用文献Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
4QP4
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BU of 4qp4 by Molmil
Crystal Structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine
分子名称: Mitogen-activated protein kinase 1, N-cyclohexyl-9H-purin-6-amine
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QPA
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BU of 4qpa by Molmil
Crystal Structure of ERK2 in complex with 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
分子名称: 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2015-12-16
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP6
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BU of 4qp6 by Molmil
Crystal Structure of ERK2 in complex with 5H-pyrrolo[2,3-b]pyrazine
分子名称: 5H-pyrrolo[2,3-b]pyrazine, IMIDAZOLE, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2015-12-16
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP8
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BU of 4qp8 by Molmil
Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine
分子名称: 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.446 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP2
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BU of 4qp2 by Molmil
Crystal Structure of ERKs in complex with 5-chlorobenzo[d]oxazol-2-amine
分子名称: 5-chloro-1,3-benzoxazol-2-amine, IMIDAZOLE, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2015-12-16
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
6LUM
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BU of 6lum by Molmil
Structure of Mycobacterium smegmatis succinate dehydrogenase 2
分子名称: (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL, 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, ...
著者Gao, Y, Gong, H, Zhou, X, Xiao, Y, Wang, W, Ji, W, Wang, Q, Rao, Z.
登録日2020-01-29
公開日2020-05-27
最終更新日2024-05-29
実験手法ELECTRON MICROSCOPY (2.84 Å)
主引用文献Cryo-EM structure of trimeric Mycobacterium smegmatis succinate dehydrogenase with a membrane-anchor SdhF.
Nat Commun, 11, 2020
5BMS
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BU of 5bms by Molmil
Crystal structure of P21-activated kinase 4 in complex with an inhibitor compound 29
分子名称: N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine, Serine/threonine-protein kinase PAK 4
著者Rouge, L, Wang, W.
登録日2015-05-22
公開日2015-07-01
最終更新日2015-07-15
実験手法X-RAY DIFFRACTION (2.903 Å)
主引用文献Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
5GTX
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BU of 5gtx by Molmil
Crystal structure of mutated buckwheat glutaredoxin
分子名称: buckwheat glutaredoxin
著者Zhang, X, Wang, W, Zhao, Y, Wang, Z, Wang, H.
登録日2016-08-23
公開日2017-07-05
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Structural insights into the binding of buckwheat glutaredoxin with GSH and regulation of its catalytic activity
J. Inorg. Biochem., 173, 2017
5GOU
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BU of 5gou by Molmil
Structure of a 16-mer protein nanocage fabricated from its 24-mer analogue by subunit interface redesign
分子名称: Ferritin heavy chain
著者Zhang, S, Zang, J, Wang, W, Wang, H, Zhao, G.
登録日2016-07-29
公開日2017-02-22
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.91 Å)
主引用文献Conversion of the Native 24-mer Ferritin Nanocage into Its Non-Native 16-mer Analogue by Insertion of Extra Amino Acid Residues.
Angew. Chem. Int. Ed. Engl., 55, 2016
4ZY5
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BU of 4zy5 by Molmil
Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17
分子名称: DIMETHYL SULFOXIDE, N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine, SULFATE ION, ...
著者Rouge, L, Wang, W.
登録日2015-05-21
公開日2015-07-01
最終更新日2015-07-15
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
4ZY4
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BU of 4zy4 by Molmil
Crystal structure of P21 activated kinase 1 in complex with an inhibitor compound 4
分子名称: 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, SULFATE ION, ...
著者Rouge, R, Wang, W.
登録日2015-05-21
公開日2015-07-01
最終更新日2015-07-15
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
4ZY6
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BU of 4zy6 by Molmil
Crystal structure of P21-activated kinase 1 in complex with an inhibitor compound 29
分子名称: N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine, SULFATE ION, Serine/threonine-protein kinase PAK 1
著者Rouge, L, Wang, W.
登録日2015-05-21
公開日2015-07-01
最終更新日2015-12-16
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
4LV9
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BU of 4lv9 by Molmil
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
分子名称: 1,2-ETHANEDIOL, 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide, Nicotinamide phosphoribosyltransferase, ...
著者Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S.
登録日2013-07-26
公開日2013-09-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.807 Å)
主引用文献Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4LVA
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BU of 4lva by Molmil
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
分子名称: 1,2-ETHANEDIOL, N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide, Nicotinamide phosphoribosyltransferase, ...
著者Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S.
登録日2013-07-26
公開日2013-09-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4N9B
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BU of 4n9b by Molmil
Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
分子名称: 1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
著者Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhai, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X.
登録日2013-10-20
公開日2014-02-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.859 Å)
主引用文献Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 24, 2014
5IME
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BU of 5ime by Molmil
Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9
分子名称: 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1
著者Li, D, Wang, W.
登録日2016-03-06
公開日2016-05-25
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.217 Å)
主引用文献Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window.
J.Med.Chem., 59, 2016
4N9C
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BU of 4n9c by Molmil
Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
分子名称: 5-nitro-1H-benzimidazole, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
著者Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X.
登録日2013-10-20
公開日2014-02-19
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.751 Å)
主引用文献Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 24, 2014
4N9E
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Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
分子名称: 1,2-ETHANEDIOL, 1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ...
著者Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X.
登録日2013-10-20
公開日2014-02-19
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 24, 2014
4N9D
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Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
分子名称: 1,2-ETHANEDIOL, 4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide, Nicotinamide phosphoribosyltransferase, ...
著者Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X.
登録日2013-10-20
公開日2014-02-19
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.701 Å)
主引用文献Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 24, 2014

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