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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
4HUQ
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BU of 4huq by Molmil
Crystal Structure of a transporter
分子名称: Energy-coupling factor transporter ATP-binding protein EcfA 1, Energy-coupling factor transporter ATP-binding protein EcfA 2, Energy-coupling factor transporter transmembrane protein EcfT, ...
著者Zhang, P, Xu, K, Zhang, M, Zhao, Q, Yu, F.
登録日2012-11-03
公開日2013-04-17
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.998 Å)
主引用文献Crystal structure of a folate energy-coupling factor transporter from Lactobacillus brevis.
Nature, 497, 2013
4LVG
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BU of 4lvg 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: (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide, 1,2-ETHANEDIOL, 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 (1.702 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
4M6P
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BU of 4m6p by Molmil
Identification of Amides Derived From 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
分子名称: N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
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2013-08-10
公開日2013-09-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.75 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
4M6Q
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BU of 4m6q by Molmil
Identification of Amides Derived From 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
分子名称: 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION, ...
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2013-08-10
公開日2013-09-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.406 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
4ZKI
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BU of 4zki by Molmil
The crystal structure of Histidine Kinase YycG with ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, Histidine kinase
著者Cai, Y.
登録日2015-04-30
公開日2016-05-04
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.401 Å)
主引用文献Conformational dynamics of the essential sensor histidine kinase WalK
Acta Crystallogr D Struct Biol, 73, 2017
5BKH
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BU of 5bkh by Molmil
The splicing activity and an alternative domain-swapped structure of the Pyrococcus horikoshii PolII mini-intein
分子名称: DNA polymerase II large subunit
著者Li, Z, Li, H.
登録日2021-03-19
公開日2021-08-11
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献An alternative domain-swapped structure of the Pyrococcus horikoshii PolII mini-intein.
Sci Rep, 11, 2021
8XKF
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BU of 8xkf by Molmil
Crystal structure of Helicobacter pylori IspDF with substrate CTP
分子名称: 1,2-ETHANEDIOL, Bifunctional enzyme IspD/IspF, CHLORIDE ION, ...
著者Chen, X, Wu, D.
登録日2023-12-23
公開日2024-04-10
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes.
Int J Antimicrob Agents, 63, 2024
8XKG
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BU of 8xkg by Molmil
Crystal structure of Acinetobacter baumannii IspD
分子名称: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, GLYCEROL
著者Chen, X, Wu, D.
登録日2023-12-23
公開日2024-04-10
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes.
Int J Antimicrob Agents, 63, 2024
8XHU
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BU of 8xhu by Molmil
Crystal structure of Helicobacter pylori IspDF
分子名称: 1,2-ETHANEDIOL, Bifunctional enzyme IspD/IspF, CHLORIDE ION, ...
著者Chen, X, Wu, D.
登録日2023-12-18
公開日2024-04-10
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes.
Int J Antimicrob Agents, 63, 2024
4LVD
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BU of 4lvd 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-nitrophenyl)cyclopropanecarboxamide, 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 (1.75 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
5C93
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BU of 5c93 by Molmil
Histidine kinase with ATP
分子名称: Histidine kinase, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, SULFATE ION
著者Cai, Y.
登録日2015-06-26
公開日2016-07-27
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.518 Å)
主引用文献Conformational dynamics of the essential sensor histidine kinase WalK.
Acta Crystallogr D Struct Biol, 73, 2017
4JVV
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BU of 4jvv by Molmil
Crystal structure of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1, covalently bound with diisopropyl fluorophosphate (DFP), Northeast Structural Genomics Consortium (NESG) Target OR273
分子名称: evolved variant of the computationally designed serine hydrolase
著者Kuzin, A, Lew, S, Rajagopalan, S, Seetharaman, J, Tong, S, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
登録日2013-03-26
公開日2013-04-24
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.288 Å)
主引用文献Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
2XGT
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BU of 2xgt by Molmil
Asparaginyl-tRNA synthetase from Brugia malayi complexed with the sulphamoyl analogue of asparaginyl-adenylate
分子名称: 5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE, ASPARAGINYL-TRNA SYNTHETASE, CYTOPLASMIC, ...
著者Crepin, T, Haertlein, M, Kron, M, Cusack, S.
登録日2010-06-07
公開日2010-12-15
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Hybrid Structural Model of the Complete Brugia Malayi Cytoplasmic Asparaginyl-tRNA Synthetase.
J.Mol.Biol., 405, 2011
4JCA
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BU of 4jca by Molmil
Crystal Structure of the apo form of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1. Northeast Structural Genomics Consortium (NESG) Target OR273
分子名称: CITRIC ACID, RUBIDIUM ION, serine hydrolase
著者Kuzin, A.P, Lew, S, Rajagopalan, S, Seetharaman, J, Tong, S, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
登録日2013-02-21
公開日2013-03-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.411 Å)
主引用文献Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
5DRB
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BU of 5drb by Molmil
Crystal structure of WNK1 in complex with WNK463
分子名称: N-tert-butyl-1-(1-{5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl}piperidin-4-yl)-1H-imidazole-5-carboxamide, Serine/threonine-protein kinase WNK1
著者Kohls, D, Xie, X.
登録日2015-09-15
公開日2016-09-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Small-molecule WNK inhibition regulates cardiovascular and renal function.
Nat.Chem.Biol., 12, 2016
4JLL
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BU of 4jll by Molmil
Crystal Structure of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1 covalently bound with FP-alkyne, Northeast Structural Genomics Consortium (NESG) Target OR273
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Kuzin, A, Lew, S, Rajagopalan, S, Seetharaman, J, Tong, S, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
登録日2013-03-12
公開日2013-04-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
7CU2
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BU of 7cu2 by Molmil
CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE THAL IN COMPLEX WITH REDUCED FAD
分子名称: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase
著者Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
登録日2020-08-20
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
7CU0
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BU of 7cu0 by Molmil
Crystal structure of Streptomyces albogriseolus flavin-dependent tryptophan 6-halogenase Thal in complex with tryptophan
分子名称: TRYPTOPHAN, Tryptophan 6-halogenase
著者Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
登録日2020-08-20
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
5YAC
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BU of 5yac by Molmil
Crystal structure of WT Trm5b from Pyrococcus abyssi
分子名称: tRNA (guanine(37)-N1)-methyltransferase Trm5b
著者Xie, W, Wu, J.
登録日2017-08-31
公開日2017-09-27
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献The crystal structure of the Pyrococcus abyssi mono-functional methyltransferase PaTrm5b
Biochem. Biophys. Res. Commun., 493, 2017
5Y2F
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BU of 5y2f by Molmil
Human SIRT6 in complex with allosteric activator MDL-801
分子名称: 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, 9-mer peptide QTARKSTGG, DI(HYDROXYETHYL)ETHER, ...
著者Zhang, J, Huang, Z, Song, K.
登録日2017-07-25
公開日2018-11-07
最終更新日2018-11-28
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Identification of a cellularly active SIRT6 allosteric activator.
Nat. Chem. Biol., 14, 2018
4RFS
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BU of 4rfs by Molmil
Structure of a pantothenate energy coupling factor transporter
分子名称: Energy-coupling factor transporter ATP-binding protein EcfA1, Energy-coupling factor transporter ATP-binding protein EcfA2, Energy-coupling factor transporter transmembrane protein EcfT, ...
著者Zhang, M, Bao, Z, Zhao, Q, Guo, H, Xu, K, Zhang, P.
登録日2014-09-27
公開日2014-12-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.232 Å)
主引用文献Structure of a pantothenate transporter and implications for ECF module sharing and energy coupling of group II ECF transporters.
Proc.Natl.Acad.Sci.USA, 111, 2014
5ZGU
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BU of 5zgu by Molmil
Crystal structure of NDM-1 at pH7.0 (HEPES) with 2 molecules per asymmetric unit
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, HYDROXIDE ION, ...
著者Zhang, H, Hao, Q.
登録日2018-03-10
公開日2018-08-22
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Active-Site Conformational Fluctuations Promote the Enzymatic Activity of NDM-1.
Antimicrob. Agents Chemother., 62, 2018
7CU1
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CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE (THAL) IN COMPLEX WITH FAD and AMP
分子名称: ADENOSINE MONOPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase
著者Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
登録日2020-08-20
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
4NA9
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BU of 4na9 by Molmil
Factor VIIa in complex with the inhibitor 3'-amino-5'-[(2s,4r)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
分子名称: 3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid, CALCIUM ION, Coagulation factor VII heavy chain, ...
著者Wei, A.
登録日2013-10-21
公開日2014-02-12
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
J.Med.Chem., 57, 2014

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