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3NK6
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BU of 3nk6 by Molmil
Structure of the Nosiheptide-resistance methyltransferase
分子名称: 23S rRNA methyltransferase
著者Yang, H, Wang, Z, Shen, Y, Wang, P, Murchie, A, Xu, Y.
登録日2010-06-18
公開日2010-07-21
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal Structure of the Nosiheptide-Resistance Methyltransferase of Streptomyces actuosus
Biochemistry, 49, 2010
3O64
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Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides
分子名称: (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide, CALCIUM ION, ISOPROPYL ALCOHOL, ...
著者Orth, P.
登録日2010-07-28
公開日2011-04-20
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献2-(2-Aminothiazol-4-yl)pyrrolidine-based tartrate diamides as potent, selective and orally bioavailable TACE inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3NK7
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BU of 3nk7 by Molmil
Structure of the Nosiheptide-resistance methyltransferase S-adenosyl-L-methionine Complex
分子名称: 23S rRNA methyltransferase, S-ADENOSYLMETHIONINE
著者Yang, H, Wang, Z, Shen, Y, Wang, P, Murchie, A, Xu, Y.
登録日2010-06-18
公開日2010-07-21
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal Structure of the Nosiheptide-Resistance Methyltransferase of Streptomyces actuosus
Biochemistry, 49, 2010
4ZUH
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BU of 4zuh by Molmil
Complex structure of PEDV 3CLpro mutant (C144A) with a peptide substrate.
分子名称: PEDV 3C-Like protease, peptide substrate SAVLQSGF
著者Ye, G, Fu, Z.F, Peng, G.Q.
登録日2015-05-16
公開日2016-06-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.394 Å)
主引用文献Structural basis for the dimerization and substrate recognition specificity of porcine epidemic diarrhea virus 3C-like protease.
Virology, 494, 2016
3H2X
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BU of 3h2x by Molmil
Crystal Structure of The Human Lymphoid Tyrosine Phosphatase Catalytic Domain
分子名称: PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 22
著者Tsai, S.J, Sen, U.
登録日2009-04-14
公開日2009-06-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structure of the human lymphoid tyrosine phosphatase catalytic domain: insights into redox regulation .
Biochemistry, 48, 2009
7FEJ
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BU of 7fej by Molmil
Complex of FMDV A/AF/72 and bovine neutralizing scFv antibody R55
分子名称: A/AF/72 VP1, A/AF/72 VP2, A/AF/72 VP3, ...
著者He, Y, Li, K, Lou, Z.
登録日2021-07-20
公開日2021-09-29
最終更新日2022-02-16
実験手法ELECTRON MICROSCOPY (3.91 Å)
主引用文献Structures of Foot-and-Mouth Disease Virus with Bovine Neutralizing Antibodies Reveal the Determinant of Intraserotype Cross-Neutralization.
J.Virol., 95, 2021
7FEI
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BU of 7fei by Molmil
Complex of FMDV A/WH/CHA/09 and bovine neutralizing scFv antibody R55
分子名称: Capsid protein VP0, IG HEAVY CHAIN VARIABLE REGION, IG LAMDA CHAIN VARIABLE REGION
著者He, Y, Li, K, Lou, Z.
登録日2021-07-20
公開日2021-09-29
最終更新日2022-02-16
実験手法ELECTRON MICROSCOPY (3.91 Å)
主引用文献Structures of Foot-and-Mouth Disease Virus with Bovine Neutralizing Antibodies Reveal the Determinant of Intraserotype Cross-Neutralization.
J.Virol., 95, 2021
8W4V
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BU of 8w4v by Molmil
Crystal structure of human HSP90 in complex with compound 4
分子名称: 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol, Heat shock protein HSP 90-alpha, MAGNESIUM ION
著者Xu, C, Zhang, X.L, Bai, F.
登録日2023-08-25
公開日2024-04-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Accurate Characterization of Binding Kinetics and Allosteric Mechanisms for the HSP90 Chaperone Inhibitors Using AI-Augmented Integrative Biophysical Studies.
Jacs Au, 4, 2024
6WY5
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BU of 6wy5 by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-37 A.K.A 7-(1-phenyl-3-(((1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl)amino)propyl)-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ...
著者Khan, J.A.
登録日2020-05-12
公開日2020-10-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.898 Å)
主引用文献Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
8W8K
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BU of 8w8k by Molmil
Crystal structures of HSP90 and the compound Ganetespid in the "closed" conformation
分子名称: 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Heat shock protein HSP 90-alpha, MAGNESIUM ION
著者Xu, C, Zhang, X.L, Bai, F.
登録日2023-09-03
公開日2024-04-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Accurate Characterization of Binding Kinetics and Allosteric Mechanisms for the HSP90 Chaperone Inhibitors Using AI-Augmented Integrative Biophysical Studies.
Jacs Au, 4, 2024
6NKH
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BU of 6nkh by Molmil
Structure of MalC Reductase/Diels-Alderase from Malbranchea aurantiaca
分子名称: Short chain dehydrogenase
著者Dan, Q, Newmister, S.A, Smith, J.L, Sherman, D.H.
登録日2019-01-07
公開日2019-10-09
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Nat.Chem., 11, 2019
6NKK
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BU of 6nkk by Molmil
Structure of PhqE Reductase/Diels-Alderase from Penicillium fellutanum in complex with NADP+ and premalbrancheamide
分子名称: (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Short chain dehydrogenase
著者Newmister, S.A, Dan, Q, Smith, J.L, Sherman, D.H.
登録日2019-01-07
公開日2019-10-09
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.299 Å)
主引用文献Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Nat.Chem., 11, 2019
6WY0
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BU of 6wy0 by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ...
著者Khan, J.A.
登録日2020-05-12
公開日2020-10-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.799 Å)
主引用文献Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6WY7
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BU of 6wy7 by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-41 A.K.A 7-[1-phenyl-3-({4-phenylbicyclo[2.2.2]octan-1-yl}amino)propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
著者Khan, J.A.
登録日2020-05-12
公開日2020-10-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.089 Å)
主引用文献Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6WXZ
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BU of 6wxz by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-29 A.K.A 7-(1,2-DIPHENYLETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
著者Khan, J.A.
登録日2020-05-12
公開日2020-10-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.226 Å)
主引用文献Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6NKI
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BU of 6nki by Molmil
Structure of PhqB Reductase Domain from Penicillium fellutanum
分子名称: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NRPS
著者Dan, Q, Newmister, S.A, Smith, J.L, Sherman, D.H.
登録日2019-01-07
公開日2019-10-09
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Nat.Chem., 11, 2019
6NKM
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BU of 6nkm by Molmil
Structure of PhqE D166N Reductase/Diels-Alderase from Penicillium fellutanum in complex with NADP+ and substrate
分子名称: 3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Short chain dehydrogenase
著者Newmister, S.A, Dan, Q, Smith, J.L, Sherman, D.H.
登録日2019-01-07
公開日2019-10-09
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.896 Å)
主引用文献Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Nat.Chem., 11, 2019
6WYD
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BU of 6wyd by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-12 (AKA; 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyrid
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
著者Khan, J.A.
登録日2020-05-12
公開日2020-10-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
5W2A
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BU of 5w2a by Molmil
Structure of human DNA polymerase kappa in complex with Lucidin-derived DNA adduct and incoming dCMPNPP
分子名称: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*AP*TP*GP*(LDG)P*CP*TP*GP*AP*TP*CP*CP*GP*C)-3'), DNA (5'-D(P*GP*CP*GP*GP*AP*TP*CP*AP*G)-3'), ...
著者Jha, V.K, Ling, H.
登録日2017-06-06
公開日2017-10-18
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Mechanism of Error-Free DNA Replication Past Lucidin-Derived DNA Damage by Human DNA Polymerase kappa.
Chem. Res. Toxicol., 30, 2017
5W2C
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BU of 5w2c by Molmil
Structure of human DNA polymerase kappa in complex with Lucidin-derived DNA adduct and incoming dAMPNPP
分子名称: 1,2-ETHANEDIOL, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, DI(HYDROXYETHYL)ETHER, ...
著者Jha, V.K, Ling, H.
登録日2017-06-06
公開日2017-10-18
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Mechanism of Error-Free DNA Replication Past Lucidin-Derived DNA Damage by Human DNA Polymerase kappa.
Chem. Res. Toxicol., 30, 2017
3JVH
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BU of 3jvh by Molmil
Crystal structure of 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase from Burkholderia pseudomallei with FOL fragment 8395
分子名称: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 5-[(pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide, GLYCEROL, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2009-09-16
公開日2009-09-29
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei.
J Struct Funct Genomics, 12, 2011
6XDB
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BU of 6xdb by Molmil
Crystal structure of IRE1a in complex with G-6904
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
著者Wallweber, H.A, Weiru, W.
登録日2020-06-10
公開日2021-04-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
6XDF
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Crystal structure of IRE1a in complex with G-4100
分子名称: 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide, SODIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1
著者Steinbacher, S, Wang, W.
登録日2020-06-10
公開日2021-04-21
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.54 Å)
主引用文献Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
6XDD
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Crystal structure of IRE1 in complex with G-3053
分子名称: 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
著者Ackerly-Wallweber, H, Wang, W.
登録日2020-06-10
公開日2021-04-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
5WDJ
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CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-6 AKA 7-(BENZYLOXY)-1H-[1,2, 3]TRIAZOLO[4,5-D]PYRIMIDIN-5-AMINE
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, CALCIUM ION, ...
著者Khan, J.A.
登録日2017-07-05
公開日2018-04-18
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Triazolopyrimidines identified as reversible myeloperoxidase inhibitors.
Medchemcomm, 8, 2017

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