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5YHW
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BU of 5yhw by Molmil
Crystal structure of Pig SAMHD1
分子名称: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, MAGNESIUM ION
著者Qin, X.H, Kong, J.
登録日2017-09-30
公開日2018-10-17
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural characterization and directed modification of Sus scrofa SAMHD1 reveal the mechanism underlying deoxynucleotide regulation.
Febs J., 286, 2019
3HIF
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BU of 3hif by Molmil
The crystal structure of apo wild type CAP at 3.6 A resolution.
分子名称: Catabolite gene activator
著者Steitz, T.A, Sharma, H, Wang, J, Kong, J, Yu, S.
登録日2009-05-19
公開日2009-09-08
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3.59 Å)
主引用文献Structure of apo-CAP reveals that large conformational changes are necessary for DNA binding.
Proc.Natl.Acad.Sci.USA, 106, 2009
3FWE
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BU of 3fwe by Molmil
Crystal Structure of the Apo D138L CAP mutant
分子名称: Catabolite gene activator, PROLINE
著者Sharma, H, Wang, J, Kong, J, Yu, S, Steitz, T.
登録日2009-01-17
公開日2009-09-08
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure of apo-CAP reveals that large conformational changes are necessary for DNA binding
Proc.Natl.Acad.Sci.USA, 106, 2009
8IX7
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BU of 8ix7 by Molmil
Functional significance of serine 13 in the active site of rice Phi-class glutathione S-transferase F3.
分子名称: GLUTATHIONE, glutathione transferase
著者Lee, W.C, Kong, K.H.
登録日2023-03-31
公開日2024-04-03
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Functional significance of serine 13 in the active site of rice Phi-class glutathione S-transferase F3.
to be published
3LON
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BU of 3lon by Molmil
HCV NS3-4a protease domain with ketoamide inhibitor narlaprevir
分子名称: (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, Genome polyprotein, ...
著者Prongay, A.J.
登録日2010-02-04
公開日2011-01-19
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Candidate selection and preclinical evaluation culminating in the discovery of Narlaprevir (SCH 900518): A potent, selective and orally efficacious second generation HCV NS3 serine protease inhibitor
To be Published
7REP
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BU of 7rep by Molmil
Crystal structure of an engineered variant of single-chain Penicillin G Acylase from Kluyvera cryocrescens (A1-Ac Rd3CHis)
分子名称: CALCIUM ION, Penicillin G acylase, phenylmethanesulfonic acid
著者Orth, P.
登録日2021-07-13
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.192 Å)
主引用文献A chemoenzymatic strategy for site-selective functionalization of native peptides and proteins.
Science, 376, 2022
7REO
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BU of 7reo by Molmil
Crystal structure of an engineered variant of single-chain Penicillin G Acylase from Kluyvera cryocrescens (global hydrolysis Rd3CHis)
分子名称: CALCIUM ION, Penicillin G Acylase
著者Orth, P.
登録日2021-07-13
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.812 Å)
主引用文献A chemoenzymatic strategy for site-selective functionalization of native peptides and proteins.
Science, 376, 2022
3C4C
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BU of 3c4c by Molmil
B-Raf Kinase in Complex with PLX4720
分子名称: B-Raf proto-oncogene serine/threonine-protein kinase, N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
著者Zhang, K.Y.J, Wang, W.
登録日2008-01-29
公開日2008-02-26
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.57 Å)
主引用文献Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity
Proc.Natl.Acad.Sci.Usa, 105, 2008
3C4E
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BU of 3c4e by Molmil
Pim-1 Kinase Domain in Complex with 3-aminophenyl-7-azaindole
分子名称: IMIDAZOLE, N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine, Proto-oncogene serine/threonine-protein kinase Pim-1
著者Zhang, K.Y.J, Wang, W.
登録日2008-01-29
公開日2008-02-26
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity
Proc.Natl.Acad.Sci.Usa, 105, 2008
3C4F
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BU of 3c4f by Molmil
FGFR TYROSINE KINASE DOMAIN IN COMPLEX WITH 3-(3-methoxybenzyl)-7-azaindole
分子名称: 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine, Basic fibroblast growth factor receptor 1
著者Zhang, K.Y.J, Wang, W.
登録日2008-01-29
公開日2008-02-26
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity
Proc.Natl.Acad.Sci.Usa, 105, 2008
4FK3
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BU of 4fk3 by Molmil
B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203
分子名称: N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide, Serine/threonine-protein kinase B-raf
著者Zhang, Y, Wang, W, Zhang, K.Y.J.
登録日2012-06-12
公開日2012-08-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity.
Proc.Natl.Acad.Sci.USA, 105, 2008
3P17
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BU of 3p17 by Molmil
Thrombin Inhibition by Pyridin Derivatives
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide, Hirudin variant-2, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2010-09-30
公開日2011-11-02
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin.
J.Mol.Biol., 418, 2012
3QTV
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BU of 3qtv by Molmil
Thrombin Inhibition by Pyridin Derivatives
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-02-23
公開日2012-02-29
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
3QWC
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BU of 3qwc by Molmil
Thrombin Inhibition by Pyridin Derivatives
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-02-28
公開日2012-03-14
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
3SV2
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BU of 3sv2 by Molmil
Human Thrombin In Complex With UBTHR105
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-07-12
公開日2012-06-20
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
3QX5
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BU of 3qx5 by Molmil
Thrombin Inhibition by Pyridin Derivatives
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-03-01
公開日2012-03-07
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
3SI4
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BU of 3si4 by Molmil
Human Thrombin In Complex With UBTHR104
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-06-17
公開日2012-06-20
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
3SHA
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BU of 3sha by Molmil
Human Thrombin In Complex With UBTHR97
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-06-16
公開日2012-06-20
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
3SHC
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BU of 3shc by Molmil
Human Thrombin In Complex With UBTHR101
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide, Hirudin variant-2, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-06-16
公開日2012-06-20
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
3SI3
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BU of 3si3 by Molmil
Human Thrombin In Complex With UBTHR103
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-06-17
公開日2012-06-20
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
3QTO
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BU of 3qto by Molmil
Thrombin Inhibition by Pyridin Derivatives
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-02-23
公開日2012-02-29
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
4X0R
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BU of 4x0r by Molmil
Crystal structure of human MxB stalk domain
分子名称: Interferon-induced GTP-binding protein Mx2
著者Yu, X.-F, Xie, W.
登録日2014-11-23
公開日2014-12-10
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.905 Å)
主引用文献Structural insight into the assembly of human anti-HIV dynamin-like protein MxB/Mx2.
Biochem.Biophys.Res.Commun., 456, 2015
7CUT
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BU of 7cut by Molmil
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with Z-VAD-FMK
分子名称: 3C protein, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Lu, M, Yang, H.T, Wang, Z.Y, Zhao, Y, Xing, Y.F.
登録日2020-08-24
公開日2021-06-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Identification of proteasome and caspase inhibitors targeting SARS-CoV-2 M pro .
Signal Transduct Target Ther, 6, 2021
7CUU
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BU of 7cuu by Molmil
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with MG132
分子名称: 3C protein, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Lu, M, Yang, H.T, Wang, Z.Y, Zhao, Y, Xing, Y.F.
登録日2020-08-24
公開日2021-06-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Identification of proteasome and caspase inhibitors targeting SARS-CoV-2 M pro .
Signal Transduct Target Ther, 6, 2021

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