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PDB: 48 件
1OCN
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BU of 1ocn by Molmil
Mutant D416A of the CELLOBIOHYDROLASE CEL6A FROM HUMICOLA INSOLENS in complex with a cellobio-derived isofagomine at 1.3 angstrom resolution
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, CALCIUM ION, ...
著者Varrot, A, Macdonald, J, Stick, R.V, Pell, G, Gilbert, H.J, Davies, G.J.
登録日2003-02-09
公開日2003-05-22
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Distortion of a Cellobio-Derived Isofagomine Highlights the Potential Conformational Itinerary of Inverting Beta-Glucosidases
Chem.Commun.(Camb.), 21, 2003
1OD0
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BU of 1od0 by Molmil
Family 1 b-glucosidase from Thermotoga maritima
分子名称: BETA-GLUCOSIDASE A
著者Gloster, T, Zechel, D.L, Boraston, A.B, Boraston, C.M, Macdonald, J.M, Tilbrook, D.M, Stick, R.V, Davies, G.J.
登録日2003-02-12
公開日2003-03-06
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Iminosugar Glycosidase Inhibitors: Structural and Thermodynamic Dissection of the Binding of Isofagomine and 1-Deoxynojirimycin to Beta-Glucosidases
J.Am.Chem.Soc., 125, 2003
1OIN
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BU of 1oin by Molmil
Family 1 b-glucosidase from Thermotoga maritima
分子名称: 2-deoxy-2-fluoro-alpha-D-glucopyranose, BETA-GLUCOSIDASE A
著者Gloster, T, Zechel, D.L, Boraston, A.B, Boraston, C.M, Macdonald, J.M, Tilbrook, D.M, Stick, R.V, Davies, G.J.
登録日2003-06-19
公開日2003-11-25
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Iminosugar Glycosidase Inhibitors: Structural and Thermodynamic Dissection of the Binding of Isofagomine and 1-Deoxynojirimycin to Beta-Glucosidases
J.Am.Chem.Soc., 125, 2003
2BVD
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BU of 2bvd by Molmil
HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATALYSIS ON DIFFERENT POLYSACCHARIDES. STRUCTURE AND ACTIVITY OF A CLOSTRIDIUM THERMOCELLUM LICHENASE, CtLIC26A
分子名称: (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside, ENDOGLUCANASE H
著者Taylor, E.J, Goyal, A, Guerreiro, C.I.P.D, Prates, J.A.M, Money, V.A, Ferry, N, Morland, C, Planas, A, Macdonald, J.A, Stick, R.V, Gilbert, H.J, Fontes, C.M.G.A, Davies, G.J.
登録日2005-06-27
公開日2005-06-30
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献How Family 26 Glycoside Hydrolases Orchestrate Catalysis on Different Polysaccharides: Structure and Activity of a Clostridium Thermocellum Lichenase, Ctlic26A.
J.Biol.Chem., 280, 2005
2BV9
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BU of 2bv9 by Molmil
HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATALYSIS ON DIFFERENT POLYSACCHARIDES. STRUCTURE AND ACTIVITY OF A CLOSTRIDIUM THERMOCELLUM LICHENASE, CtLIC26A
分子名称: ENDOGLUCANASE H
著者Taylor, E.J, Goyal, A, Guerreiro, C.I.P.D, Prates, J.A.M, Money, V.A, Ferry, N, Morland, C, Planas, A, Macdonald, J.A, Stick, R.V, Gilbert, H.J, Fontes, C.M.G.A, Davies, G.J.
登録日2005-06-23
公開日2005-06-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献How Family 26 Glycoside Hydrolases Orchestrate Catalysis on Different Polysaccharides: Structure and Activity of a Clostridium Thermocellum Lichenase, Ctlic26A.
J.Biol.Chem., 280, 2005
7LMI
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BU of 7lmi by Molmil
SARS-CoV-1 3CLPro in complex with N-(4-(1H-pyrazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
分子名称: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL
著者Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
登録日2021-02-05
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.707 Å)
主引用文献Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMD
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BU of 7lmd by Molmil
SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide
分子名称: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase
著者Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R.
登録日2021-02-05
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LME
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BU of 7lme by Molmil
SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide
分子名称: 3C-like proteinase, ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
著者Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R.
登録日2021-02-05
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMH
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BU of 7lmh by Molmil
SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(4-(pyridin-3-yl)phenyl)-N-(thiophen-3-ylmethyl)acetamide
分子名称: 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL
著者Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
登録日2021-02-05
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMJ
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BU of 7lmj by Molmil
SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-(4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl)acetamide
分子名称: 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ...
著者Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
登録日2021-02-05
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.686 Å)
主引用文献Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMF
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BU of 7lmf by Molmil
SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide
分子名称: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase
著者Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R.
登録日2021-02-05
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMG
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BU of 7lmg by Molmil
SARS-CoV-1 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
分子名称: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ...
著者Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
登録日2021-02-05
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
2K3S
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BU of 2k3s by Molmil
HADDOCK-derived structure of the CH-domain of the smoothelin-like 1 complexed with the C-domain of apocalmodulin
分子名称: Calmodulin, Smoothelin-like protein 1
著者Ishida, H, Borman, M.A, Ostrander, J, Vogel, H.J, MacDonald, J.A.
登録日2008-05-15
公開日2008-05-27
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution structure of the calponin homology (CH) domain from the smoothelin-like 1 protein: a unique apocalmodulin-binding mode and the possible role of the C-terminal type-2 CH-domain in smooth muscle relaxation.
J.Biol.Chem., 283, 2008
2JV9
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BU of 2jv9 by Molmil
The Solution Structure of Calponin Homology Domain from Smoothelin-like 1
分子名称: Smoothelin-like 1
著者Ishida, H, Vogel, H.J, MacDonald, J.A.
登録日2007-09-12
公開日2008-05-27
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution Structure of the Calponin Homology (CH) Domain from the Smoothelin-like 1 Protein: A UNIQUE APOCALMODULIN-BINDING MODE AND THE POSSIBLE ROLE OF THE C-TERMINAL TYPE-2 CH-DOMAIN IN SMOOTH MUSCLE RELAXATION.
J.Biol.Chem., 283, 2008
5DRA
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BU of 5dra by Molmil
t3284 loop variant of beta1
分子名称: 3beta1
著者Kabasakal, B.V, MacDonald, J.T, Murray, W.W.
登録日2015-09-15
公開日2016-08-31
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Synthetic beta-solenoid proteins with the fragment-free computational design of a beta-hairpin extension.
Proc.Natl.Acad.Sci.USA, 113, 2016
5DZB
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BU of 5dzb by Molmil
6beta1
分子名称: 6beta1
著者Kabasakal, B.V, MacDonald, J.T, Murray, W.W.
登録日2015-09-25
公開日2016-08-31
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.33 Å)
主引用文献Synthetic beta-solenoid proteins with the fragment-free computational design of a beta-hairpin extension.
Proc.Natl.Acad.Sci.USA, 113, 2016
5DQA
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BU of 5dqa by Molmil
t3284 loop variant of beta1
分子名称: t3284
著者Kabasakal, B.V, MacDonald, J.T, Murray, W.W.
登録日2015-09-14
公開日2016-08-31
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (3.27 Å)
主引用文献Synthetic beta-solenoid proteins with the fragment-free computational design of a beta-hairpin extension.
Proc.Natl.Acad.Sci.USA, 113, 2016
4B5G
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BU of 4b5g by Molmil
Substrate bound Neisseria AP endonuclease in absence of metal ions (crystal form 2)
分子名称: 5'-D(*CP*GP*AP*TP*GP*GP*GP*TP*AP*GP*CP)-3', 5'-D(*GP*CP*TP*AP*CP*(3DR)P*CP*AP*TP*CP*GP)-3', EXODEOXYRIBONUCLEASE
著者Lu, D, Silhan, J, MacDonald, J.T, Carpenter, E.P, Jensen, K, Tang, C.M, Baldwin, G.S, Freemont, P.S.
登録日2012-08-03
公開日2012-10-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Structural basis for the recognition and cleavage of abasic DNA in Neisseria meningitidis.
Proc. Natl. Acad. Sci. U.S.A., 109, 2012
4B5M
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BU of 4b5m by Molmil
Neisseria AP endonuclease bound to the substrate with a cytosine orphan base
分子名称: 5'-D(*3DRP*CP*AP*TP*CP*GP)-3', 5'-D(*CP*GP*AP*TP*GP*CP*GP*TP*AP*GP*CP)-3', 5'-D(*GP*CP*TP*AP*CP)-3', ...
著者Lu, D, Silhan, J, MacDonald, J.T, Carpenter, E.P, Jensen, K, Tang, C.M, Baldwin, G.S, Freemont, P.S.
登録日2012-08-06
公開日2012-10-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.758 Å)
主引用文献Structural basis for the recognition and cleavage of abasic DNA in Neisseria meningitidis.
Proc. Natl. Acad. Sci. U.S.A., 109, 2012
4B5J
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BU of 4b5j by Molmil
Neisseria AP endonuclease bound to the substrate with an orphan Adenine base
分子名称: 5'-D(*CP*GP*AP*TP*GP*AP*GP*TP*AP*GP*CP)-3', 5'-D(*GP*CP*TP*AP*CP*(3DR)P*CP*AP*TP*CP*GP)-3', PUTATIVE EXODEOXYRIBONUCLEASE
著者Lu, D, Silhan, J, MacDonald, J.T, Carpenter, E.P, Jensen, K, Tang, C.M, Baldwin, G.S, Freemont, P.S.
登録日2012-08-03
公開日2012-10-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural basis for the recognition and cleavage of abasic DNA in Neisseria meningitidis.
Proc. Natl. Acad. Sci. U.S.A., 109, 2012
4B5H
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BU of 4b5h by Molmil
Substate bound inactive mutant of Neisseria AP endonuclease in presence of metal ions
分子名称: 5'-D(*CP*GP*AP*TP*GP*GP*GP*TP*AP*GP*CP)-3', 5'-D(*GP*CP*TP*AP*CP*3DRP*CP*AP*TP*CP*GP)-3', MANGANESE (II) ION, ...
著者Lu, D, Silhan, J, MacDonald, J.T, Carpenter, E.P, Jensen, K, Tang, C.M, Baldwin, G.S, Freemont, P.S.
登録日2012-08-03
公開日2012-10-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Structural basis for the recognition and cleavage of abasic DNA in Neisseria meningitidis.
Proc. Natl. Acad. Sci. U.S.A., 109, 2012
4B5F
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BU of 4b5f by Molmil
Substrate bound Neisseria AP endonuclease in absence of metal ions (crystal form 1)
分子名称: 5'-D(*CP*GP*AP*TP*CP*GP*GP*TP*AP*GP*CP)-3', 5'-D(*GP*CP*TP*AP*CP*3DRP*GP*AP*TP*CP*GP)-3', PUTATIVE EXODEOXYRIBONUCLEASE
著者Lu, D, Silhan, J, MacDonald, J.T, Carpenter, E.P, Jensen, K, Tang, C.M, Baldwin, G.S, Freemont, P.S.
登録日2012-08-03
公開日2012-10-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.005 Å)
主引用文献Structural basis for the recognition and cleavage of abasic DNA in Neisseria meningitidis.
Proc. Natl. Acad. Sci. U.S.A., 109, 2012
4B5I
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BU of 4b5i by Molmil
Product complex of Neisseria AP endonuclease in presence of metal ions
分子名称: 5'-D(*3DRP*CP*AP*TP*CP*GP)-3', 5'-D(*CP*GP*AP*TP*GP*GP*GP*TP*AP*GP*CP)-3', 5'-D(*GP*CP*TP*AP*CP)-3', ...
著者Lu, D, Silhan, J, MacDonald, J.T, Carpenter, E.P, Jensen, K, Tang, C.M, Baldwin, G.S, Freemont, P.S.
登録日2012-08-03
公開日2012-10-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.555 Å)
主引用文献Structural basis for the recognition and cleavage of abasic DNA in Neisseria meningitidis.
Proc. Natl. Acad. Sci. U.S.A., 109, 2012
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