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5WWD
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BU of 5wwd by Molmil
Crystal structure of AtNUDX1
分子名称: AMMONIUM ION, GLYCEROL, MAGNESIUM ION, ...
著者Liu, J, Guan, Z, Yan, L, Zou, T, Yin, P.
登録日2016-12-31
公開日2017-11-15
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.386 Å)
主引用文献Structural Insights into the Substrate Recognition Mechanism of Arabidopsis GPP-Bound NUDX1 for Noncanonical Monoterpene Biosynthesis.
Mol Plant, 11, 2018
5WY6
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BU of 5wy6 by Molmil
Crystal structure of AtNUDX1 (E56A)
分子名称: DI(HYDROXYETHYL)ETHER, GLYCEROL, Nudix hydrolase 1, ...
著者Liu, J, Guan, Z, Yan, L, Zou, T, Yin, P.
登録日2017-01-11
公開日2017-11-15
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.779 Å)
主引用文献Structural Insights into the Substrate Recognition Mechanism of Arabidopsis GPP-Bound NUDX1 for Noncanonical Monoterpene Biosynthesis.
Mol Plant, 11, 2018
2ZDK
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BU of 2zdk by Molmil
Exploring Trypsin S3 Pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ...
著者Baum, B, Brandt, T, Heine, A, Klebe, G.
登録日2007-11-26
公開日2008-10-14
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
2ZDV
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BU of 2zdv by Molmil
Exploring Thrombin S1 pocket
分子名称: D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2007-11-29
公開日2008-10-28
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Exploring Thrombin S1 pocket
To be Published
2ZHE
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BU of 2zhe by Molmil
Exploring thrombin S3 pocket
分子名称: Hirudin variant-2, N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-02-04
公開日2009-02-10
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZDM
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BU of 2zdm by Molmil
Exploring trypsin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ...
著者Baum, B, Brandt, T, Heine, A, Klebe, G.
登録日2007-11-26
公開日2008-10-14
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
3FV4
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BU of 3fv4 by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Englert, L, Biela, A, Heine, A, Klebe, G.
登録日2009-01-15
公開日2010-02-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Biochim.Biophys.Acta, 1800, 2010
3FVP
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BU of 3fvp by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Englert, L, Biela, A, Heine, A, Klebe, G.
登録日2009-01-16
公開日2010-02-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Thermolysin inhibition
To be Published
2ZGX
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BU of 2zgx by Molmil
Thrombin Inhibition
分子名称: 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-01-28
公開日2008-12-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2ZFT
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BU of 2zft by Molmil
Exploring trypsin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-01-11
公開日2009-01-13
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
2ZHF
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BU of 2zhf by Molmil
Exploring thrombin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin variant-2, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-02-04
公開日2009-02-10
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZNK
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BU of 2znk by Molmil
Thrombin Inhibition
分子名称: D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-04-26
公開日2009-04-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
6JJ3
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BU of 6jj3 by Molmil
BRD4 in complex with 138A
分子名称: 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide, Bromodomain-containing protein 4
著者Xu, J, Chen, Y, Jiang, F, Zhu, J.
登録日2019-02-25
公開日2020-01-22
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.718 Å)
主引用文献Discovery of Benzo[cd]indol-2(1H)-ones and Pyrrolo[4,3,2-de]quinolin-2(1H)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis.
J.Med.Chem., 62, 2019
2ZDN
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BU of 2zdn by Molmil
Exploring trypsin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ...
著者Baum, B, Brandt, T, Heine, A, Klebe, G.
登録日2007-11-26
公開日2008-10-14
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
2ZFQ
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BU of 2zfq by Molmil
Exploring thrombin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide, BENZAMIDINE, GLYCEROL, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-01-10
公開日2009-01-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZIQ
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BU of 2ziq by Molmil
Thrombin Inhibition
分子名称: BENZAMIDINE, Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-02-20
公開日2009-01-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Understanding Thrombin Inhibition
To be Published
2ZFR
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BU of 2zfr by Molmil
Exploring thrombin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-01-10
公開日2009-01-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZFS
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BU of 2zfs by Molmil
Exploring trypsin S3 pocket
分子名称: CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-01-10
公開日2009-01-13
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
2ZHW
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BU of 2zhw by Molmil
Exploring thrombin S3 pocket
分子名称: Hirudin variant-2, N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-02-08
公開日2009-02-10
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZQ2
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BU of 2zq2 by Molmil
Exploring trypsin S3 pocket
分子名称: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-08-03
公開日2009-08-04
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
2ZDA
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BU of 2zda by Molmil
Exploring Thrombin S1 pocket
分子名称: D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2007-11-21
公開日2008-10-28
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2ZFP
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BU of 2zfp by Molmil
Thrombin Inibition
分子名称: 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-01-08
公開日2008-12-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2ZFF
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BU of 2zff by Molmil
Exploring Thrombin S1-pocket
分子名称: D-phenylalanyl-N-benzyl-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-01-04
公開日2008-12-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Exploring Thrombin S1-pocket
To be Published
2ZO3
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BU of 2zo3 by Molmil
Bisphenylic Thrombin Inhibitors
分子名称: Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-05-05
公開日2009-04-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2ZF0
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BU of 2zf0 by Molmil
Exploring Thrombin S1 Pocket
分子名称: D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2007-12-18
公開日2008-11-04
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Exploring Thrombin S1 pocket
To be Published

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