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3PLP
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BU of 3plp by Molmil
Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor
Descriptor: 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE, CALCIUM ION, Cationic trypsin, ...
Authors:Tziridis, A, Neumann, P, Braeuer, U, Kolenko, P, Stubbs, M.T.
Deposit date:2010-11-15
Release date:2011-12-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3PLK
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BU of 3plk by Molmil
Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor
Descriptor: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
Authors:Tziridis, A, Neumann, P, Braeuer, U, Kolenko, P, Stubbs, M.T.
Deposit date:2010-11-15
Release date:2011-12-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3PWC
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BU of 3pwc by Molmil
Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor
Descriptor: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2010-12-08
Release date:2011-12-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
6GBW
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BU of 6gbw by Molmil
Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide)
Descriptor: (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Sandner, A, Heine, A, Klebe, G.
Deposit date:2018-04-16
Release date:2019-04-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
7OX9
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BU of 7ox9 by Molmil
Target-bound SpCas9 complex with AAVS1 all-RNA guide
Descriptor: AAVS1 non-target DNA strand, AAVS1 target DNA strand, CRISPR-associated endonuclease Cas9/Csn1, ...
Authors:Pacesa, M, Donohoue, P, May, A.P, Jinek, M, Cameron, P.
Deposit date:2021-06-22
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells.
Mol.Cell, 81, 2021
6YD2
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BU of 6yd2 by Molmil
X-ray structure of furin in complex with the canavanine-based inhibitor 4-aminomethyl-phenylacetyl-canavanine-Tle-Arg-Amba
Descriptor: 4-aminomethyl-phenylacetyl-canavanine-Tle-Arg-Amba, CALCIUM ION, CHLORIDE ION, ...
Authors:Dahms, S.O.
Deposit date:2020-03-20
Release date:2021-02-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Basicity Makes the Difference: Improved Canavanine-Derived Inhibitors of the Proprotein Convertase Furin.
Acs Med.Chem.Lett., 12, 2021
4RYD
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BU of 4ryd by Molmil
X-ray structure of human furin in complex with the competitive inhibitor para-guanidinomethyl-Phac-R-Tle-R-Amba
Descriptor: CALCIUM ION, FORMIC ACID, Furin, ...
Authors:Dahms, S.O, Than, M.E.
Deposit date:2014-12-15
Release date:2015-05-27
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Novel Furin Inhibitors with Potent Anti-infectious Activity.
Chemmedchem, 10, 2015
1NPP
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BU of 1npp by Molmil
CRYSTAL STRUCTURE OF AQUIFEX AEOLICUS NUSG IN P2(1)
Descriptor: ISOPROPYL ALCOHOL, Transcription antitermination protein nusG
Authors:Knowlton, J.R, Bubunenko, M, Andrykovitch, M, Guo, W, Routzahn, K.M, Waugh, D.S, Court, D.L, Ji, X.
Deposit date:2003-01-18
Release date:2003-03-11
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Spring-Loaded State of NusG in Its Functional Cycle Is Suggested by X-ray Crystallography and Supported by Site-Directed Mutants
Biochemistry, 42, 2003
1NPR
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BU of 1npr by Molmil
CRYSTAL STRUCTURE OF AQUIFEX AEOLICUS NUSG IN C222(1)
Descriptor: Transcription antitermination protein nusG
Authors:Knowlton, J.R, Bubunenko, M, Andrykovitch, M, Guo, W, Routzhan, K.M, Waugh, D.S, Court, D.L, Ji, X.
Deposit date:2003-01-18
Release date:2003-03-11
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:A Spring-Loaded State of NusG in Its Functional Cycle Is Suggested by X-ray Crystallography and Supported by Site-Directed Mutants
Biochemistry, 42, 2003
6KK6
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BU of 6kk6 by Molmil
Crystal structure of Zika NS2B-NS3 protease with compound 16
Descriptor: 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, GLYCEROL, NS3 protease, ...
Authors:Quek, J.P.
Deposit date:2019-07-23
Release date:2020-06-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
6KK3
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BU of 6kk3 by Molmil
Crystal structure of Zika NS2B-NS3 protease with compound 4
Descriptor: 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine, Genome polyprotein
Authors:Quek, J.P.
Deposit date:2019-07-23
Release date:2020-06-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
6KK4
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BU of 6kk4 by Molmil
Crystal structure of Zika NS2B-NS3 protease with compound 9
Descriptor: 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine, GLYCEROL, NS3 protease, ...
Authors:Quek, J.P.
Deposit date:2019-07-23
Release date:2020-06-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
6KK5
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BU of 6kk5 by Molmil
Crystal structure of Zika NS2B-NS3 protease with compound 15
Descriptor: 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, Serine protease subunit NS2B
Authors:Quek, J.P.
Deposit date:2019-07-23
Release date:2020-06-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
6KK2
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BU of 6kk2 by Molmil
Crystal structure of Zika NS2B-NS3 protease with compound 2
Descriptor: 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B
Authors:Quek, J.P.
Deposit date:2019-07-23
Release date:2020-06-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
6KPQ
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BU of 6kpq by Molmil
Crystal structure of Zika NS2B-NS3 protease with compound 8
Descriptor: 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B
Authors:Quek, J.P.
Deposit date:2019-08-15
Release date:2020-06-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
8OYH
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BU of 8oyh by Molmil
X-ray structure of furin (PCSK3) in complex with Guanidinomethyl-Phac-Can-Tle-Can-6-(aminomethyl)-3-amino-isoindol
Descriptor: CALCIUM ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Dahms, S.O, Brandstetter, H.
Deposit date:2023-05-04
Release date:2024-03-13
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors.
Chemmedchem, 19, 2024
6EQW
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BU of 6eqw by Molmil
X-ray structure of the proprotein convertase furin bound with the competitive inhibitor 4-aminomethyl-phenylacetyl-Arg-Val-Arg-Amba
Descriptor: AMA-ARG-TBG-ARG-00S, CALCIUM ION, CHLORIDE ION, ...
Authors:Dahms, S.O, Than, M.E.
Deposit date:2017-10-16
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.994 Å)
Cite:X-ray Structures of the Proprotein Convertase Furin Bound with Substrate Analogue Inhibitors Reveal Substrate Specificity Determinants beyond the S4 Pocket.
Biochemistry, 57, 2018
6EQV
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BU of 6eqv by Molmil
X-ray structure of the proprotein convertase furin bound with the competitive inhibitor Phac-Cit-Val-Arg-Amba
Descriptor: CALCIUM ION, CHLORIDE ION, Furin, ...
Authors:Dahms, S.O, Than, M.E.
Deposit date:2017-10-16
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.895 Å)
Cite:X-ray Structures of the Proprotein Convertase Furin Bound with Substrate Analogue Inhibitors Reveal Substrate Specificity Determinants beyond the S4 Pocket.
Biochemistry, 57, 2018
3UPE
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BU of 3upe by Molmil
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Descriptor: 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid, CALCIUM ION, Cationic trypsin, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2011-11-18
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3UWI
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BU of 3uwi by Molmil
Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2011-12-02
Release date:2012-12-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3UQV
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BU of 3uqv by Molmil
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Descriptor: 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, Cationic trypsin, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2011-11-21
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3UY9
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BU of 3uy9 by Molmil
Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor
Descriptor: BENZAMIDINE, CALCIUM ION, CHLORIDE ION, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2011-12-06
Release date:2012-12-12
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3UNS
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BU of 3uns by Molmil
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Descriptor: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2011-11-16
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3UOP
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BU of 3uop by Molmil
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Descriptor: CALCIUM ION, CHLORIDE ION, Cationic trypsin, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2011-11-17
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3V13
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BU of 3v13 by Molmil
Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor
Descriptor: 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, CHLORIDE ION, ...
Authors:Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T.
Deposit date:2011-12-09
Release date:2012-12-12
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014

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数据于2024-06-26公开中

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