1QUR
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5K0H
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3UTU
| High affinity inhibitor of human thrombin | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Steinmetzer, T, Heine, A, Klebe, G. | Deposit date: | 2011-11-26 | Release date: | 2012-08-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling Chemmedchem, 7, 2012
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4MTB
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7PFZ
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2YOL
| West Nile Virus NS2B-NS3 protease in complex with 3,4- dichlorophenylacetyl-Lys-Lys-GCMA | Descriptor: | (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide, CHLORIDE ION, NICKEL (II) ION, ... | Authors: | Hammamy, M.Z, Haase, C, Hammami, M, Hilgenfeld, R, Steinmetzer, T. | Deposit date: | 2012-10-25 | Release date: | 2013-03-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Development and Characterization of New Peptidomimetic Inhibitors of the West Nile Virus Ns2B-Ns3 Protease. Chemmedchem, 8, 2013
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5EG4
| BOVINE TRYPSIN IN COMPLEX WITH CYCLIC INHIBITOR | Descriptor: | (13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide, ACETATE ION, ... | Authors: | Knoerlein, A, Wagner, S, Heine, A, Steinmetzer, T, Klebe, G. | Deposit date: | 2015-10-26 | Release date: | 2016-07-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines. J.Med.Chem., 59, 2016
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3EQ0
| Thrombin Inhibitor | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G, Steinmetzer, T. | Deposit date: | 2008-09-30 | Release date: | 2009-08-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Thrombin Inhibition To be Published
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6Y3B
| Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2110 | Descriptor: | 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-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, Genome polyprotein, ... | Authors: | Huber, S, Heine, A, Steinmetzer, T. | Deposit date: | 2020-02-18 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem, 15, 2020
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7O55
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7OC2
| Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2295 | Descriptor: | Cyclic 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE-(7-3)-7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE-(7-19)-N-ACETYL-L-CYSTEINE-(8-25)-[3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID-()-(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID), Serine protease NS3, Serine protease subunit NS2B | Authors: | Huber, S, Heine, A, Steinmetzer, T. | Deposit date: | 2021-04-25 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
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7O2M
| Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2289 | Descriptor: | 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine, Genome polyprotein | Authors: | Huber, S, Heine, A, Steinmetzer, T. | Deposit date: | 2021-03-30 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
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7OBV
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7PFQ
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7PFY
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7PG1
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7PGC
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1EB1
| Complex structure of human thrombin with N-methyl-arginine inhibitor | Descriptor: | 3-CYCLOHEXYL-D-ALANYL-L-PROLYL-N~2~-METHYL-L-ARGININE, PEPTIDE INHIBITOR, THROMBIN HEAVY CHAIN, ... | Authors: | Friedrich, R, Steinmetzer, T, Bode, W. | Deposit date: | 2001-07-18 | Release date: | 2002-01-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Methyl Group of N(Alpha)(Me)Arg-Containing Peptides Disturbs the Active-Site Geometry of Thrombin, Impairing Efficient Cleavage J.Mol.Biol., 316, 2002
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7ZNO
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7ZYS
| Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2227 | Descriptor: | 1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B | Authors: | Huber, S, Steinmetzer, T. | Deposit date: | 2022-05-25 | Release date: | 2022-07-13 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease. Arch Pharm, 2024
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7ZLD
| Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Inhibitor MI-2223 | Descriptor: | (2~{S})-2-[2-[3-(aminomethyl)phenyl]ethanoylamino]-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-[[(5~{R})-6-azanyl-5-carbamimidamido-6-oxidanylidene-hexyl]amino]-1-oxidanylidene-hexan-2-yl]hexanamide, Serine protease NS3, Serine protease subunit NS2B | Authors: | Huber, S, Steinmetzer, T. | Deposit date: | 2022-04-14 | Release date: | 2022-12-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Thermodynamic characterization of a macrocyclic Zika virus NS2B/NS3 protease inhibitor and its acyclic analogs. Arch Pharm, 356, 2023
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7ZLC
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7ZMI
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7ZQF
| Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2206 | Descriptor: | 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-[(3-azanyl-4-oxidanyl-phenyl)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, Serine protease NS3, ... | Authors: | Huber, S, Steinmetzer, T. | Deposit date: | 2022-04-29 | Release date: | 2023-03-22 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease. Arch Pharm, 2024
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7ZQ1
| Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2205 | Descriptor: | 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(1H-indol-3-ylmethyl)-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, Serine protease NS3, Serine protease subunit NS2B | Authors: | Huber, S, Steinmetzer, T. | Deposit date: | 2022-04-29 | Release date: | 2023-03-22 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease. Arch Pharm, 2024
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