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1QUR
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BU of 1qur by Molmil
HUMAN ALPHA-THROMBIN IN COMPLEX WITH BIVALENT, BENZAMIDINE-BASED SYNTHETIC INHIBITOR
Descriptor: BIVALENT INHIBITOR (BZA-2 HIRULOG), HUMAN THROMBIN (ALPHA CHAIN), HUMAN THROMBIN (BETA CHAIN)
Authors:Renatus, M, Steinmetzer, T.
Deposit date:1999-07-02
Release date:1999-10-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and evaluation of novel bivalent thrombin inhibitors based on amidinophenylalanines.
Eur.J.Biochem., 265, 1999
3UTU
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BU of 3utu by Molmil
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
5K0H
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BU of 5k0h by Molmil
Human factor Xa in complex with synthetic inhibitor benzylsulfonyl-dSer(Benzyl)-Gly-4-amidinobenzylamide
Descriptor: CALCIUM ION, Coagulation factor X, O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
Authors:Steinmetzer, T.
Deposit date:2016-05-17
Release date:2016-07-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:New substrate analogue inhibitors of factor Xa containing 4-amidinobenzylamide as P1 residue: part 1.
Medicinal Chemistry, 2, 2006
1EB1
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BU of 1eb1 by Molmil
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
7ZLD
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BU of 7zld by Molmil
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
7ZMI
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BU of 7zmi by Molmil
Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Inhibitor MI-2113
Descriptor: (2~{R})-6-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid, Serine protease NS3, Serine protease subunit NS2B
Authors:Huber, S, Steinmetzer, T.
Deposit date:2022-04-19
Release date:2022-12-28
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Thermodynamic characterization of a macrocyclic Zika virus NS2B/NS3 protease inhibitor and its acyclic analogs.
Arch Pharm, 356, 2023
7ZLC
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BU of 7zlc by Molmil
Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Inhibitor MI-2224
Descriptor: (2~{S})-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-(5-carbamimidamidopentylamino)-1-oxidanylidene-hexan-2-yl]-2-(propanoylamino)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 (1.75 Å)
Cite:Thermodynamic characterization of a macrocyclic Zika virus NS2B/NS3 protease inhibitor and its acyclic analogs.
Arch Pharm, 356, 2023
7ZPD
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BU of 7zpd by Molmil
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2293
Descriptor: 1-[(8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(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, Serine protease NS3, Serine protease subunit NS2B
Authors:Huber, S, Steinmetzer, T.
Deposit date:2022-04-27
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2293
To Be Published
7ZYS
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BU of 7zys by Molmil
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:2024-01-31
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2227
To Be Published
2YOL
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BU of 2yol by Molmil
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
6Y3B
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BU of 6y3b by Molmil
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
5EG4
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BU of 5eg4 by Molmil
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
3EQ0
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BU of 3eq0 by Molmil
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
7ZNO
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BU of 7zno by Molmil
Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Boronate Inhibitor MI-2270
Descriptor: Serine protease NS3, Serine protease subunit NS2B, [(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid
Authors:Huber, S, Heine, A, Steinmetzer, T.
Deposit date:2022-04-21
Release date:2022-06-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Boroleucine-Derived Covalent Inhibitors of the ZIKV Protease.
Chemmedchem, 18, 2023
1VJA
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BU of 1vja by Molmil
Urokinase Plasminogen Activator B-Chain-JT463 Complex
Descriptor: N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)METHYL]BENZYL}SERINAMIDE, SULFATE ION, plasminogen activator, ...
Authors:Schweinitz, A, Steinmetzer, T, Banke, I.J, Arlt, M.J.E, Stuerzebecher, A, Schuster, O, Geissler, A, Giersiefen, H, Zeslawska, E, Jacob, U, Kruger, A, Stuerzebecher, J.
Deposit date:2004-02-03
Release date:2004-06-22
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design of novel and selective inhibitors of urokinase-type plasminogen activator with improved pharmacokinetic properties for use as antimetastatic agents
J.Biol.Chem., 279, 2004
1VJ9
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BU of 1vj9 by Molmil
Urokinase Plasminogen Activator B-Chain-JT464 Complex
Descriptor: N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-O-BENZYL-L-SERINAMIDE, SULFATE ION, plasminogen activator, ...
Authors:Schweinitz, A, Steinmetzer, T, Banke, I.J, Arlt, M.J.E, Stuerzebecher, A, Schuster, O, Geissler, A, Giersiefen, H, Zeslawska, E, Jacob, U, Kruger, A, Stuerzebecher, J.
Deposit date:2004-02-03
Release date:2004-06-22
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design of novel and selective inhibitors of urokinase-type plasminogen activator with improved pharmacokinetic properties for use as antimetastatic agents
J.Biol.Chem., 279, 2004
6T89
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BU of 6t89 by Molmil
Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ...
Authors:Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O.
Deposit date:2019-10-24
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
6T9U
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BU of 6t9u by Molmil
Bovine Trypsine in complex with the synthetic inhibitor (S)-3'-(N-(1-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl)sulfamoyl)-[1,1'-biphenyl]-3-carboximidamide (MI-490)
Descriptor: 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ...
Authors:Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T.
Deposit date:2019-10-28
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.067509 Å)
Cite:Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
6T9V
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BU of 6t9v by Molmil
Bovine Trypsin in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904)
Descriptor: 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ...
Authors:Merkl, S, Keils, A, Mueller, J.M, Pilgram, O, Steinmetzer, T.
Deposit date:2019-10-28
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.12642729 Å)
Cite:Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
6T8A
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BU of 6t8a by Molmil
Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl 2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ...
Authors:Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O.
Deposit date:2019-10-24
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl-2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492)
to be published
6T9T
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BU of 6t9t by Molmil
Matriptase in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904)
Descriptor: 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CHLORIDE ION, Suppressor of tumorigenicity 14 protein
Authors:Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T.
Deposit date:2019-10-28
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
1SC8
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BU of 1sc8 by Molmil
Urokinase Plasminogen Activator B-Chain-J435 Complex
Descriptor: N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}GLYCINAMIDE, SULFATE ION, plasminogen activator, ...
Authors:Schweinitz, A, Steinmetzer, T, Banke, I.J, Arlt, M.J.E, Stuerzebecher, A, Schuster, O, Geissler, A, Giersiefen, H, Zeslawska, E, Jacob, U, Kruger, A, Stuerzebecher, J.
Deposit date:2004-02-12
Release date:2004-06-22
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design of novel and selective inhibitors of urokinase-type plasminogen activator with improved pharmacokinetic properties for use as antimetastatic agents
J.Biol.Chem., 279, 2004
4MTB
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BU of 4mtb by Molmil
Bovine trypsin in complex with small molecule inhibitor
Descriptor: (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide, CALCIUM ION, Cationic trypsin, ...
Authors:Wagner, S, Heine, A, Steinmetzer, T.
Deposit date:2013-09-19
Release date:2014-12-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:X-ray structure of trypsin-inhibitor-complex
To be Published
7OC2
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BU of 7oc2 by Molmil
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
7OBV
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BU of 7obv by Molmil
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2248
Descriptor: Inhibitor MI-2248, Serine protease NS3, Serine protease subunit NS2B
Authors:Huber, S, Heine, A, Steinmetzer, T.
Deposit date:2021-04-23
Release date:2022-04-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022

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