7ZV4
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![BU of 7zv4 by Molmil](/molmil-images/mine/7zv4) | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2195 | Descriptor: | 1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-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: | 2022-05-13 | Release date: | 2023-03-22 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease. Arch Pharm, 2024
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7ZW5
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![BU of 7zw5 by Molmil](/molmil-images/mine/7zw5) | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2259 | Descriptor: | 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-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: | 2022-05-18 | Release date: | 2023-05-31 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease. Arch Pharm, 2024
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7ZVV
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8A15
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![BU of 8a15 by Molmil](/molmil-images/mine/8a15) | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2230 | Descriptor: | 1-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-18-(naphthalen-2-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: | 2022-05-31 | Release date: | 2023-06-14 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease. Arch Pharm, 2024
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8AQK
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![BU of 8aqk by Molmil](/molmil-images/mine/8aqk) | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2258 | Descriptor: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, SULFATE ION, Serine protease NS3, ... | Authors: | Huber, S, Steinmetzer, T. | Deposit date: | 2022-08-12 | Release date: | 2022-12-21 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease. Arch Pharm, 2024
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8AQB
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![BU of 8aqb by Molmil](/molmil-images/mine/8aqb) | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2257 | Descriptor: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, ACETATE ION, Serine protease NS3, ... | Authors: | Huber, S, Steinmetzer, T. | Deposit date: | 2022-08-11 | Release date: | 2022-12-21 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease. Arch Pharm, 2024
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8AQA
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![BU of 8aqa by Molmil](/molmil-images/mine/8aqa) | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2260 | Descriptor: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, Serine protease NS3, Serine protease subunit NS2B | Authors: | Huber, S, Steinmetzer, T. | Deposit date: | 2022-08-11 | Release date: | 2022-12-21 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease. Arch Pharm, 2024
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4MTB
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2XFG
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![BU of 2xfg by Molmil](/molmil-images/mine/2xfg) | Reassembly and co-crystallization of a family 9 processive endoglucanase from separately expressed GH9 and CBM3c modules | Descriptor: | CALCIUM ION, CHLORIDE ION, ENDOGLUCANASE 1 | Authors: | Petkun, S, Lamed, R, Jindou, S, Burstein, T, Yaniv, O, Shoham, Y, Shimon, J.W.L, Bayer, E.A, Frolow, F. | Deposit date: | 2010-05-24 | Release date: | 2011-06-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.679 Å) | Cite: | Reassembly and Co-Crystallization of a Family 9 Processive Endoglucanase from its Component Parts: Structural and Functional Significance of Intermodular Linker Peerj, 3, 2015
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2YOL
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![BU of 2yol by Molmil](/molmil-images/mine/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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3EQ0
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![BU of 3eq0 by Molmil](/molmil-images/mine/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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1SC8
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![BU of 1sc8 by Molmil](/molmil-images/mine/1sc8) | 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
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1VJA
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![BU of 1vja by Molmil](/molmil-images/mine/1vja) | 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
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1VJ9
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![BU of 1vj9 by Molmil](/molmil-images/mine/1vj9) | 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
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1K9S
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![BU of 1k9s by Molmil](/molmil-images/mine/1k9s) | PURINE NUCLEOSIDE PHOSPHORYLASE FROM E. COLI IN COMPLEX WITH FORMYCIN A DERIVATIVE AND PHOSPHATE | Descriptor: | 2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, 2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL, PHOSPHATE ION, ... | Authors: | Koellner, G, Bzowska, A, Wielgus-Kutrowska, B, Luic, M, Steiner, T, Saenger, W, Stepinski, J. | Deposit date: | 2001-10-30 | Release date: | 2001-11-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Open and closed conformation of the E. coli purine nucleoside phosphorylase active center and implications for the catalytic mechanism. J.Mol.Biol., 315, 2002
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1LVU
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![BU of 1lvu by Molmil](/molmil-images/mine/1lvu) | Crystal structure of calf spleen purine nucleoside phosphorylase in a new space group with full trimer in the asymmetric unit | Descriptor: | 2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE, CALCIUM ION, Purine nucleoside phosphorylase | Authors: | Bzowska, A, Koellner, G, Wielgus-Kutrowska, B, Stroh, A, Raszewski, G, Holy, A, Steiner, T, Frank, J. | Deposit date: | 2002-05-29 | Release date: | 2003-09-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of calf spleen purine nucleoside phosphorylase with two full trimers in the asymmetric unit: important implications for the mechanism of catalysis J.Mol.Biol., 342, 2004
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2QXG
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![BU of 2qxg by Molmil](/molmil-images/mine/2qxg) | Crystal Structure of Human Kallikrein 7 in Complex with Ala-Ala-Phe-chloromethylketone | Descriptor: | Kallikrein-7, L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide | Authors: | Debela, M, Hess, P, Magdolen, V, Bode, W, Steiner, T, Goettig, P. | Deposit date: | 2007-08-11 | Release date: | 2008-01-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Chymotryptic specificity determinants in the 1.0 A structure of the zinc-inhibited human tissue kallikrein 7. Proc.Natl.Acad.Sci.Usa, 104, 2007
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1LV8
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![BU of 1lv8 by Molmil](/molmil-images/mine/1lv8) | Crystal structure of calf spleen purine nucleoside phosphorylase in a new space group with full trimer in the asymmetric unit | Descriptor: | 2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE, CALCIUM ION, PURINE NUCLEOSIDE PHOSPHORYLASE | Authors: | Bzowska, A, Koellner, G, Wielgus-Kutrowska, B, Stroh, A, Raszewski, G, Holy, A, Steiner, T, Frank, J. | Deposit date: | 2002-05-27 | Release date: | 2003-09-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of calf spleen purine nucleoside phosphorylase with two full trimers in the asymmetric unit: important implications for the mechanism of catalysis J.Mol.Biol., 342, 2004
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1JJB
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![BU of 1jjb by Molmil](/molmil-images/mine/1jjb) | A neutral molecule in cation-binding site: Specific binding of PEG-SH to Acetylcholinesterase from Torpedo californica | Descriptor: | 1-DEOXY-1-THIO-HEPTAETHYLENE GLYCOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE | Authors: | Koellner, G, Steiner, T, Millard, C.B, Silman, I, Sussman, J.L. | Deposit date: | 2001-07-04 | Release date: | 2002-07-17 | Last modified: | 2021-06-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A neutral molecule in a cation-binding site: specific binding of a PEG-SH to acetylcholinesterase from Torpedo californica. J.Mol.Biol., 320, 2002
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2GV6
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![BU of 2gv6 by Molmil](/molmil-images/mine/2gv6) | Crystal Structure of Matriptase with Inhibitor CJ-730 | Descriptor: | (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTHALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE, Suppressor of tumorigenicity 14 | Authors: | Bode, W. | Deposit date: | 2006-05-02 | Release date: | 2006-06-06 | Last modified: | 2021-06-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Secondary Amides of Sulfonylated 3-Amidinophenylalanine. New Potent and Selective Inhibitors of Matriptase. J.Med.Chem., 49, 2006
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2GV7
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![BU of 2gv7 by Molmil](/molmil-images/mine/2gv7) | Structure of Matriptase in Complex with Inhibitor CJ-672 | Descriptor: | (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE, Suppressor of tumorigenicity 14 | Authors: | Bode, W. | Deposit date: | 2006-05-02 | Release date: | 2006-06-06 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Secondary Amides of Sulfonylated 3-Amidinophenylalanine. New Potent and Selective Inhibitors of Matriptase. J.Med.Chem., 49, 2006
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4XI0
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![BU of 4xi0 by Molmil](/molmil-images/mine/4xi0) | MamA 41-end from Desulfovibrio magneticus RS-1 | Descriptor: | Magnetosome protein MamA | Authors: | Zarivach, R, Zeytuni, N, Cronin, S, Davidov, G, Baran, D, Stein, T. | Deposit date: | 2015-01-06 | Release date: | 2015-08-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | MamA as a Model Protein for Structure-Based Insight into the Evolutionary Origins of Magnetotactic Bacteria. Plos One, 10, 2015
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6ROT
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![BU of 6rot by Molmil](/molmil-images/mine/6rot) | Thrombin in complex with MI2105 | Descriptor: | (2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2019-05-13 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.339 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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6EQX
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7O1U
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![BU of 7o1u by Molmil](/molmil-images/mine/7o1u) | |