3C7X
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![BU of 3c7x by Molmil](/molmil-images/mine/3c7x) | Hemopexin-like domain of matrix metalloproteinase 14 | Descriptor: | CHLORIDE ION, Matrix metalloproteinase-14, SODIUM ION | Authors: | Tochowicz, A, Itoh, Y, Maskos, K, Bode, W, Goettig, P. | Deposit date: | 2008-02-08 | Release date: | 2009-02-10 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The dimer interface of the membrane type 1 matrix metalloproteinase hemopexin domain: crystal structure and biological functions J.Biol.Chem., 286, 2011
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4W5C
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![BU of 4w5c by Molmil](/molmil-images/mine/4w5c) | Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide). | Descriptor: | 4,6-difluoro-1,3-benzothiazol-2-amine, Cruzipain, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide, ... | Authors: | Tochowicz, A, McKerrow, J.H, Craik, C.S. | Deposit date: | 2014-08-17 | Release date: | 2015-04-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.27 Å) | Cite: | Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease. To Be Published
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4PI3
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![BU of 4pi3 by Molmil](/molmil-images/mine/4pi3) | |
4XUI
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![BU of 4xui by Molmil](/molmil-images/mine/4xui) | |
4W5B
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![BU of 4w5b by Molmil](/molmil-images/mine/4w5b) | |
4ISK
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![BU of 4isk by Molmil](/molmil-images/mine/4isk) | Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2'-deoxy-5'-uridylic acid, MAGNESIUM ION, ... | Authors: | Tochowicz, A, Finer-Moore, J, Stroud, R.M. | Deposit date: | 2013-01-16 | Release date: | 2013-12-25 | Last modified: | 2014-02-12 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Development and Binding Mode Assessment of N-[4-[2-Propyn-1-yl[(6S)-4,6,7,8-tetrahydro-2-(hydroxymethyl)-4-oxo-3H-cyclopenta[g]quinazolin-6-yl]amino]benzoyl]-l-gamma-glutamyl-d-glutamic Acid (BGC 945), a Novel Thymidylate Synthase Inhibitor That Targets Tumor Cells. J.Med.Chem., 56, 2013
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4E28
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![BU of 4e28 by Molmil](/molmil-images/mine/4e28) | Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor | Descriptor: | 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, SULFATE ION, ... | Authors: | Tochowicz, A, Finer-Moore, J, Stroud, R.M, Costi, M.P. | Deposit date: | 2012-03-07 | Release date: | 2012-11-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.302 Å) | Cite: | Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase. J.Med.Chem., 55, 2012
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4JEF
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4FGT
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![BU of 4fgt by Molmil](/molmil-images/mine/4fgt) | Allosteric peptidic inhibitor of human thymidylate synthase that stabilizes inactive conformation of the enzyme. | Descriptor: | CG peptide, SULFATE ION, Thymidylate synthase | Authors: | Tochowicz, A, Finer-Moore, J, Stroud, R.M, Costi, M.P. | Deposit date: | 2012-06-04 | Release date: | 2013-03-06 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Alanine mutants of the interface residues of human thymidylate synthase decode key features of the binding mode of allosteric anticancer peptides. J.Med.Chem., 58, 2015
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2OVZ
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![BU of 2ovz by Molmil](/molmil-images/mine/2ovz) | MMP-9 active site mutant with phosphinate inhibitor | Descriptor: | CALCIUM ION, CHLORIDE ION, Matrix metalloproteinase-9 (EC 3.4.24.35) (MMP-9) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB), ... | Authors: | Tochowicz, A, Bode, W, Maskos, K, Goettig, P. | Deposit date: | 2007-02-15 | Release date: | 2007-06-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity. J.Mol.Biol., 371, 2007
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2OW1
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![BU of 2ow1 by Molmil](/molmil-images/mine/2ow1) | MMP-9 active site mutant with trifluoromethyl hydroxamate inhibitor | Descriptor: | (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Tochowicz, A, Bode, W, Maskos, K, Goettig, P. | Deposit date: | 2007-02-15 | Release date: | 2007-06-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity. J.Mol.Biol., 371, 2007
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2OVX
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![BU of 2ovx by Molmil](/molmil-images/mine/2ovx) | MMP-9 active site mutant with barbiturate inhibitor | Descriptor: | 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Tochowicz, A, Bode, W, Maskos, K, Goettig, P. | Deposit date: | 2007-02-15 | Release date: | 2007-06-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity. J.Mol.Biol., 371, 2007
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2OW0
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![BU of 2ow0 by Molmil](/molmil-images/mine/2ow0) | MMP-9 active site mutant with iodine-labeled carboxylate inhibitor | Descriptor: | CALCIUM ION, CHLORIDE ION, Matrix metalloproteinase-9 (MMP-9) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB), ... | Authors: | Tochowicz, A, Bode, W, Maskos, K, Goettig, P. | Deposit date: | 2007-02-15 | Release date: | 2007-06-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity. J.Mol.Biol., 371, 2007
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2OW2
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![BU of 2ow2 by Molmil](/molmil-images/mine/2ow2) | MMP-9 active site mutant with difluoro butanoic acid inhibitor | Descriptor: | (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Tochowicz, A, Bode, W, Maskos, K, Goettig, P. | Deposit date: | 2007-02-15 | Release date: | 2007-06-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity. J.Mol.Biol., 371, 2007
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