4L1S
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1YSX
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![BU of 1ysx by Molmil](/molmil-images/mine/1ysx) | Solution structure of domain 3 from human serum albumin complexed to an anti-apoptotic ligand directed against Bcl-xL and Bcl-2 | Descriptor: | 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULFONAMIDE, Serum albumin | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | Deposit date: | 2005-02-09 | Release date: | 2005-06-07 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours Nature, 435, 2005
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3H3C
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![BU of 3h3c by Molmil](/molmil-images/mine/3h3c) | Crystal structure of PYK2 in complex with Sulfoximine-substituted trifluoromethylpyrimidine analog | Descriptor: | 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide, Protein tyrosine kinase 2 beta, SULFATE ION | Authors: | Han, S, Mistry, A. | Deposit date: | 2009-04-16 | Release date: | 2009-05-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Sulfoximine-substituted trifluoromethylpyrimidine analogs as inhibitors of proline-rich tyrosine kinase 2 (PYK2) show reduced hERG activity. Bioorg.Med.Chem.Lett., 19, 2009
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7GP0
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![BU of 7gp0 by Molmil](/molmil-images/mine/7gp0) | PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z385450668 | Descriptor: | 2-(difluoromethoxy)benzene-1-sulfonamide, Protease 3C | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-24 | Release date: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | PanDDA analysis group deposition To Be Published
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6B7H
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![BU of 6b7h by Molmil](/molmil-images/mine/6b7h) | Structure of mGluR3 with an agonist | Descriptor: | (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Monn, J.A, Clawson, D.K. | Deposit date: | 2017-10-04 | Release date: | 2018-04-25 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Synthesis and Pharmacological Characterization of C4beta-Amide-Substituted 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1 S,2 S,4 S,5 R,6 S)-2-Amino-4-[(3-methoxybenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2794193), a Highly Potent and Selective mGlu3Receptor Agonist. J. Med. Chem., 61, 2018
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3GT4
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![BU of 3gt4 by Molmil](/molmil-images/mine/3gt4) | Structure of proteinase K with the magic triangle I3C | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, SULFATE ION, proteinase K | Authors: | Beck, T, Gruene, T, Sheldrick, G.M. | Deposit date: | 2009-03-27 | Release date: | 2009-04-14 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | The magic triangle goes MAD: experimental phasing with a bromine derivative Acta Crystallogr.,Sect.D, 66, 2010
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1FM1
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![BU of 1fm1 by Molmil](/molmil-images/mine/1fm1) | SOLUTION STRUCTURE OF THE CATALYTIC FRAGMENT OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED WITH A HYDROXAMIC ACID INHIBITOR | Descriptor: | CALCIUM ION, COLLAGENASE-3, N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE, ... | Authors: | Moy, F.J, Chanda, P.K, Chen, J.M, Cosmi, S, Edris, W, Levin, J.I, Powers, R. | Deposit date: | 2000-08-15 | Release date: | 2001-08-15 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | High-resolution solution structure of the catalytic fragment of human collagenase-3 (MMP-13) complexed with a hydroxamic acid inhibitor. J.Mol.Biol., 302, 2000
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7JX1
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![BU of 7jx1 by Molmil](/molmil-images/mine/7jx1) | E. coli TSase complex with a bi-substrate reaction intermediate analog | Descriptor: | (2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name), N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid, PHOSPHATE ION, ... | Authors: | Finer-Moore, J, Kholodar, S.A, Stroud, R.M, Kohen, A. | Deposit date: | 2020-08-26 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog. Biochemistry, 60, 2021
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7JXF
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![BU of 7jxf by Molmil](/molmil-images/mine/7jxf) | E. coli TSase complex with a bi-substrate reaction intermediate diastereomer analog | Descriptor: | (2S)-2-({4-[({(6S)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name), 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE, N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid, ... | Authors: | Finer-Moore, J, Kholodar, S.A, Stroud, R.M, Kohen, A, Moliner, V, Swiderek, K. | Deposit date: | 2020-08-27 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog. Biochemistry, 60, 2021
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7KBG
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1CXK
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![BU of 1cxk by Molmil](/molmil-images/mine/1cxk) | COMPLEX BETWEEN A MALTONONAOSE SUBSTRATE AND BACILLUS CIRCULANS STRAIN 251 CGTASE E257Q/D229N | Descriptor: | CALCIUM ION, PROTEIN (CYCLODEXTRIN-GLYCOSYLTRANSFERASE), alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | Authors: | Uitdehaag, J.C.M, Kalk, K.H, Dijkstra, B.W. | Deposit date: | 1999-02-24 | Release date: | 1999-05-03 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | X-ray structures along the reaction pathway of cyclodextrin glycosyltransferase elucidate catalysis in the alpha-amylase family. Nat.Struct.Biol., 6, 1999
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5Z1T
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![BU of 5z1t by Molmil](/molmil-images/mine/5z1t) | Crystal Structure Analysis of the BRD4(1) | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | Deposit date: | 2017-12-28 | Release date: | 2019-01-02 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer. Acs Med.Chem.Lett., 9, 2018
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5ETO
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![BU of 5eto by Molmil](/molmil-images/mine/5eto) | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.07 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile, CALCIUM ION, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-17 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
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3EPF
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![BU of 3epf by Molmil](/molmil-images/mine/3epf) | CryoEM structure of poliovirus receptor bound to poliovirus type 2 | Descriptor: | 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE, MYRISTIC ACID, Poliovirus receptor, ... | Authors: | Zhang, P, Mueller, S, Morais, M.C, Bator, C.M, Bowman, V.D, Hafenstein, S, Wimmer, E, Rossmann, M.G. | Deposit date: | 2008-09-29 | Release date: | 2008-11-11 | Last modified: | 2024-04-17 | Method: | ELECTRON MICROSCOPY (9 Å) | Cite: | Crystal structure of CD155 and electron microscopic studies of its complexes with polioviruses. Proc.Natl.Acad.Sci.USA, 105, 2008
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5ETT
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![BU of 5ett by Molmil](/molmil-images/mine/5ett) | S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.55 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-18 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
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1CXF
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![BU of 1cxf by Molmil](/molmil-images/mine/1cxf) | COMPLEX OF A (D229N/E257Q) DOUBLE MUTANT CGTASE FROM BACILLUS CIRCULANS STRAIN 251 WITH MALTOTETRAOSE AT 120 K AND PH 9.1 OBTAINED AFTER SOAKING THE CRYSTAL WITH ALPHA-CYCLODEXTRIN | Descriptor: | CALCIUM ION, CYCLODEXTRIN GLYCOSYLTRANSFERASE, Cyclohexakis-(1-4)-(alpha-D-glucopyranose), ... | Authors: | Knegtel, R.M.A, Strokopytov, B.V, Dijkstra, B.W. | Deposit date: | 1995-07-28 | Release date: | 1995-12-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystallographic studies of the interaction of cyclodextrin glycosyltransferase from Bacillus circulans strain 251 with natural substrates and products. J.Biol.Chem., 270, 1995
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6SKB
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![BU of 6skb by Molmil](/molmil-images/mine/6skb) | Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK3496783A | Descriptor: | 4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, ... | Authors: | Thorpe, J.H. | Deposit date: | 2019-08-15 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors. Bioorg.Med.Chem.Lett., 29, 2019
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6SPR
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![BU of 6spr by Molmil](/molmil-images/mine/6spr) | Structure of the Escherichia coli methionyl-tRNA synthetase variant VI298 complexed with beta-methionine | Descriptor: | (3R)-3-amino-5-(methylsulfanyl)pentanoic acid, CITRIC ACID, GLYCEROL, ... | Authors: | Nigro, G, Schmitt, E, Mechulam, Y. | Deposit date: | 2019-09-02 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Use of beta3-methionine as an amino acid substrate of Escherichia coli methionyl-tRNA synthetase. J.Struct.Biol., 209, 2020
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5F2F
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![BU of 5f2f by Molmil](/molmil-images/mine/5f2f) | Crystal structure of para-biphenyl-2-methyl-3', 5' di-methyl amide mannoside bound to FimH lectin domain | Descriptor: | 5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide, GLYCEROL, Protein FimH | Authors: | Kalas, V, Hultgren, S.J. | Deposit date: | 2015-12-01 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.665 Å) | Cite: | Antivirulence Isoquinolone Mannosides: Optimization of the Biaryl Aglycone for FimH Lectin Binding Affinity and Efficacy in the Treatment of Chronic UTI. Chemmedchem, 11, 2016
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4LDL
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![BU of 4ldl by Molmil](/molmil-images/mine/4ldl) | Structure of beta2 adrenoceptor bound to hydroxybenzylisoproterenol and an engineered nanobody | Descriptor: | (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol, Camelid Antibody Fragment, ... | Authors: | Ring, A.M, Manglik, A, Kruse, A.C, Enos, M.D, Weis, W.I, Garcia, K.C, Kobilka, B.K. | Deposit date: | 2013-06-24 | Release date: | 2013-09-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Adrenaline-activated structure of beta 2-adrenoceptor stabilized by an engineered nanobody. Nature, 502, 2013
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6BL3
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![BU of 6bl3 by Molmil](/molmil-images/mine/6bl3) | Crystal Complex of Cyclooxygenase-2 with indomethacin-butyldiamine-dansyl conjugate | Descriptor: | 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J. | Deposit date: | 2017-11-09 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.217 Å) | Cite: | Fluorescent indomethacin-dansyl conjugates utilize the membrane-binding domain of cyclooxygenase-2 to block the opening to the active site. J.Biol.Chem., 294, 2019
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5ZS8
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1ZGE
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![BU of 1zge by Molmil](/molmil-images/mine/1zge) | carbonic anhydrase II in complex with p-Sulfonamido-o,o'-dichloroaniline as sulfonamide inhibitor | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE, Carbonic anhydrase II, ... | Authors: | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | Deposit date: | 2005-04-21 | Release date: | 2006-05-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | carbonic anhydrase II in complex with p-Sulfonamido-o,o'-dichloroaniline as sulfonamide inhibitor To be Published
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7GHD
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![BU of 7ghd by Molmil](/molmil-images/mine/7ghd) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-4e090d3a-57 (Mpro-x3298) | Descriptor: | (2S)-N-{2-[(4-fluorobenzene-1-sulfonyl)amino]phenyl}-2-hydroxy-2-(pyridin-3-yl)acetamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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1FLS
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![BU of 1fls by Molmil](/molmil-images/mine/1fls) | SOLUTION STRUCTURE OF THE CATALYTIC FRAGMENT OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED WITH A HYDROXAMIC ACID INHIBITOR | Descriptor: | CALCIUM ION, COLLAGENASE-3, N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE, ... | Authors: | Moy, F.J, Chanda, P.K, Chen, J.M, Cosmi, S, Edris, W, Levin, J.I, Powers, R. | Deposit date: | 2000-08-15 | Release date: | 2001-08-15 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | High-resolution solution structure of the catalytic fragment of human collagenase-3 (MMP-13) complexed with a hydroxamic acid inhibitor. J.Mol.Biol., 302, 2000
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