4URL
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![BU of 4url by Molmil](/molmil-images/mine/4url) | Crystal Structure of Staph ParE43kDa in complex with KBD | Descriptor: | (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside, DNA TOPOISOMERASE IV, B SUBUNIT | Authors: | Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B. | Deposit date: | 2014-06-30 | Release date: | 2014-07-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode. Acs Chem.Biol., 9, 2014
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4MDT
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![BU of 4mdt by Molmil](/molmil-images/mine/4mdt) | Structure of LpxC bound to the reaction product UDP-(3-O-(R-3-hydroxymyristoyl))-glucosamine | Descriptor: | PHOSPHATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION, ... | Authors: | Clayton, G.M, Klein, D.J, Rickert, K.W, Patel, S.B, Kornienko, M, Zugay-Murphy, J, Reid, J.C, Tummala, S, Sharma, S, Singh, S.B, Miesel, L, Lumb, K.J, Soisson, S.M. | Deposit date: | 2013-08-23 | Release date: | 2013-10-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structure of the Bacterial Deacetylase LpxC Bound to the Nucleotide Reaction Product Reveals Mechanisms of Oxyanion Stabilization and Proton Transfer. J.Biol.Chem., 288, 2013
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4URN
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![BU of 4urn by Molmil](/molmil-images/mine/4urn) | Crystal Structure of Staph ParE 24kDa in complex with Novobiocin | Descriptor: | DNA TOPOISOMERASE IV, B SUBUNIT, NOVOBIOCIN | Authors: | Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B. | Deposit date: | 2014-07-01 | Release date: | 2014-07-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode. Acs Chem.Biol., 9, 2014
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4URO
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![BU of 4uro by Molmil](/molmil-images/mine/4uro) | Crystal Structure of Staph GyraseB 24kDa in complex with Novobiocin | Descriptor: | DNA GYRASE SUBUNIT B, NOVOBIOCIN | Authors: | Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B. | Deposit date: | 2014-07-01 | Release date: | 2014-07-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode. Acs Chem.Biol., 9, 2014
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4URM
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![BU of 4urm by Molmil](/molmil-images/mine/4urm) | Crystal Structure of Staph GyraseB 24kDa in complex with Kibdelomycin | Descriptor: | (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside, DNA GYRASE SUBUNIT B | Authors: | Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B. | Deposit date: | 2014-06-30 | Release date: | 2014-07-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode. Acs Chem.Biol., 9, 2014
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1N76
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![BU of 1n76 by Molmil](/molmil-images/mine/1n76) | CRYSTAL STRUCTURE OF HUMAN SEMINAL LACTOFERRIN AT 3.4 A RESOLUTION | Descriptor: | CARBONATE ION, FE (III) ION, LACTOFERRIN, ... | Authors: | Kumar, J, Weber, W, Munchau, S, Yadav, S, Singh, S.B, Sarvanan, K, Paramsivam, M, Sharma, S, Kaur, P, Bhushan, A, Srinivasan, A, Betzel, C, Singh, T.P. | Deposit date: | 2002-11-12 | Release date: | 2003-02-18 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Crystal Structure of human seminal lactoferrin at 3.4A resolution Indian J.Biochem.Biophys., 40, 2003
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3ERH
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![BU of 3erh by Molmil](/molmil-images/mine/3erh) | First structural evidence of substrate specificity in mammalian peroxidases: Crystal structures of substrate complexes with lactoperoxidases from two different species | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | Authors: | Sheikh, I.A, Singh, N, Singh, A.K, Sinha, M, Singh, S.B, Bhushan, A, Kaur, P, Srinivasan, A, Sharma, S, Singh, T.P. | Deposit date: | 2008-10-02 | Release date: | 2009-03-31 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Evidence of Substrate Specificity in Mammalian Peroxidases: STRUCTURE OF THE THIOCYANATE COMPLEX WITH LACTOPEROXIDASE AND ITS INTERACTIONS AT 2.4 A RESOLUTION J.Biol.Chem., 284, 2009
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3D5H
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![BU of 3d5h by Molmil](/molmil-images/mine/3d5h) | Crystal structure of haementhin from Haemanthus multiflorus at 2.0A resolution: Formation of a novel loop on a TIM barrel fold and its functional significance | Descriptor: | ACETATE ION, Haementhin, PHOSPHATE ION | Authors: | Kumar, S, Singh, N, Sinha, M, Singh, S.B, Bhushan, A, Kaur, P, Srinivasan, A, Sharma, S, Singh, T.P. | Deposit date: | 2008-05-16 | Release date: | 2009-03-31 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of haementhin from Haemanthus multiflorus at 2.0A resolution: Formation of a novel loop on a TIM barrel fold and its functional significance To be Published
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2OJV
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![BU of 2ojv by Molmil](/molmil-images/mine/2ojv) | Crystal structure of a ternary complex of goat lactoperoxidase with cyanide and iodide ions at 2.4 A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CARBONATE ION, ... | Authors: | Singh, A.K, Singh, N, Singh, S.B, Sharma, S, Kaur, P, Singh, T.P. | Deposit date: | 2007-01-15 | Release date: | 2007-01-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of a ternary complex of goat lactoperoxidase with cyanide and iodide ions at 2.4 A resolution To be Published
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2E9E
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![BU of 2e9e by Molmil](/molmil-images/mine/2e9e) | Crystal structure of the complex of goat lactoperoxidase with Nitrate at 3.25 A resolution | Descriptor: | 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Singh, A.K, Prem kumar, R, Singh, N, Sharma, S, Singh, S.B, Bhushan, A, Kaur, P, Singh, T.P. | Deposit date: | 2007-01-25 | Release date: | 2007-02-06 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Crystal structure of the complex of goat lactoperoxidase with Nitrate at 3.25 A resolution To be Published
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1SOJ
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![BU of 1soj by Molmil](/molmil-images/mine/1soj) | CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 3B IN COMPLEX WITH IBMX | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, cGMP-inhibited 3',5'-cyclic phosphodiesterase B | Authors: | Scapin, G, Patel, S.B, Chung, C, Varnerin, J.P, Edmondson, S.D, Mastracchio, A, Parmee, E.R, Becker, J.W, Singh, S.B, Van Der Ploeg, L.H, Tota, M.R. | Deposit date: | 2004-03-15 | Release date: | 2004-05-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of Human Phosphodiesterase 3B: Atomic Basis for Substrate and Inhibitor Specificity Biochemistry, 43, 2004
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1SO2
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![BU of 1so2 by Molmil](/molmil-images/mine/1so2) | CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 3B In COMPLEX WITH A DIHYDROPYRIDAZINE INHIBITOR | Descriptor: | 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL, 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE, MAGNESIUM ION, ... | Authors: | Scapin, G, Patel, S.B, Chung, C, Varnerin, J.P, Edmondson, S.D, Mastracchio, A, Parmee, E.R, Becker, J.W, Singh, S.B, Van Der Ploeg, L.H, Tota, M.R. | Deposit date: | 2004-03-12 | Release date: | 2004-05-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of Human Phosphodiesterase 3B: Atomic Basis for Substrate and Inhibitor Specificity Biochemistry, 43, 2004
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2I0H
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![BU of 2i0h by Molmil](/molmil-images/mine/2i0h) | The structure of p38alpha in complex with an arylpyridazinone | Descriptor: | 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-1,3(2H)-DIONE, GLYCEROL, Mitogen-activated protein kinase 14 | Authors: | Natarajan, S.R, Heller, S.T, Nam, K, Singh, S.B, Scapin, G, Patel, S, Thompson, J.E, Fitzgerald, C.E, O'Keefe, S.J. | Deposit date: | 2006-08-10 | Release date: | 2006-10-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | p38 MAP Kinase Inhibitors Part 6: 2-Arylpyridazin-3-ones as templates for inhibitor design. Bioorg.Med.Chem.Lett., 16, 2006
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5BS3
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![BU of 5bs3 by Molmil](/molmil-images/mine/5bs3) | Crystal Structure of S.A. gyrase in complex with Compound 7 | Descriptor: | (4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one, DNA gyrase subunit A and B, DNA/RNA (5'-R(P*AP*GP*CP*CP*G)-D(P*T)-R(P*AP*GP*GP*GP*CP*CP*C)-D(P*T)-R(P*AP*CP*GP*GP*C)-D(P*T)-3'), ... | Authors: | Lu, J, Patel, S, Soisson, S. | Deposit date: | 2015-06-01 | Release date: | 2015-06-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Tricyclic 1,5-naphthyridinone oxabicyclooctane-linked novel bacterial topoisomerase inhibitors as broad-spectrum antibacterial agents-SAR of left-hand-side moiety (Part-2). Bioorg.Med.Chem.Lett., 25, 2015
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3HO9
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![BU of 3ho9 by Molmil](/molmil-images/mine/3ho9) | Structure of E.coli FabF(C163A) in complex with Platencin A1 | Descriptor: | 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonap hthalen-8-yl]propanoyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2 | Authors: | Soisson, S.M, Parthasarathy, G. | Deposit date: | 2009-06-01 | Release date: | 2010-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis. Bioorg.Med.Chem.Lett., 19, 2009
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3HO2
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![BU of 3ho2 by Molmil](/molmil-images/mine/3ho2) | Structure of E.coli FabF(C163A) in complex with Platencin | Descriptor: | 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2 | Authors: | Soisson, S.M, Parthasarathy, G. | Deposit date: | 2009-06-01 | Release date: | 2010-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis. Bioorg.Med.Chem.Lett., 19, 2009
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3I8P
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![BU of 3i8p by Molmil](/molmil-images/mine/3i8p) | |
3HNZ
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![BU of 3hnz by Molmil](/molmil-images/mine/3hnz) | |
4PLB
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![BU of 4plb by Molmil](/molmil-images/mine/4plb) | Crystal Structure of S.A. gyrase-AM8191 complex | Descriptor: | 6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, Chimera protein of DNA gyrase subunits B and A, DNA (5'-D(P*AP*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | Authors: | Lu, J, Patel, S, Soisson, S. | Deposit date: | 2014-05-16 | Release date: | 2014-06-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Oxabicyclooctane-linked novel bacterial topoisomerase inhibitors as broad spectrum antibacterial agents. Acs Med.Chem.Lett., 5, 2014
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3N1N
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![BU of 3n1n by Molmil](/molmil-images/mine/3n1n) | Crystal structure of the complex of type I ribosome inactivating protein with guanine at 2.2A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GUANINE, Ribosome inactivating protein | Authors: | Kushwaha, G.S, Singh, N, Sinha, M, Kaur, P, Betzel, C, Sharma, S, Singh, T.P. | Deposit date: | 2010-05-16 | Release date: | 2010-07-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Crystal structures of a type-1 ribosome inactivating protein from Momordica balsamina in the bound and unbound states Biochim.Biophys.Acta, 1824, 2012
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3M7S
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![BU of 3m7s by Molmil](/molmil-images/mine/3m7s) | Crystal structure of the complex of xylanase GH-11 and alpha amylase inhibitor protein with cellobiose at 2.4 A resolution | Descriptor: | ACETATE ION, Haementhin, PHOSPHATE ION, ... | Authors: | Kumar, S, Dube, D, Singh, N, Sinha, M, Bhushan, A, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2010-03-17 | Release date: | 2010-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure determination and inhibition studies of a novel xylanase and alpha-amylase inhibitor protein (XAIP) from Scadoxus multiflorus. Febs J., 277, 2010
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3MU7
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![BU of 3mu7 by Molmil](/molmil-images/mine/3mu7) | Crystal structure of the xylanase and alpha-amylase inhibitor protein (XAIP-II) from scadoxus multiflorus at 1.2 A resolution | Descriptor: | DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, xylanase and alpha-amylase inhibitor protein | Authors: | Kumar, S, Singh, N, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2010-05-02 | Release date: | 2010-07-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Modulation of inhibitory activity of xylanase-alpha-amylase inhibitor protein (XAIP): binding studies and crystal structure determination of XAIP-II from Scadoxus multiflorus at 1.2 A resolution. Bmc Struct.Biol., 10, 2010
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3ERI
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![BU of 3eri by Molmil](/molmil-images/mine/3eri) | First structural evidence of substrate specificity in mammalian peroxidases: Crystal structures of substrate complexes with lactoperoxidases from two different species | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Singh, A.K, Singh, N, Sheikh, I.A, Sinha, M, Bhushan, A, Kaur, P, Srinivasan, A, Sharma, S, Singh, T.P. | Deposit date: | 2008-10-02 | Release date: | 2009-03-31 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Evidence of Substrate Specificity in Mammalian Peroxidases: STRUCTURE OF THE THIOCYANATE COMPLEX WITH LACTOPEROXIDASE AND ITS INTERACTIONS AT 2.4 A RESOLUTION J.Biol.Chem., 284, 2009
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3KM4
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![BU of 3km4 by Molmil](/molmil-images/mine/3km4) | Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors | Descriptor: | (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, Z, McKeever, B.M. | Deposit date: | 2009-11-09 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Optimization of orally bioavailable alkyl amine renin inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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2R5L
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![BU of 2r5l by Molmil](/molmil-images/mine/2r5l) | Crystal structure of lactoperoxidase at 2.4A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | Authors: | Singh, A.K, Singh, N, Sharma, S, Kaur, P, Srinivasan, A, Singh, T.P. | Deposit date: | 2007-09-04 | Release date: | 2007-09-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of Lactoperoxidase at 2.4 A Resolution. J.Mol.Biol., 376, 2007
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