6MV2
 
 | | 2.05A resolution structure of the CS-b5R domains of human Ncb5or (NADP+ form) | | Descriptor: | Cytochrome b5 reductase 4, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Benson, D.R, Cooper, A, Gao, P, Zhu, H. | | Deposit date: | 2018-10-24 | | Release date: | 2019-07-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structures of the naturally fused CS and cytochrome b5reductase (b5R) domains of Ncb5or reveal an expanded CS fold, extensive CS-b5R interactions and productive binding of the NAD(P)+nicotinamide ring.
Acta Crystallogr D Struct Biol, 75, 2019
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8F45
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl dimethyl sulfane inhibitor (cyclopropyl ketoamide warhead) | | Descriptor: | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-11-10 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8F46
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor (cyano warhead) | | Descriptor: | 3C-like proteinase, N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide, TETRAETHYLENE GLYCOL | | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-11-10 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8F44
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor | | Descriptor: | (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-11-10 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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3ZPM
 | | Solution structure of latherin | | Descriptor: | LATHERIN | | Authors: | Vance, S.J, MacDonald, R.E, Cooper, A, Kennedy, M.W, Smith, B.O. | | Deposit date: | 2013-02-28 | | Release date: | 2013-06-26 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | The structure of latherin, a surfactant allergen protein from horse sweat and saliva.
J R Soc Interface, 10, 2013
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2XV9
 | | The solution structure of ABA-1A saturated with oleic acid | | Descriptor: | ABA-1A1 REPEAT UNIT | | Authors: | Smith, B.O, Kennedy, M.W, Cooper, A, Meenan, N.A.G, Bromek, K. | | Deposit date: | 2010-10-25 | | Release date: | 2011-08-10 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a repeated unit of the ABA-1 nematode polyprotein allergen of Ascaris reveals a novel fold and two discrete lipid-binding sites.
PLoS Negl Trop Dis, 5, 2011
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2XBD
 | | INTERNAL XYLAN BINDING DOMAIN FROM CELLULOMONAS FIMI XYLANASE D, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | XYLANASE D | | Authors: | Simpson, P.J, Bolam, D.N, Cooper, A, Ciruela, A, Hazlewood, G.P, Gilbert, H.J, Williamson, M.P. | | Deposit date: | 1998-10-27 | | Release date: | 1999-07-21 | | Last modified: | 2022-03-16 | | Method: | SOLUTION NMR | | Cite: | A family IIb xylan-binding domain has a similar secondary structure to a homologous family IIa cellulose-binding domain but different ligand specificity.
Structure Fold.Des., 7, 1999
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1XBD
 | | INTERNAL XYLAN BINDING DOMAIN FROM CELLULOMONAS FIMI XYLANASE D, NMR, 5 STRUCTURES | | Descriptor: | XYLANASE D | | Authors: | Simpson, P.J, Bolam, D.N, Cooper, A, Ciruela, A, Hazlewood, G.P, Gilbert, H.J, Williamson, M.P. | | Deposit date: | 1998-10-16 | | Release date: | 1999-07-21 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | A family IIb xylan-binding domain has a similar secondary structure to a homologous family IIa cellulose-binding domain but different ligand specificity.
Structure Fold.Des., 7, 1999
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9BK3
 | | Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (R-enantiomer, orthorhombic P form) | | Descriptor: | (2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, CHLORIDE ION, L-lactate dehydrogenase A chain, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H. | | Deposit date: | 2024-04-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer.
Eur.J.Med.Chem., 275, 2024
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9BK2
 | | Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (S-enantiomer, monoclinic P form) | | Descriptor: | (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, DIMETHYL SULFOXIDE, L-lactate dehydrogenase A chain, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2024-04-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer.
Eur.J.Med.Chem., 275, 2024
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8UA5
 | | Crystal Structure of infected cell protein 0 (ICP0) from herpes simplex virus 1 (A636-Q776) | | Descriptor: | CHLORIDE ION, GLYCEROL, IODIDE ION, ... | | Authors: | Lovell, S, Kashipathy, M, Battaile, K.P, Cooper, A, Davido, D. | | Deposit date: | 2023-09-20 | | Release date: | 2024-02-28 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | HSV-1 ICP0 dimer domain adopts a novel beta-barrel fold.
Proteins, 92, 2024
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8UA2
 | | Crystal Structure of infected cell protein 0 (ICP0) from herpes simplex virus 1 (proteolyzed fragment) | | Descriptor: | IODIDE ION, RL2 | | Authors: | Lovell, S, Kashipathy, M, Battaile, K.P, Cooper, A, Davido, D. | | Deposit date: | 2023-09-20 | | Release date: | 2024-02-28 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | HSV-1 ICP0 dimer domain adopts a novel beta-barrel fold.
Proteins, 92, 2024
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2VH3
 | | ranasmurfin | | Descriptor: | GLYCEROL, RANASMURFIN, SULFATE ION, ... | | Authors: | Oke, M, Ching, R.T, Carter, L.G, Johnson, K.A, Liu, H, McMahon, S.A, Bloch Junior, C, Botting, C.H, Walsh, M.A, Latiff, A.A, Kennedy, M.W, Cooper, A, Naismith, J.H. | | Deposit date: | 2007-11-17 | | Release date: | 2007-12-04 | | Last modified: | 2011-08-31 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Unusual Chromophore and Cross-Links in Ranasmurfin: A Blue Protein from the Foam Nests of a Tropical Frog.
Angew.Chem.Int.Ed.Engl., 47, 2008
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4QYY
 | | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | | Deposit date: | 2014-07-26 | | Release date: | 2014-11-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase.
J.Med.Chem., 57, 2014
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3ZQR
 | | NMePheB25 insulin analogue crystal structure | | Descriptor: | CHLORIDE ION, INSULIN A CHAIN, INSULIN B CHAIN, ... | | Authors: | Antolikova, E, Zakova, L, Turkenburg, J.P, Watson, C.J, Hanclova, I, Sanda, M, Cooper, A, Kraus, T, Brzozowski, A.M, Jiracek, J.A. | | Deposit date: | 2011-06-10 | | Release date: | 2011-08-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Non-Equivalent Role of Inter- and Intramolecular Hydrogen Bonds in the Insulin Dimer Interface.
J.Biol.Chem., 286, 2011
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3LBZ
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3CR4
 | | X-ray structure of bovine Pnt,Ca(2+)-S100B | | Descriptor: | 1,5-BIS(4-AMIDINOPHENOXY)PENTANE, CALCIUM ION, Protein S100-B | | Authors: | Charpentier, T.H. | | Deposit date: | 2008-04-04 | | Release date: | 2008-08-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Divalent metal ion complexes of S100B in the absence and presence of pentamidine.
J.Mol.Biol., 382, 2008
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3CR5
 | | X-ray structure of bovine Pnt-Zn(2+),Ca(2+)-S100B | | Descriptor: | 1,5-BIS(4-AMIDINOPHENOXY)PENTANE, CALCIUM ION, Protein S100-B, ... | | Authors: | Charpentier, T.H. | | Deposit date: | 2008-04-04 | | Release date: | 2008-06-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Divalent metal ion complexes of S100B in the absence and presence of pentamidine.
J.Mol.Biol., 382, 2008
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3GK2
 | | X-ray structure of bovine SBi279,Ca(2+)-S100B | | Descriptor: | (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide, CACODYLATE ION, CALCIUM ION, ... | | Authors: | Charpentier, T.H, Weber, D.J, Toth, E.A. | | Deposit date: | 2009-03-09 | | Release date: | 2009-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.
Biochemistry, 48, 2009
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3GK4
 | | X-ray structure of bovine SBi523,Ca(2+)-S100B | | Descriptor: | CALCIUM ION, Protein S100-B, ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate | | Authors: | Charpentier, T.H, Weber, D.J, Toth, E.A. | | Deposit date: | 2009-03-09 | | Release date: | 2009-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.
Biochemistry, 48, 2009
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3GK1
 | | X-ray structure of bovine SBi132,Ca(2+)-S100B | | Descriptor: | 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide, CACODYLATE ION, CALCIUM ION, ... | | Authors: | Charpentier, T.H, Weber, D.J, Toth, E.A. | | Deposit date: | 2009-03-09 | | Release date: | 2009-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.
Biochemistry, 48, 2009
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3CR2
 | | X-ray structure of bovine Zn(2+),Ca(2+)-S100B | | Descriptor: | CALCIUM ION, Protein S100-B, ZINC ION | | Authors: | Charpentier, T.H. | | Deposit date: | 2008-04-04 | | Release date: | 2008-06-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Divalent metal ion complexes of S100B in the absence and presence of pentamidine.
J.Mol.Biol., 382, 2008
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3LLE
 | | X-ray structure of bovine SC0322,Ca(2+)-S100B | | Descriptor: | 13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine, CALCIUM ION, Protein S100-B | | Authors: | Charpentier, T.H, Weber, D.J, Wilder, P.W. | | Deposit date: | 2010-01-28 | | Release date: | 2010-12-29 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction.
Int.J.High Throughput Screen, 2010, 2010
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3LK0
 | | X-ray structure of bovine SC0067,Ca(2+)-S100B | | Descriptor: | 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine, CALCIUM ION, Protein S100-B | | Authors: | Charpentier, T.H, Weber, D.J, Wilder, P.W. | | Deposit date: | 2010-01-26 | | Release date: | 2010-12-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction.
Int J High Throughput Screen, 2010, 2010
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3LK1
 | | X-ray structure of bovine SC0322,Ca(2+)-S100B | | Descriptor: | 2-sulfanylbenzoic acid, CALCIUM ION, ETHYL MERCURY ION, ... | | Authors: | Charpentier, T.H, Weber, D.J, Wilder, P.W. | | Deposit date: | 2010-01-26 | | Release date: | 2010-12-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction.
Int J High Throughput Screen, 2010, 2010
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