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8APY
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BU of 8apy by Molmil
Crystal structure of the H12A variant of the KDEL receptor bound to sybody
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ER lumen protein-retaining receptor 2, Synthetic nanobody
Authors:Parker, J.L, Smith, K, Newstead, S.
Deposit date:2022-08-10
Release date:2023-08-23
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Crystal structure of the H12A variant of the KDEL receptor bound to sybody
To Be Published
7JJL
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BU of 7jjl by Molmil
Crystal structure of Importin Alpha 3 in complex with human LSD1 NLS
Descriptor: Importin subunit alpha-3, Lysine-specific histone demethylase 1A
Authors:Tu, W.J, McCuaig, R, Tan, H.Y.A, Hardy, K, Seddiki, N, Ali, S, Dahlstrom, J.E, Bean, E.G, Dunn, J, Forwood, J.K, Tsimbalyuk, S, Smith, K, Yip, D, Malik, L, Prasana, T, Milburn, P, Rao, S.
Deposit date:2020-07-27
Release date:2020-08-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Targeting Nuclear LSD1 to Reprogram Cancer Cells and Reinvigorate Exhausted T Cells via a Novel LSD1-EOMES Switch.
Front Immunol, 11, 2020
2BM2
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BU of 2bm2 by Molmil
human beta-II tryptase in complex with 4-(3-Aminomethyl-phenyl)- piperidin-1-yl-(5-phenethyl- pyridin-3-yl)-methanone
Descriptor: 1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERIDIN-4-YL)PHENYL]METHANAMINE, HUMAN BETA2 TRYPTASE
Authors:Maignan, S, Guilloteau, J.-P, Dupuy, A, Levell, J, Astles, P, Eastwood, P, Cairns, J, Houille, O, Aldous, S, Merriman, G, Whiteley, B, Pribish, J, Czekaj, M, Liang, G, Davidson, J, Harrison, T, Morley, A, Watson, S, Fenton, G, Mccarthy, C, Romano, J, Mathew, R, Engers, D, Gardyan, M, Sides, K, Kwong, J, Tsay, J, Rebello, S, Shen, L, Wang, J, Luo, Y, Giardino, O, Lim, H.-K, Smith, K, Pauls, H.
Deposit date:2005-03-09
Release date:2005-03-22
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure Based Design of 4-(3-Aminomethylphenyl) Piperidinyl-1-Amides: Novel, Potent, Selective, and Orally Bioavailable Inhibitors of Bii Tryptase
Bioorg.Med.Chem., 13, 2005
4PTT
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BU of 4ptt by Molmil
Crystal Structure of anti-23F strep Fab C05
Descriptor: ACETATE ION, Antibody pn132p2C05, heavy chain, ...
Authors:Bryson, S, Risnes, L, Damgupta, S, Thomson, C.A, Smith, K, Schrader, J.W, Pai, E.F.
Deposit date:2014-03-11
Release date:2015-03-11
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structures of Preferred Human IgV Genes-Based Protective Antibodies Identify How Conserved Residues Contact Diverse Antigens and Assign Source of Specificity to CDR3 Loop Variation.
J. Immunol., 196, 2016
4PTU
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BU of 4ptu by Molmil
Crystal Structure of anti-23F strep Fab C05 with rhamnose
Descriptor: ACETATE ION, Antibody pn132p2C05, heavy chain, ...
Authors:Bryson, S, Risnes, L, Damgupta, S, Thomson, C.A, Smith, K, Schrader, J.W, Pai, E.F.
Deposit date:2014-03-11
Release date:2015-03-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.511 Å)
Cite:Structures of Preferred Human IgV Genes-Based Protective Antibodies Identify How Conserved Residues Contact Diverse Antigens and Assign Source of Specificity to CDR3 Loop Variation.
J. Immunol., 196, 2016
2RID
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BU of 2rid by Molmil
Crystal structure of the trimeric neck and carbohydrate recognition domain of human surfactant protein D in complex with Allyl 7-O-carbamoyl-L-glycero-D-manno-heptopyranoside
Descriptor: CALCIUM ION, Pulmonary surfactant-associated protein D, prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-heptopyranoside
Authors:Wang, H, Head, J, Kosma, P, Sheikh, S, McDonald, B, Smith, K, Cafarella, T, Seaton, B, Crouch, E.
Deposit date:2007-10-10
Release date:2008-01-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Recognition of heptoses and the inner core of bacterial lipopolysaccharides by surfactant protein d.
Biochemistry, 47, 2008
2RIB
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BU of 2rib by Molmil
Crystal structure of the trimeric neck and carbohydrate recognition domain of human surfactant protein D in complex with L-glycero-D-manno-heptose
Descriptor: CALCIUM ION, L-glycero-alpha-D-manno-heptopyranose, Pulmonary surfactant-associated protein D
Authors:Wang, H, Head, J, Kosma, P, Sheikh, S, McDonald, B, Smith, K, Cafarella, T, Seaton, B, Crouch, E.
Deposit date:2007-10-10
Release date:2008-01-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Recognition of heptoses and the inner core of bacterial lipopolysaccharides by surfactant protein d.
Biochemistry, 47, 2008
2RIA
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BU of 2ria by Molmil
Crystal structure of the trimeric neck and carbohydrate recognition domain of human surfactant protein D in complex with D-glycero-D-manno-heptose
Descriptor: CALCIUM ION, D-glycero-alpha-D-manno-heptopyranose, Pulmonary surfactant-associated protein D
Authors:Wang, H, Head, J, Kosma, P, Sheikh, S, McDonald, B, Smith, K, Cafarella, T, Seaton, B, Crouch, E.
Deposit date:2007-10-10
Release date:2008-01-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Recognition of heptoses and the inner core of bacterial lipopolysaccharides by surfactant protein d.
Biochemistry, 47, 2008
2RIC
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BU of 2ric by Molmil
Crystal structure of the trimeric neck and carbohydrate recognition domain of human surfactant protein D in complex with L-glycero-D-manno-heptopyranosyl-(1-3)-L-glycero-D-manno-heptopyranose
Descriptor: CALCIUM ION, L-glycero-alpha-D-manno-heptopyranose, L-glycero-alpha-D-manno-heptopyranose-(1-3)-L-glycero-alpha-D-manno-heptopyranose, ...
Authors:Wang, H, Head, J, Kosma, P, Sheikh, S, McDonald, B, Smith, K, Cafarella, T, Seaton, B, Crouch, E.
Deposit date:2007-10-10
Release date:2008-01-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Recognition of heptoses and the inner core of bacterial lipopolysaccharides by surfactant protein d.
Biochemistry, 47, 2008
2RIE
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BU of 2rie by Molmil
Crystal structure of the trimeric neck and carbohydrate recognition domain of human surfactant protein D in complex with 2-deoxy-L-glycero-D-manno-heptose
Descriptor: 2-deoxy-beta-L-galacto-heptopyranose, CALCIUM ION, Pulmonary surfactant-associated protein D
Authors:Wang, H, Head, J, Kosma, P, Sheikh, S, McDonald, B, Smith, K, Cafarella, T, Seaton, B, Crouch, E.
Deposit date:2007-10-10
Release date:2008-01-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Recognition of heptoses and the inner core of bacterial lipopolysaccharides by surfactant protein d.
Biochemistry, 47, 2008
2VJ9
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BU of 2vj9 by Molmil
Human BACE-1 in complex with N-((1S,2R)-3-(cyclohexylamino)-2-hydroxy- 1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl) benzamide
Descriptor: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
Deposit date:2007-12-07
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VIZ
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BU of 2viz by Molmil
Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(2-oxo- 1-pyrrolidinyl)-5-(propyloxy)benzamide
Descriptor: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide
Authors:Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas).
Bioorg.Med.Chem.Lett., 18, 2008
2VJ6
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BU of 2vj6 by Molmil
Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide
Descriptor: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VIE
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BU of 2vie by Molmil
Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide
Descriptor: BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
Deposit date:2007-11-30
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VJ7
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BU of 2vj7 by Molmil
Human BACE-1 in complex with 3-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide
Descriptor: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VIY
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BU of 2viy by Molmil
Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(pentylsulfonyl)benzamide
Descriptor: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide
Authors:Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas).
Bioorg.Med.Chem.Lett., 18, 2008
4BS9
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BU of 4bs9 by Molmil
Structure of the heterocyclase TruD
Descriptor: TRUD, ZINC ION
Authors:Koehnke, J, Bent, A.F, Zollman, D, Smith, K, Houssen, W.E, Zhu, X, Mann, G, Lebl, T, Scharff, R, Shirran, S, Botting, C.H, Jaspars, M, Schwarz-Linek, U, Naismith, J.H.
Deposit date:2013-06-09
Release date:2013-11-06
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The Cyanobactin Heterocyclase Enzyme: A Processive Adenylase that Operates with a Defined Order of Reaction.
Angew.Chem.Int.Ed.Engl., 52, 2013
2N1E
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BU of 2n1e by Molmil
MAX1 peptide fibril
Descriptor: MAX1 peptide
Authors:Nagy-Smith, K, Moore, E, Schneider, J, Tycko, R.
Deposit date:2015-03-30
Release date:2015-07-29
Last modified:2023-06-14
Method:SOLID-STATE NMR
Cite:Molecular structure of monomorphic peptide fibrils within a kinetically trapped hydrogel network.
Proc.Natl.Acad.Sci.USA, 112, 2015
5FC8
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BU of 5fc8 by Molmil
Mouse importin alpha: Dengue 3 NS5 C-terminal NLS peptide complex
Descriptor: Importin subunit alpha-1, Nonstructural protein 5
Authors:Smith, K.M, Forwood, J.K.
Deposit date:2015-12-15
Release date:2016-05-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The C-terminal 18 Amino Acid Region of Dengue Virus NS5 Regulates its Subcellular Localization and Contains a Conserved Arginine Residue Essential for Infectious Virus Production.
PLoS Pathog., 12, 2016
7Z5Q
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BU of 7z5q by Molmil
Crystal structure of human insulin, crystallised in the presence of macrophage migration inhibitory factor (MIF) and p-Hydroxyphenylpyruvate (HPP)
Descriptor: Insulin, Insulin A chain, SULFATE ION
Authors:van den Elsen, J.M.H, Wahid, A.A, Crennell, S.J.
Deposit date:2022-03-09
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Dissociation of Hexameric Insulin Facilitated by Macrophage Migration Inhibitory Factor Indicates a Novel Role in Insulin Signalling
To Be Published
7Z5L
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BU of 7z5l by Molmil
Crystal structure of human insulin, crystallised in the presence of macrophage migration inhibitory factor (MIF) and dimethyl sulfoxide (DMSO)
Descriptor: GLYCEROL, Insulin A chain, Insulin B chain, ...
Authors:van den Elsen, J.M.H, Wahid, A.A, Crennell, C.
Deposit date:2022-03-09
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Dissociation of Hexameric Insulin Facilitated by Macrophage Migration Inhibitory Factor Indicates a Novel Role in Insulin Signalling
To Be Published
2GGX
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BU of 2ggx by Molmil
Crystal structure of the trimer neck and carbohydrate recognition domain of human surfactant protein D in complex with p-nitrophenyl maltoside
Descriptor: 4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GALACTOPYRANOSIDE, CALCIUM ION, Pulmonary surfactant-associated protein D
Authors:Head, J.
Deposit date:2006-03-24
Release date:2006-05-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Contributions of Phenylalanine 335 to Ligand Recognition by Human Surfactant Protein D: ring interactions with Sp-D ligands
J.Biol.Chem., 281, 2006
2GGU
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BU of 2ggu by Molmil
crystal structure of the trimeric neck and carbohydrate recognition domain of human surfactant protein D in complex with maltotriose
Descriptor: CALCIUM ION, Pulmonary surfactant-associated protein D, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Head, J.F.
Deposit date:2006-03-24
Release date:2006-05-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Contributions of Phenylalanine 335 to Ligand Recognition by Human Surfactant Protein D: ring interactions with Sp-D ligands
J.Biol.Chem., 281, 2006
5JAN
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BU of 5jan by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: 1,3-dimethyl-6-(2-methylpropoxy)pyrimidine-2,4(1H,3H)-dione, CALCIUM ION, CHLORIDE ION, ...
Authors:Day, P.J.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAT
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BU of 5jat by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: 3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Day, P.J.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016

 

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