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4JXI
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BU of 4jxi by Molmil
Directed evolution and rational design of a de novo designed esterase toward improved catalysis. Northeast Structural Genomics Consortium (NESG) Target OR184
Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, BROMIDE ION, GLYCEROL, ...
Authors:Kuzin, A, Smith, M.D, Richter, F, Lew, S, Seetharaman, R, Bryan, C, Lech, Z, Kiss, G, Moretti, R, Maglaqui, M, Xiao, R, Kohan, E, Smith, M, Everett, J.K, Nguyen, R, Pande, V, Hilvert, D, Kornhaber, G, Baker, D, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-03-28
Release date:2013-05-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Directed evolution and rational design of a de novo designed esterase toward improved catalysis. Northeast Structural Genomics Consortium (NESG) Target OR184
To be Published
2P09
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BU of 2p09 by Molmil
Structural Insights into the Evolution of a Non-Biological Protein
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, PENTAETHYLENE GLYCOL, ...
Authors:Smith, M, Rosenow, M, Wang, M, Allen, J.P, Szostak, J.W, Chaput, J.C.
Deposit date:2007-02-28
Release date:2007-06-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural insights into the evolution of a non-biological protein: importance of surface residues in protein fold optimization.
PLoS ONE, 2, 2007
2P05
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BU of 2p05 by Molmil
Structural Insights into the Evolution of a Non-Biological Protein
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, PENTAETHYLENE GLYCOL, ...
Authors:Smith, M, Rosenow, M, Wang, M, Allen, J.P, Szostak, J.W, Chaput, J.C.
Deposit date:2007-02-28
Release date:2007-06-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural insights into the evolution of a non-biological protein: importance of surface residues in protein fold optimization.
PLoS ONE, 2, 2007
9BWT
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BU of 9bwt by Molmil
human sodium chloride cotransporter NCC S344E in the phosphorylation state and in complex with hydrochlorothiazide
Descriptor: 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, ADENOSINE-5'-TRIPHOSPHATE, Solute carrier family 12 member 3
Authors:Cao, E.H, Zhao, Y.X.
Deposit date:2024-05-21
Release date:2024-09-04
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Structural bases for Na + -Cl - cotransporter inhibition by thiazide diuretic drugs and activation by kinases.
Nat Commun, 15, 2024
8VPN
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BU of 8vpn by Molmil
Phosphorylated human NCC in complex with indapamide
Descriptor: 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide, ADENOSINE-5'-TRIPHOSPHATE, Solute carrier family 12 member 3
Authors:Zhao, Y.X, Cao, E.H.
Deposit date:2024-01-16
Release date:2024-09-04
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Structural bases for Na + -Cl - cotransporter inhibition by thiazide diuretic drugs and activation by kinases.
Nat Commun, 15, 2024
8VPP
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BU of 8vpp by Molmil
Phosphorylated human NCC in complex with chlorthalidone
Descriptor: 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide, Solute carrier family 12 member 3
Authors:Zhao, Y.X, Cao, E.H.
Deposit date:2024-01-16
Release date:2024-09-04
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Structural bases for Na + -Cl - cotransporter inhibition by thiazide diuretic drugs and activation by kinases.
Nat Commun, 15, 2024
3M1O
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BU of 3m1o by Molmil
Human Transthyretin (TTR) complexed with 2-((3,5-dichloro-4-hydroxyphenyl)amino)benzoic acid
Descriptor: 2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid, Transthyretin
Authors:Kolstoe, S.E, Wood, S.P.
Deposit date:2010-03-05
Release date:2010-11-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Trapping of palindromic ligands within native transthyretin prevents amyloid formation.
Proc.Natl.Acad.Sci.USA, 107, 2010
5VNS
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BU of 5vns by Molmil
M.tb Antigen 85C Acyl-Enzyme Intermediate with Tetrahydrolipstatin
Descriptor: (2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXYHEXADECANOIC ACID, (4S)-2-METHYL-2,4-PENTANEDIOL, Diacylglycerol acyltransferase/mycolyltransferase Ag85C, ...
Authors:Goins, C.M, Ronning, D.R.
Deposit date:2017-05-01
Release date:2018-01-24
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Mycolyltransferase fromMycobacterium tuberculosisin covalent complex with tetrahydrolipstatin provides insights into antigen 85 catalysis.
J. Biol. Chem., 293, 2018
3Q96
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BU of 3q96 by Molmil
B-Raf kinase domain in complex with a tetrahydronaphthalene inhibitor
Descriptor: (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide, Serine/threonine-protein kinase B-raf
Authors:Sintchak, M.D, Aertgeerts, K, Yano, J.
Deposit date:2011-01-07
Release date:2011-03-23
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Design and optimization of potent and orally bioavailable tetrahydronaphthalene raf inhibitors.
J.Med.Chem., 54, 2011
3IPB
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BU of 3ipb by Molmil
Human Transthyretin (TTR) complexed with a palindromic bivalent amyloid inhibitor (11 carbon linker).
Descriptor: 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid, Transthyretin
Authors:Kolstoe, S.E, Wood, S.P, Pepys, M.B.
Deposit date:2009-08-17
Release date:2010-11-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Trapping of palindromic ligands within native transthyretin prevents amyloid formation.
Proc.Natl.Acad.Sci.USA, 107, 2010
3IPE
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BU of 3ipe by Molmil
Human Transthyretin (TTR) complexed with a palindromic bivalent amyloid inhibitor (7 carbon linker).
Descriptor: 2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid, Transthyretin
Authors:Kolstoe, S.E, Wood, S.P, Pepys, M.B.
Deposit date:2009-08-17
Release date:2010-11-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Trapping of palindromic ligands within native transthyretin prevents amyloid formation.
Proc.Natl.Acad.Sci.USA, 107, 2010
7POT
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BU of 7pot by Molmil
PI3 kinase delta in complex with N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide
Descriptor: N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Rowland, P, Convery, M.
Deposit date:2021-09-09
Release date:2021-09-29
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.391 Å)
Cite:Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
7POS
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BU of 7pos by Molmil
PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide
Descriptor: 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Rowland, P, Convery, M.
Deposit date:2021-09-09
Release date:2021-09-29
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.493 Å)
Cite:Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
7POR
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BU of 7por by Molmil
PI3 kinase delta in complex with N-[2-(2-fluoro-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)pyridin-4-yl]-2-methoxy-5-(morpholin-4-yl)pyridine-3-sulfonamide
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-pyridine-3-sulfonamide
Authors:Rowland, P, Convery, M.
Deposit date:2021-09-09
Release date:2021-09-29
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
7POP
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BU of 7pop by Molmil
PI3 kinase delta in complex with 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide
Descriptor: 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Rowland, P, Convery, M.
Deposit date:2021-09-09
Release date:2021-09-29
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.491 Å)
Cite:Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021

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