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3RO5
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BU of 3ro5 by Molmil
Crystal structure of influenza A virus nucleoprotein with ligand
Descriptor: Nucleocapsid protein, [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
Authors:Pearce, B.C, Edavettal, S, McDonnell, P.A, Lewis, H.A, Steinbacher, S, Baldwin, E.T, Langley, D.R, Maskos, K, Mortl, M, Kiefersauer, R.
Deposit date:2011-04-25
Release date:2011-09-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Inhibition of influenza virus replication via small molecules that induce the formation of higher-order nucleoprotein oligomers.
Proc.Natl.Acad.Sci.USA, 108, 2011
3TG6
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BU of 3tg6 by Molmil
Crystal Structure of Influenza A Virus nucleoprotein with Ligand
Descriptor: Nucleocapsid protein, [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
Authors:Pearce, B.C, Lewis, H.A, McDonnell, P.A, Steinbacher, S, Kiefersauer, R, Mortl, M, Maskos, K, Edavettal, S, Baldwin, E.T, Langley, D.R.
Deposit date:2011-08-17
Release date:2012-08-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3 Å)
Cite:Biophysical and Structural Characterization of a Novel Class of Influenza Virus Inhibitors
To be Published
5DXU
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BU of 5dxu by Molmil
p110delta/p85alpha with GDC-0326
Descriptor: (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A.
Deposit date:2015-09-23
Release date:2016-01-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
5DXT
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BU of 5dxt by Molmil
p110alpha with GDC-0326
Descriptor: (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A.
Deposit date:2015-09-23
Release date:2016-01-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
5DXH
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BU of 5dxh by Molmil
p110alpha/p85alpha with compound 5
Descriptor: Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate
Authors:Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A.
Deposit date:2015-09-23
Release date:2016-01-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
4DYS
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BU of 4dys by Molmil
Crystal Structure of Apo Swine Flu Influenza Nucleoprotein
Descriptor: Nucleocapsid protein
Authors:Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R.
Deposit date:2012-02-29
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:To be determined
To be Published
4DYA
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BU of 4dya by Molmil
Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-885986 Ligand Bound
Descriptor: N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]furan-2-carboxamide, Nucleocapsid protein
Authors:Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R.
Deposit date:2012-02-28
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:To be determined
To be Published
4DYP
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BU of 4dyp by Molmil
Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-831780 Ligand Bound
Descriptor: Nucleocapsid protein, [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
Authors:Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R.
Deposit date:2012-02-29
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:To be determined
To be Published
4DYT
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BU of 4dyt by Molmil
Crystal Structure of WSN/A Influenza Nucleoprotein with Three Mutations (E53D, Y289H, Y313V)
Descriptor: Nucleocapsid protein
Authors:Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R.
Deposit date:2012-02-29
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3 Å)
Cite:To be determined
To be Published
4DYN
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BU of 4dyn by Molmil
Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-885838 Ligand Bound
Descriptor: N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide, Nucleocapsid protein
Authors:Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R.
Deposit date:2012-02-29
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:To be determined
To be Published
4DYB
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BU of 4dyb by Molmil
Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-883559 Ligand Bound
Descriptor: N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thiophene-2-carboxamide, Nucleocapsid protein
Authors:Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R.
Deposit date:2012-02-28
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:To be determined
To be Published
2OM5
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BU of 2om5 by Molmil
N-Terminal Fragment of Human TAX1
Descriptor: Contactin 2
Authors:Moertl, M, Sonderegger, P, Diederichs, K, Welte, W.
Deposit date:2007-01-20
Release date:2007-11-20
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3.07 Å)
Cite:The crystal structure of the ligand-binding module of human TAG-1 suggests a new mode of homophilic interaction
Protein Sci., 16, 2007
4H58
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BU of 4h58 by Molmil
BRAF in complex with compound 3
Descriptor: CHLORIDE ION, N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine, Serine/threonine-protein kinase B-raf
Authors:Vasbinder, M, Aquila, B, Augustin, M, Chueng, T, Cook, D, Drew, L, Fauber, B, Glossop, S, Godin, R, Grondine, M, Hennessy, E, Johannes, J, Lee, S, Lyne, P, Moertl, M, Omer, C, Palakurthi, S, Pontz, T, Read, J, Sha, L, Shen, M, Steinbacher, S, Wang, H, Wu, A, Ye, M, Bagal, B.
Deposit date:2012-09-18
Release date:2013-02-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Discovery and Optimization of a Novel Series of Potent Mutant B-Raf(V600E) Selective Kinase Inhibitors.
J.Med.Chem., 56, 2013
4BB4
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BU of 4bb4 by Molmil
ephB4 kinase domain inhibitor complex
Descriptor: EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION, N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
Authors:Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L.
Deposit date:2012-09-19
Release date:2013-02-27
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery and Optimization of a Novel Series of Potent Mutant B-Raf V600E Selective Kinase Inhibitors.
J.Med.Chem., 56, 2013

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