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1AKP
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BU of 1akp by Molmil
SEQUENTIAL 1H,13C AND 15N NMR ASSIGNMENTS AND SOLUTION CONFORMATION OF APOKEDARCIDIN
Descriptor: APOKEDARCIDIN
Authors:Constantine, K.L, Colson, K.L, Wittekind, M, Friedrichs, M.S, Zein, N, Tuttle, J, Langley, D.R, Leet, J.E, Schroeder, D.R, Lam, K.S, Farmer II, B.T, Metzler, W.J, Bruccoleri, R.E, Mueller, L.
Deposit date:1994-06-20
Release date:1994-08-31
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:Sequential 1H, 13C, and 15N NMR assignments and solution conformation of apokedarcidin.
Biochemistry, 33, 1994
8SGF
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BU of 8sgf by Molmil
KLHDC2 Kelch Domain with KLHDC2 c-terminal peptide bound
Descriptor: GLYCEROL, HIS-SER-VAL-ASN-GLN-ARG-PHE-GLY-SER-ASN-ASN-THR-SER-GLY-SER, Kelch domain-containing protein 2
Authors:Digianantonio, K.M, Bekes, M, Langley, D.R, Zimmerman, K.
Deposit date:2023-04-12
Release date:2024-01-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.418 Å)
Cite:Co-opting the E3 ligase KLHDC2 for targeted protein degradation by small molecules.
Nat.Struct.Mol.Biol., 31, 2024
8SGE
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BU of 8sge by Molmil
KLHDC2 Kelch Domain with ligand KDRLKZ-1
Descriptor: GLYCEROL, Kelch domain-containing protein 2, [(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]acetic acid
Authors:Digianantonio, K.M, Bekes, M, Langley, D.R, Zimmerman, K.
Deposit date:2023-04-12
Release date:2024-01-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.509 Å)
Cite:Co-opting the E3 ligase KLHDC2 for targeted protein degradation by small molecules.
Nat.Struct.Mol.Biol., 31, 2024
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
4CL1
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BU of 4cl1 by Molmil
The crystal structure of NS5A domain 1 from genotype 1a reveals new clues to the mechanism of action for dimeric HCV inhibitors
Descriptor: NON-STRUCTURAL PROTEIN 5A, SULFATE ION, ZINC ION
Authors:Lambert, S.M, Langley, D.R, Garnett, J.A, Angell, R, Hedgethorne, K, Meanwell, N.A, Matthews, S.J.
Deposit date:2014-01-10
Release date:2014-04-02
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:The Crystal Structure of Ns5A Domain 1 from Genotype 1A Reveals New Clues to the Mechanism of Action for Dimeric Hcv Inhibitors.
Protein Sci., 23, 2014
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
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
6UM8
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BU of 6um8 by Molmil
HIV Integrase in complex with Compound-14
Descriptor: (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, DI(HYDROXYETHYL)ETHER, Integrase, ...
Authors:Khan, J.A, Kish, K.
Deposit date:2019-10-09
Release date:2020-03-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors.
J.Med.Chem., 63, 2020
8SH2
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BU of 8sh2 by Molmil
KLHDC2 in complex with EloB and EloC
Descriptor: Elongin-B, Elongin-C, Kelch domain-containing protein 2
Authors:Digianantonio, K.M, Bekes, M.
Deposit date:2023-04-13
Release date:2024-01-03
Last modified:2024-02-28
Method:ELECTRON MICROSCOPY (3.74 Å)
Cite:Co-opting the E3 ligase KLHDC2 for targeted protein degradation by small molecules.
Nat.Struct.Mol.Biol., 31, 2024
5F95
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BU of 5f95 by Molmil
Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
Descriptor: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta
Authors:Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M.
Deposit date:2015-12-09
Release date:2016-02-03
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.525 Å)
Cite:Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
5F94
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BU of 5f94 by Molmil
Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide
Descriptor: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta
Authors:Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M.
Deposit date:2015-12-09
Release date:2016-02-03
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
3I81
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BU of 3i81 by Molmil
Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with BMS-754807 [1-(4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-N-(6-fluoro-3-pyridinyl)-2-methyl-L-prolinamide]
Descriptor: 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide, Insulin-like growth factor 1 receptor
Authors:Sack, J.S.
Deposit date:2009-07-09
Release date:2009-12-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of a 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitor (BMS-754807) of insulin-like growth factor receptor (IGF-1R) kinase in clinical development.
J.Med.Chem., 52, 2009
6XP9
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BU of 6xp9 by Molmil
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide IN COMPLEX WITH (S,S)-1
Descriptor: (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, GLYCEROL, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 fusion
Authors:Khan, J.A.
Deposit date:2020-07-08
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Structure-based amelioration of PXR transactivation in a novel series of macrocyclic allosteric inhibitors of HIV-1 integrase.
Bioorg.Med.Chem.Lett., 30, 2020
2OJ9
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BU of 2oj9 by Molmil
Structure of IGF-1R kinase domain complexed with a benzimidazole inhibitor
Descriptor: 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE, Insulin-like growth factor 1 receptor precursor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD221 antigen)
Authors:Sack, J.S, Jacobson, B.L.
Deposit date:2007-01-12
Release date:2007-05-01
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and initial SAR of 3-(1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-ones as inhibitors of insulin-like growth factor 1-receptor (IGF-1R).
Bioorg.Med.Chem.Lett., 17, 2007
4PTC
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BU of 4ptc by Molmil
Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b
Descriptor: 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide, Glycogen synthase kinase-3 beta
Authors:Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M.
Deposit date:2014-03-10
Release date:2015-04-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.711 Å)
Cite:Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
4PTE
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BU of 4pte by Molmil
Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b
Descriptor: Glycogen synthase kinase-3 beta, N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide
Authors:Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M.
Deposit date:2014-03-10
Release date:2015-04-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.033 Å)
Cite:Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
4PTG
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BU of 4ptg by Molmil
Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b
Descriptor: 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide, Glycogen synthase kinase-3 beta
Authors:Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M.
Deposit date:2014-03-10
Release date:2015-04-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.361 Å)
Cite:Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
2FXE
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BU of 2fxe by Molmil
X-ray crystal structure of HIV-1 protease CRM mutant complexed with atazanavir (BMS-232632)
Descriptor: (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, ACETATE ION, ...
Authors:Sheriff, S, Klei, H.E.
Deposit date:2006-02-05
Release date:2007-02-20
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir.
J.Virol., 81, 2007
2FXD
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BU of 2fxd by Molmil
X-ray crystal structure of HIV-1 protease IRM mutant complexed with atazanavir (BMS-232632)
Descriptor: (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, ACETATE ION, ...
Authors:Klei, H.E, Sheriff, S.
Deposit date:2006-02-04
Release date:2007-02-20
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir.
J.Virol., 81, 2007
6MUG
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BU of 6mug by Molmil
Crystal Structure of HIV-1 B41 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-386150 in Complex with Human Antibodies 3H109L and 35O22 at 3.8 Angstrom
Descriptor: 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Lai, Y.-T, Kwong, P.D.
Deposit date:2018-10-23
Release date:2019-01-16
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.954 Å)
Cite:Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry.
Nat Commun, 10, 2019

 

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