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6Q4C
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BU of 6q4c by Molmil
CDK2 in complex with FragLite16
Descriptor: 4-bromanyl-1,8-naphthyridine, Cyclin-dependent kinase 2
Authors:Wood, D.J, Martin, M.P, Noble, M.E.M.
Deposit date:2018-12-05
Release date:2019-03-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
6Q4F
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BU of 6q4f by Molmil
CDK2 in complex with FragLite32
Descriptor: Cyclin-dependent kinase 2, PYRIDINE-2,6-DIAMINE
Authors:Wood, D.J, Martin, M.P, Noble, M.E.M.
Deposit date:2018-12-05
Release date:2019-03-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
1TFN
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BU of 1tfn by Molmil
STRUCTURE REFINEMENT FOR A 24-NUCLEOTIDE RNA HAIRPIN, NMR, MINIMIZED AVERAGE STRUCTURE
Descriptor: RNA (5'-R(*GP*GP*GP*AP*CP*UP*GP*AP*CP*GP*AP*UP*CP*AP*CP*GP*CP*AP*GP*UP*CP*UP*AP*U)-3')
Authors:Kerwood, D.J, Borer, P.N.
Deposit date:1996-07-10
Release date:1997-02-12
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structure Refinement for a 24-Nucleotide RNA Hairpin
MAGN.RESON.CHEM., 33, 1996
1JTW
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BU of 1jtw by Molmil
Structure of SL4 RNA from the HIV-1 Packaging Signal
Descriptor: 5'-R(*GP*GP*GP*UP*GP*CP*GP*AP*GP*AP*GP*CP*GP*UP*CP*A)-3', SODIUM ION
Authors:Kerwood, D.J, Cavaluzzi, M.J, Borer, P.N.
Deposit date:2001-08-22
Release date:2001-12-12
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structure of SL4 RNA from the HIV-1 packaging signal.
Biochemistry, 40, 2001
7PPX
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BU of 7ppx by Molmil
ATAD2 in complex with FragLite3
Descriptor: 1,2-ETHANEDIOL, 4-bromanyl-1,2-oxazole, ATPase family AAA domain-containing protein 2, ...
Authors:Turberville, S, Martin, M.P, Hope, I, Wood, D.J, Ng, Y.M, Heath, R, Endicott, J.A, Noble, M.E.M.
Deposit date:2021-09-15
Release date:2022-09-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
2C0O
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BU of 2c0o by Molmil
Src family kinase Hck with bound inhibitor A-770041
Descriptor: CALCIUM ION, N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE, TYROSINE-PROTEIN KINASE HCK
Authors:Borhani, D.W, Burchat, A, Calderwood, D.J, Hirst, G.C, Li, B, Loew, A.
Deposit date:2005-09-06
Release date:2006-09-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.
Bioorg.Med.Chem.Lett., 16, 2006
2C0I
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BU of 2c0i by Molmil
Src family kinase Hck with bound inhibitor A-420983
Descriptor: CALCIUM ION, N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE, TYROSINE-PROTEIN KINASE HCK
Authors:Borhani, D.W, Burchat, A, Calderwood, D.J, Hirst, G.C, Li, B, Loew, A.
Deposit date:2005-09-03
Release date:2006-09-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.
Bioorg.Med.Chem.Lett., 16, 2006
2C0T
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BU of 2c0t by Molmil
Src family kinase Hck with bound inhibitor A-641359
Descriptor: CALCIUM ION, N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE, TYROSINE-PROTEIN KINASE HCK
Authors:Borhani, D.W, Burchat, A, Calderwood, D.J, Hirst, G.C, Li, B, Loew, A.
Deposit date:2005-09-07
Release date:2006-09-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.
Bioorg.Med.Chem.Lett., 16, 2006
6SLZ
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BU of 6slz by Molmil
Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist
Descriptor: (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide, Nuclear receptor ROR-gamma
Authors:Amaudrut, J, Argiriadi, M.A, Barth, M, Breinlinger, E.C, Calderwood, D.J, Cusack, K.P, Kort, M.E, Montalbetti, C, Potin, D, Poupardin, O, Spitzer, L.
Deposit date:2019-08-21
Release date:2020-09-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist
To Be Published
1BN0
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BU of 1bn0 by Molmil
SL3 HAIRPIN FROM THE PACKAGING SIGNAL OF HIV-1, NMR, 11 STRUCTURES
Descriptor: SL3 RNA HAIRPIN
Authors:Pappalardo, L, Kerwood, D.J, Pelczer, I, Borer, P.N.
Deposit date:1998-07-31
Release date:1999-04-27
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Three-dimensional folding of an RNA hairpin required for packaging HIV-1.
J.Mol.Biol., 282, 1998
6Q2W
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BU of 6q2w by Molmil
Crystal structure of human ROR gamma LBD in complex with a quinoline sulfonamide inverse agonist
Descriptor: (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide, Nuclear receptor ROR-gamma
Authors:Ciesielski, F, Amaudrut, J, Argiriadi, M.A, Barth, M, Breinlinger, E.C, Calderwood, D.J, Cusack, K.P, Kort, M.E, Montalbetti, C, Potin, D, Poupardin, O, Spitzer, L.
Deposit date:2018-12-03
Release date:2019-05-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery of novel quinoline sulphonamide derivatives as potent, selective and orally active ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 29, 2019
1OSW
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BU of 1osw by Molmil
The Stem of SL1 RNA in HIV-1: Structure and Nucleocapsid Protein Binding for a 1X3 Internal Loop
Descriptor: 5'-R(*GP*GP*AP*GP*GP*CP*GP*CP*UP*AP*CP*GP*GP*CP*GP*AP*GP*GP*CP*UP*CP*CP*A)-3'
Authors:Yuan, Y, Kerwood, D.J, Paoletti, A.C, Shubsda, M.F, Borer, P.N.
Deposit date:2003-03-20
Release date:2003-05-20
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Stem of SL1 RNA in HIV-1: Structure and Nucleocapsid Protein Binding for a 1X3 Internal Loop
Biochemistry, 42, 2003
2NA5
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BU of 2na5 by Molmil
NMR solution structure of vitamin B12 conjugates of PYY3-36
Descriptor: CYANOCOBALAMIN, Peptide YY
Authors:Doyle, R.P, Henry, K.E, Roth, C.L, Kerwood, D.J, Allis, D.G, Holz, G.G, Zubieta, J.
Deposit date:2015-12-21
Release date:2016-09-21
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Solution Structure and Constrained Molecular Dynamics Study of Vitamin B12 Conjugates of the Anorectic Peptide PYY(3-36).
Chemmedchem, 11, 2016
7KPA
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BU of 7kpa by Molmil
asymmetric hTNF-alpha
Descriptor: 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one, Tumor necrosis factor
Authors:Fox III, D, Lukacs, C.M, Ceska, T.
Deposit date:2020-11-10
Release date:2021-01-13
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A conformation-selective monoclonal antibody against a small molecule-stabilised signalling-deficient form of TNF.
Nat Commun, 12, 2021
7KPB
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BU of 7kpb by Molmil
Human TNF-alpha TNFR1 complex bound to conformationally selective antibody
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one, Fab1974 - Heavy Chain, ...
Authors:Fox III, D, Conrady, D.G, Lowe, M, Ceska, T.
Deposit date:2020-11-10
Release date:2021-01-13
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3 Å)
Cite:A conformation-selective monoclonal antibody against a small molecule-stabilised signalling-deficient form of TNF
Nat Commun, 12, 2021
7Z9I
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BU of 7z9i by Molmil
ATAD2 in complex with PepLite-Ala
Descriptor: (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ...
Authors:Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M.
Deposit date:2022-03-21
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
7Z9U
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BU of 7z9u by Molmil
ATAD2 in complex with Acetyl-Lys
Descriptor: (2S)-2,6-diacetamido-N-methyl-hexanamide, 1,2-ETHANEDIOL, ARGININE, ...
Authors:Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M.
Deposit date:2022-03-21
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
7ZAA
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BU of 7zaa by Molmil
BRD4 in complex with FragLite11
Descriptor: GLYCEROL, Isoform C of Bromodomain-containing protein 4, ~{N}-(4-bromophenyl)ethanamide
Authors:Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M.
Deposit date:2022-03-22
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
7ZAJ
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BU of 7zaj by Molmil
BRD4 in complex with FragLite16
Descriptor: 4-bromanyl-1,8-naphthyridine, GLYCEROL, Isoform C of Bromodomain-containing protein 4
Authors:Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M.
Deposit date:2022-03-22
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
7ZAT
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BU of 7zat by Molmil
BRD4 in complex with FragLite20
Descriptor: 4-bromanyl-2-(methoxymethyl)pyridine, GLYCEROL, Isoform C of Bromodomain-containing protein 4
Authors:Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M.
Deposit date:2022-03-22
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
7Z9N
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BU of 7z9n by Molmil
ATAD2 in complex with PepLite-Val
Descriptor: (2~{S})-2-acetamido-~{N}-(3-bromanylpropyl)-3-methyl-butanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ...
Authors:Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M.
Deposit date:2022-03-21
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
7ZA6
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BU of 7za6 by Molmil
BRD4 in complex with FragLite4
Descriptor: 4-bromanylpyridin-2-amine, GLYCEROL, Isoform C of Bromodomain-containing protein 4
Authors:Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M.
Deposit date:2022-03-22
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
7Z9H
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BU of 7z9h by Molmil
ATAD2 in complex with PepLite-Asp
Descriptor: (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ...
Authors:Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M.
Deposit date:2022-03-21
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
7ZAD
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BU of 7zad by Molmil
BRD4 in complex with FragLite12
Descriptor: 4-iodanylbenzamide, GLYCEROL, Isoform C of Bromodomain-containing protein 4
Authors:Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M.
Deposit date:2022-03-22
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
7Z9S
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BU of 7z9s by Molmil
ATAD2 in complex with PepLite-Arg
Descriptor: (2~{S})-2-acetamido-5-carbamimidamido-~{N}-prop-2-enyl-pentanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ...
Authors:Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M.
Deposit date:2022-03-21
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022

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