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6P5W
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BU of 6p5w by Molmil
Structure of DCN1 bound to 3-methyl-N-((4S,5S)-3-methyl-6-oxo-1-phenyl-4-(p-tolyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
Descriptor: 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide, Lysozyme,DCN1-like protein 1 chimera
Authors:Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A.
Deposit date:2019-05-31
Release date:2019-09-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation.
J.Med.Chem., 62, 2019
6P5V
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BU of 6p5v by Molmil
Structure of DCN1 bound to N-((4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-methylbenzamide
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Lysozyme,DCN1-like protein 1 fusion, N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide
Authors:Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A.
Deposit date:2019-05-31
Release date:2019-09-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.398 Å)
Cite:Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation.
J.Med.Chem., 62, 2019
5V89
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BU of 5v89 by Molmil
Structure of DCN4 PONY domain bound to CUL1 WHB
Descriptor: Cullin-1, DCN1-like protein 4
Authors:Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T.
Deposit date:2017-03-21
Release date:2017-05-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
5V83
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BU of 5v83 by Molmil
Structure of DCN1 bound to NAcM-HIT
Descriptor: Lysozyme,DCN1-like protein 1 chimera, N-(1-benzylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
Authors:Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T.
Deposit date:2017-03-21
Release date:2017-05-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.002 Å)
Cite:Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
5V86
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BU of 5v86 by Molmil
Structure of DCN1 bound to NAcM-OPT
Descriptor: Lysozyme,DCN1-like protein 1, N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea
Authors:Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T.
Deposit date:2017-03-21
Release date:2017-05-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.374 Å)
Cite:Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
5V88
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BU of 5v88 by Molmil
Structure of DCN1 bound to NAcM-COV
Descriptor: Lysozyme,DCN1-like protein 1, N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide
Authors:Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T.
Deposit date:2017-03-21
Release date:2017-05-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
6BG5
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BU of 6bg5 by Molmil
Structure of 1-(benzo[d][1,3]dioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea bound to DCN1
Descriptor: Endolysin, DCN1-like protein 1 chimera, N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
Authors:Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T.
Deposit date:2017-10-27
Release date:2018-09-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation.
J. Med. Chem., 61, 2018
6BG3
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BU of 6bg3 by Molmil
Structure of (3S,4S)-1-benzyl-4-(3-(3-(trifluoromethyl)phenyl)ureido)piperidin-3-yl acetate bound to DCN1
Descriptor: Endolysin, DCN1-like protein 1 chimera, N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4-yl}-N'-[3-(trifluoromethyl)phenyl]urea
Authors:Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T.
Deposit date:2017-10-27
Release date:2018-09-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation.
J. Med. Chem., 61, 2018
7KWA
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BU of 7kwa by Molmil
Structure of DCN1 bound to N-((4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
Descriptor: Endolysin,DCN1-like protein 1, N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
Authors:Kim, H.S, Hammill, J.T, Schulman, B.A, Guy, R.K, Scott, D.C.
Deposit date:2020-11-30
Release date:2021-07-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.572 Å)
Cite:Improvement of Oral Bioavailability of Pyrazolo-Pyridone Inhibitors of the Interaction of DCN1/2 and UBE2M.
J.Med.Chem., 64, 2021
3ZQT
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BU of 3zqt by Molmil
TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING
Descriptor: 4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL, ANDROGEN RECEPTOR, SULFATE ION, ...
Authors:Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A.
Deposit date:2011-06-10
Release date:2011-12-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
J.Med.Chem., 54, 2011
5N2M
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BU of 5n2m by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
Authors:Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2017-02-07
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue
To Be Published
5N2L
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BU of 5n2l by Molmil
Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, SULFATE ION, ...
Authors:Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2017-02-07
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue
To Be Published
1YOK
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BU of 1yok by Molmil
crystal structure of human LRH-1 bound with TIF-2 peptide and phosphatidylglycerol
Descriptor: (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, Nuclear receptor coactivator 2, Orphan nuclear receptor NR5A2
Authors:Krylova, I.N, Sablin, E.P, Moore, J, Xu, R.X, Waitt, G.M, MacKay, J.A, Juzumiene, D, Bynum, J.M, Madauss, K, Montana, V, Lebedeva, L, Suzawa, M, Williams, J.D, Williams, S.P, Guy, R.K, Thornton, J.W, Fletterick, R.J, Willson, T.M, Ingraham, H.A.
Deposit date:2005-01-27
Release date:2005-07-19
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1.
Cell(Cambridge,Mass.), 120, 2005
2YLO
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BU of 2ylo by Molmil
TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING
Descriptor: 1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE, ANDROGEN RECEPTOR, SULFATE ION, ...
Authors:Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A.
Deposit date:2011-06-04
Release date:2011-07-06
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
J.Med.Chem., 54, 2011
2YLP
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BU of 2ylp by Molmil
TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING
Descriptor: 3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACID, ANDROGEN RECEPTOR, SULFATE ION, ...
Authors:Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A.
Deposit date:2011-06-04
Release date:2011-07-06
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
J.Med.Chem., 54, 2011
2YLQ
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BU of 2ylq by Molmil
TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING
Descriptor: 3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFANYLPROPANOIC ACID, ANDROGEN RECEPTOR, SULFATE ION, ...
Authors:Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A.
Deposit date:2011-06-04
Release date:2011-07-06
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
J.Med.Chem., 54, 2011
1T65
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BU of 1t65 by Molmil
Crystal structure of the androgen receptor ligand binding domain with DHT and a peptide derived form its physiological coactivator GRIP1 NR box 2 bound in a non-helical conformation
Descriptor: 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, Nuclear receptor coactivator 2
Authors:Estebanez-Perpina, E, Moore, J.M.R, Mar, E, Nguyen, P, Delgado-Rodrigues, E, Baxter, J.D, Webb, P, Fletterick, R.J, Guy, R.K.
Deposit date:2004-05-05
Release date:2005-01-25
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:The Molecular Mechanisms of Coactivator Utilization in Ligand-dependent Transactivation by the Androgen Receptor.
J.Biol.Chem., 280, 2005
1T5Z
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BU of 1t5z by Molmil
Crystal Structure of the Androgen Receptor Ligand Binding Domain (LBD) with DHT and a peptide derived from its physiological coactivator ARA70
Descriptor: 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, Nuclear receptor coactivator 4
Authors:Estebanez-Perpina, E, Moore, J.M.R, Mar, E, Nguyen, P, Delgado-Rodrigues, E, Baxter, J.D, Webb, P, Fletterick, R.J, Guy, R.K.
Deposit date:2004-05-05
Release date:2005-01-25
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The Molecular Mechanisms of Coactivator Utilization in Ligand-dependent Transactivation by the Androgen Receptor.
J.Biol.Chem., 280, 2005
1T63
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BU of 1t63 by Molmil
Crystal Structure of the Androgen Receptor Ligand Binding Domain with DHT and a peptide derived from its physiological coactivator GRIP1 NR box3
Descriptor: 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, Nuclear receptor coactivator 2
Authors:Estebanez-Perpina, E, Moore, J.M.R, Mar, E, Nguyen, P, Delgado-Rodrigues, E, Baxter, J.D, Webb, P, Fletterick, R.J, Guy, R.K.
Deposit date:2004-05-05
Release date:2005-01-25
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:The Molecular Mechanisms of Coactivator Utilization in Ligand-dependent Transactivation by the Androgen Receptor.
J.Biol.Chem., 280, 2005
1XJ7
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BU of 1xj7 by Molmil
Complex Androgen Receptor LBD and RAC3 peptide
Descriptor: 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, RAC3 derived peptide
Authors:Estebanez-Perpina, E, Moore, J.M.R, Mar, E, Nguyen, P, Delgado-Rodrigues, E, Baxter, J.D, Buehrer, B.M, Webb, P, Fletterick, R.J, Guy, R.K.
Deposit date:2004-09-22
Release date:2005-01-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The Molecular Mechanisms of Coactivator Utilization in Ligand-dependent Transactivation by the Androgen Receptor
J.Biol.Chem., 280, 2005
1YOW
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BU of 1yow by Molmil
human Steroidogenic Factor 1 LBD with bound Co-factor Peptide
Descriptor: PHOSPHATIDYL ETHANOL, Steroidogenic factor 1, TIF2 peptide
Authors:Krylova, I.N, Sablin, E.P, Xu, R.X, Waitt, G.M, Juzumiene, D, Williams, J.D, Ingraham, H.A, Willson, T.M, Williams, S.P, Montana, V, Madauss, K.P, Moore, J, Bynum, J.M, Lebedeva, L, MacKay, J.A, Suzawa, M, Guy, R.K, Thornton, J.W.
Deposit date:2005-01-28
Release date:2005-05-10
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1
Cell(Cambridge,Mass.), 120, 2005
2PIW
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BU of 2piw by Molmil
Androgen receptor with small molecule
Descriptor: 3,5,3'TRIIODOTHYRONINE, 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor
Authors:Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R.
Deposit date:2007-04-13
Release date:2007-09-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:A surface on the androgen receptor that allosterically regulates coactivator binding.
Proc.Natl.Acad.Sci.Usa, 104, 2007
2PIO
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BU of 2pio by Molmil
Androgen receptor LBD with small molecule
Descriptor: 2-METHYL-1H-INDOLE, 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, ...
Authors:Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R.
Deposit date:2007-04-13
Release date:2007-09-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:A surface on the androgen receptor that allosterically regulates coactivator binding.
Proc.Natl.Acad.Sci.Usa, 104, 2007
2PIQ
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BU of 2piq by Molmil
androgen receptor LBD with small molecule
Descriptor: 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL, 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, ...
Authors:Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R.
Deposit date:2007-04-13
Release date:2007-09-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A surface on the androgen receptor that allosterically regulates coactivator binding.
Proc.Natl.Acad.Sci.Usa, 104, 2007
2PIV
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BU of 2piv by Molmil
Androgen receptor with small molecule
Descriptor: 3,5,3'TRIIODOTHYRONINE, 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, ...
Authors:Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R.
Deposit date:2007-04-13
Release date:2007-09-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A surface on the androgen receptor that allosterically regulates coactivator binding.
Proc.Natl.Acad.Sci.Usa, 104, 2007

 

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