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1U6Z
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BU of 1u6z by Molmil
Structure of an E. coli Exopolyphosphatase: Insight into the processive hydrolysis of polyphosphate and its regulation
Descriptor: Exopolyphosphatase, SULFATE ION
Authors:Hasson, M.S, Alvarado, J, Sanders, D.A.
Deposit date:2004-08-02
Release date:2005-12-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Origin of exopolyphosphatase processivity: Fusion of an ASKHA phosphotransferase and a cyclic nucleotide phosphodiesterase homolog.
Structure, 14, 2006
2FH7
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BU of 2fh7 by Molmil
Crystal structure of the phosphatase domains of human PTP SIGMA
Descriptor: Receptor-type tyrosine-protein phosphatase S
Authors:Alvarado, J, Udupi, R, Smith, D, Koss, J, Wasserman, S.R, Ozyurt, S, Atwell, S, Powell, A, Kearins, M.C, Rooney, I, Maletic, M, Bain, K.T, Freeman, J.C, Russell, M, Thompson, D.A, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2005-12-23
Release date:2006-01-10
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural genomics of protein phosphatases.
J.STRUCT.FUNCT.GENOM., 8, 2007
2I1Y
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BU of 2i1y by Molmil
Crystal structure of the phosphatase domain of human PTP IA-2
Descriptor: GLYCEROL, Receptor-type tyrosine-protein phosphatase
Authors:Faber-Barata, J, Patskovsky, Y, Alvarado, J, Smith, D, Koss, J, Wasserman, S.R, Ozyurt, S, Atwell, S, Powell, A, Kearins, M.C, Maletic, M, Rooney, I, Bain, K.T, Freeman, M, Russell, J.C, Thompson, D.A, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2006-08-15
Release date:2006-08-29
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Structural genomics of protein phosphatases
J.STRUCT.FUNCT.GENOM., 8, 2007
2NX2
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BU of 2nx2 by Molmil
Crystal structure of protein ypsA from Bacillus subtilis, Pfam DUF1273
Descriptor: Hypothetical protein ypsA
Authors:Ramagopal, U.A, Alvarado, J, Dickey, M, Reyes, C, Toro, R, Bain, K, Gheyi, T, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2006-11-16
Release date:2006-12-19
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of hypothetical protein ypsA from Bacillus subtilis.
To be Published
7U9Y
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BU of 7u9y by Molmil
WDR5 bound to 2-(3,5-dimethoxybenzyl)-7-((2-methyl-1H-imidazol-1-yl)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one
Descriptor: (5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one, BENZAMIDINE, WD repeat-containing protein 5
Authors:Rietz, T.
Deposit date:2022-03-11
Release date:2022-04-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.
J.Med.Chem., 65, 2022
7UAS
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BU of 7uas by Molmil
Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization
Descriptor: (5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, WD repeat-containing protein 5
Authors:Zhao, B.
Deposit date:2022-03-14
Release date:2022-05-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.808 Å)
Cite:Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.
J.Med.Chem., 65, 2022
1RXD
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BU of 1rxd by Molmil
Crystal structure of human protein tyrosine phosphatase 4A1
Descriptor: protein tyrosine phosphatase type IVA, member 1; Protein tyrosine phosphatase IVA1
Authors:Sun, J.P, Fedorov, A.A, Almo, S.C, Zhang, Z.Y, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2003-12-18
Release date:2004-12-28
Last modified:2021-02-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural genomics of protein phosphatases.
J.STRUCT.FUNCT.GENOM., 8, 2007
6D9X
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BU of 6d9x by Molmil
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
Descriptor: 2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole, SODIUM ION, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-04-30
Release date:2018-09-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAI
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BU of 6dai by Molmil
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
Descriptor: 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline, DIMETHYL SULFOXIDE, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-05-01
Release date:2018-09-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAR
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BU of 6dar by Molmil
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
Descriptor: DIMETHYL SULFOXIDE, N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide, SULFATE ION, ...
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-05-01
Release date:2018-09-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAS
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BU of 6das by Molmil
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
Descriptor: N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-05-01
Release date:2018-07-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAK
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BU of 6dak by Molmil
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
Descriptor: DIMETHYL SULFOXIDE, N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-05-01
Release date:2018-09-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
7LMI
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BU of 7lmi by Molmil
SARS-CoV-1 3CLPro in complex with N-(4-(1H-pyrazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL
Authors:Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.707 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMD
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BU of 7lmd by Molmil
SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase
Authors:Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LME
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BU of 7lme by Molmil
SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide
Descriptor: 3C-like proteinase, ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
Authors:Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMH
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BU of 7lmh by Molmil
SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(4-(pyridin-3-yl)phenyl)-N-(thiophen-3-ylmethyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL
Authors:Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMJ
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BU of 7lmj by Molmil
SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-(4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ...
Authors:Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.686 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMF
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BU of 7lmf by Molmil
SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase
Authors:Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
7LMG
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BU of 7lmg by Molmil
SARS-CoV-1 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
Descriptor: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ...
Authors:Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R.
Deposit date:2021-02-05
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
6DY7
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BU of 6dy7 by Molmil
WDR5 in complex with a WIN site inhibitor
Descriptor: DIMETHYL SULFOXIDE, N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine, SULFATE ION, ...
Authors:Phan, J, Wang, F, Fesik, S.W.
Deposit date:2018-07-01
Release date:2019-03-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
6E1Y
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BU of 6e1y by Molmil
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
Descriptor: N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-07-10
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.219 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
6DYA
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BU of 6dya by Molmil
WDR5 in complex with a WIN site inhibitor
Descriptor: DIMETHYL SULFOXIDE, N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide, SULFATE ION, ...
Authors:Phan, J, Wang, F, Fesik, S.W.
Deposit date:2018-07-01
Release date:2019-03-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
6E1Z
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BU of 6e1z by Molmil
Displacement of WDR5 from chromatin by a pharmacological WIN site inhibitor with picomolar affinity
Descriptor: 5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-07-10
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
6E23
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BU of 6e23 by Molmil
Displacement of WDR5 from chromatin by a pharmacological WIN site inhibitor with picomolar affinity
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-07-10
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
6E22
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BU of 6e22 by Molmil
Displacement of WDR5 from chromatin by a pharmacological WIN site inhibitor with picomolar affinity
Descriptor: 3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide, SULFATE ION, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-07-10
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019

 

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