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1BYR
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BU of 1byr by Molmil
CRYSTAL STRUCTURE OF A PHOSPHOLIPASE D FAMILY MEMBER, NUC FROM SALMONELLA TYPHIMURIUM
Descriptor: PROTEIN (ENDONUCLEASE)
Authors:Stuckey, J.A, Dixon, J.E.
Deposit date:1998-10-19
Release date:1999-10-19
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of a phospholipase D family member.
Nat.Struct.Biol., 6, 1999
1BYS
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BU of 1bys by Molmil
CRYSTAL STRUCTURE OF NUC COMPLEXED WITH TUNGSTATE
Descriptor: PROTEIN (ENDONUCLEASE), TUNGSTATE(VI)ION
Authors:Stuckey, J.A, Dixon, J.E.
Deposit date:1998-10-19
Release date:1999-10-19
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of a phospholipase D family member.
Nat.Struct.Biol., 6, 1999
1YPT
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BU of 1ypt by Molmil
CRYSTAL STRUCTURE OF YERSINIA PROTEIN TYROSINE PHOSPHATASE AT 2.5 ANGSTROMS AND THE COMPLEX WITH TUNGSTATE
Descriptor: PROTEIN-TYROSINE PHOSPHATASE YERSINIA (CATALYTIC DOMAIN)
Authors:Stuckey, J.A, Schubert, H.L, Fauman, E.B, Zhang, Z.-Y, Dixon, J.E, Saper, M.A.
Deposit date:1994-09-16
Release date:1994-12-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of Yersinia protein tyrosine phosphatase at 2.5 A and the complex with tungstate.
Nature, 370, 1994
8G2E
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BU of 8g2e by Molmil
PKM2 bound to compound 2
Descriptor: 1,2-ETHANEDIOL, 3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one, MAGNESIUM ION, ...
Authors:Stuckey, J.A.
Deposit date:2023-02-03
Release date:2023-05-17
Last modified:2023-06-07
Method:X-RAY DIFFRACTION (1.838 Å)
Cite:Development of Novel Small-Molecule Activators of Pyruvate Kinase Muscle Isozyme 2, PKM2, to Reduce Photoreceptor Apoptosis.
Pharmaceuticals, 16, 2023
6XOM
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BU of 6xom by Molmil
DCN1 bound to 8
Descriptor: (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide, 1,2-ETHANEDIOL, Lysozyme, ...
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6XOL
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BU of 6xol by Molmil
DCN1 bound to DI-1548
Descriptor: Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6XOP
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BU of 6xop by Molmil
DCN1 bound to inhibitor 10
Descriptor: Lysozyme, DCN1-like protein 1 chimera, N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6XON
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BU of 6xon by Molmil
DCN1 bound to inhibitor 9
Descriptor: (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide, Lysozyme DCN1-like protein 1 chimera
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6XOO
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BU of 6xoo by Molmil
DCN1 bound to DI-1859
Descriptor: Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6XOQ
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BU of 6xoq by Molmil
DCN1 covalently bound to inhibitor 4
Descriptor: (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide, Lysozyme, DCN1-like protein 1 chimera
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6U63
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BU of 6u63 by Molmil
Mcl-1 bound to compound 17
Descriptor: 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Stuckey, J.A.
Deposit date:2019-08-29
Release date:2020-03-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
6U65
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BU of 6u65 by Molmil
Mcl-1 bound to compound 19
Descriptor: 1,2-ETHANEDIOL, 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid, ACETATE ION, ...
Authors:Stuckey, J.A.
Deposit date:2019-08-29
Release date:2020-03-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
6U64
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BU of 6u64 by Molmil
Mcl-1 bound to compound 17
Descriptor: 5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Stuckey, J.A.
Deposit date:2019-08-29
Release date:2020-03-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
6U67
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BU of 6u67 by Molmil
Mcl-1 bound to compound 24
Descriptor: 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid, BIPHENYL, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Stuckey, J.A.
Deposit date:2019-08-29
Release date:2020-03-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
5SYM
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BU of 5sym by Molmil
Cocrystal structure of the human acyl protein thioesterase 1 with an isoform-selective inhibitor, ML348
Descriptor: 1,2-ETHANEDIOL, Acyl-protein thioesterase 1, CHLORIDE ION, ...
Authors:Stuckey, J.A, Labby, K.J, Meagher, J.L, Won, S.J, Martin, B.R.
Deposit date:2016-08-11
Release date:2016-10-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Molecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2).
ACS Chem. Biol., 11, 2016
5SYN
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BU of 5syn by Molmil
Cocrystal structure of the human acyl protein thioesterase 2 with an isoform-selective inhibitor, ML349
Descriptor: 1,2-ETHANEDIOL, 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione, Acyl-protein thioesterase 2
Authors:Stuckey, J.A, Labby, K.J, Meagher, J.L, Won, S.J, Martin, B.R.
Deposit date:2016-08-11
Release date:2016-10-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Molecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2).
ACS Chem. Biol., 11, 2016
5TCC
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BU of 5tcc by Molmil
Complement Factor D inhibited with JH4
Descriptor: (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide, Complement factor D
Authors:Stuckey, J.A.
Deposit date:2016-09-14
Release date:2016-10-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.37 Å)
Cite:Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
5TCA
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BU of 5tca by Molmil
Complement Factor D inhibited with JH3
Descriptor: 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Complement factor D
Authors:Stuckey, J.A.
Deposit date:2016-09-14
Release date:2016-10-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
5VFC
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BU of 5vfc by Molmil
WDR5 bound to inhibitor MM-589
Descriptor: 1,2-ETHANEDIOL, N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide, SULFATE ION, ...
Authors:Stuckey, J.A.
Deposit date:2017-04-07
Release date:2017-06-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Discovery of a Highly Potent, Cell-Permeable Macrocyclic Peptidomimetic (MM-589) Targeting the WD Repeat Domain 5 Protein (WDR5)-Mixed Lineage Leukemia (MLL) Protein-Protein Interaction.
J. Med. Chem., 60, 2017
4YQM
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BU of 4yqm by Molmil
Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-27
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide, Glutathione S-transferase omega-1
Authors:Stuckey, J.A.
Deposit date:2015-03-13
Release date:2016-10-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Nat Commun, 7, 2016
4YQV
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BU of 4yqv by Molmil
Glutathione S-transferase Omega 1 bound to covalent inhibitor C4-10
Descriptor: 2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide, Glutathione S-transferase omega-1
Authors:Stuckey, J.A.
Deposit date:2015-03-13
Release date:2016-10-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Nat Commun, 7, 2016
4YQU
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BU of 4yqu by Molmil
Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-31
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase omega-1, N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide
Authors:Stuckey, J.A.
Deposit date:2015-03-13
Release date:2016-10-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Nat Commun, 7, 2016
4G8R
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BU of 4g8r by Molmil
Crystal Structure of a novel small molecule inactivator bound to plasminogen activator inhibitor-1
Descriptor: (2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-diyl bis(3,4,5-trihydroxybenzoate), Plasminogen activator inhibitor-1, SULFATE ION
Authors:Stuckey, J.A, Lawrence, D.A, Li, S.-H.
Deposit date:2012-07-23
Release date:2013-12-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Mechanistic characterization and crystal structure of a small molecule inactivator bound to plasminogen activator inhibitor-1.
Proc.Natl.Acad.Sci.USA, 110, 2013
4G8O
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BU of 4g8o by Molmil
Crystal Structure of a novel small molecule inactivator bound to plasminogen activator inhibitor-1
Descriptor: (2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-diyl bis(3,4,5-trihydroxybenzoate), 1,2-ETHANEDIOL, Plasminogen activator inhibitor 1, ...
Authors:Stuckey, J.A, Lawrence, D.A, Li, S.-H.
Deposit date:2012-07-23
Release date:2013-12-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Mechanistic characterization and crystal structure of a small molecule inactivator bound to plasminogen activator inhibitor-1.
Proc.Natl.Acad.Sci.USA, 110, 2013
5KB0
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BU of 5kb0 by Molmil
Crystal Structure of a Tris-thiolate Pb(II) Complex in a de Novo Three-stranded Coiled Coil Peptide
Descriptor: CHLORIDE ION, LEAD (II) ION, Pb(II)Zn(II)(GRAND Coil Ser-L16CL30H)3+, ...
Authors:Ruckthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L.
Deposit date:2016-06-02
Release date:2016-08-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins.
J.Am.Chem.Soc., 138, 2016

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