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PDB: 258 results

4EK8
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Crystal structure of the cdk2 in complex with thiazolylpyrimidine inhibitor
Descriptor: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine, Cyclin-dependent kinase 2
Authors:Kang, Y.N, Stuckey, J.A.
Deposit date:2012-04-09
Release date:2013-05-01
Last modified:2013-05-29
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of the cdk2 in complex with thiazolylpyrimidine inhibitor
To be Published
4EK5
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BU of 4ek5 by Molmil
Crystal structure of the cdk2 in complex with aminopyrazole inhibitor
Descriptor: Cyclin-dependent kinase 2, N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide
Authors:Kang, Y.N, Stuckey, J.A.
Deposit date:2012-04-09
Release date:2013-05-01
Last modified:2013-05-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structure of the cdk2 in complex with aminopyrazole inhibitor
To be Published
4EK4
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BU of 4ek4 by Molmil
Crystal structure of the cdk2 in complex with aminopyrazole inhibitor
Descriptor: 4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide, Cyclin-dependent kinase 2, SODIUM ION
Authors:Kang, Y.N, Stuckey, J.A.
Deposit date:2012-04-09
Release date:2013-05-01
Last modified:2013-05-08
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Crystal structure of the cdk2 in complex with aminopyrazole inhibitor
To be Published
4EK6
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BU of 4ek6 by Molmil
Crystal structure of the cdk2 in complex with aminopyrazole inhibitor
Descriptor: Cyclin-dependent kinase 2, N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide
Authors:Kang, Y.N, Stuckey, J.A.
Deposit date:2012-04-09
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Crystal structure of the cdk2 in complex with aminopyrazole inhibitor
To be Published
4EK3
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BU of 4ek3 by Molmil
Crystal structure of apo CDK2
Descriptor: Cyclin-dependent kinase 2
Authors:Kang, Y.N, Stuckey, J.A.
Deposit date:2012-04-09
Release date:2013-05-01
Last modified:2013-05-22
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Crystal structure of apo CDK2
To be Published
7KMU
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BU of 7kmu by Molmil
Structure of WT Malaysian Banana Lectin
Descriptor: 1,2-ETHANEDIOL, Jacalin-type lectin domain-containing protein
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2020-11-03
Release date:2021-01-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Targeted disruption of pi-pi stacking in Malaysian banana lectin reduces mitogenicity while preserving antiviral activity.
Sci Rep, 11, 2021
6CJG
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BU of 6cjg by Molmil
Human dihydroorotate dehydrogenase bound to napthyridine inhibitor 46
Descriptor: 2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid, 3-[decyl(dimethyl)ammonio]propane-1-sulfonate, Dihydroorotate dehydrogenase (quinone), ...
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2018-02-26
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.851 Å)
Cite:Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase.
J. Med. Chem., 61, 2018
6CSD
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BU of 6csd by Molmil
V308E mutant of cytochrome P450 2D6 complexed with prinomastat
Descriptor: 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Yang, Y.T, Fujita, K, Wang, P.F, Im, S.C, Pearl, N.M, Meagher, J, Stuckey, J, Waskell, L.
Deposit date:2018-03-20
Release date:2019-03-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.391 Å)
Cite:Characteristic conformational changes on the distal and proximal surfaces of cytochrome P450 2D6 in response to substrate binding
To Be Published
6CSB
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BU of 6csb by Molmil
V308E mutant of cytochrome P450 2D6 complexed with thioridazine
Descriptor: 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, ACETATE ION, Cytochrome P450 2D6, ...
Authors:Yang, Y.T, Fujita, K, Wang, P.F, Im, S.C, Pearl, N.M, Meagher, J, Stuckey, J, Waskell, L.
Deposit date:2018-03-20
Release date:2019-03-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.394 Å)
Cite:Characteristic conformational changes on the distal and proximal surfaces of cytochrome P450 2D6 in response to substrate binding
To Be Published
5U9U
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BU of 5u9u by Molmil
De Novo Three-stranded Coiled Coil Peptide Containing a Tris-thiolate Site Engineered by D-Cysteine Ligands
Descriptor: Apo-(CoilSer L16(DCY))3, CHLORIDE ION, POLYETHYLENE GLYCOL (N=34), ...
Authors:Ruckthong, L, Stuckey, J.A, Pecoraro, V.L.
Deposit date:2016-12-18
Release date:2017-04-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:d-Cysteine Ligands Control Metal Geometries within De Novo Designed Three-Stranded Coiled Coils.
Chemistry, 23, 2017
5U9T
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BU of 5u9t by Molmil
The Tris-thiolate Zn(II)S3Cl Binding Site Engineered by D-Cysteine Ligands in de Novo Three-stranded Coiled Coil Environment
Descriptor: ACETATE ION, CHLORIDE ION, POLYETHYLENE GLYCOL (N=34), ...
Authors:Ruckthong, L, Peacock, A.F.A, Stuckey, J.A, Pecoraro, V.L.
Deposit date:2016-12-18
Release date:2017-04-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:d-Cysteine Ligands Control Metal Geometries within De Novo Designed Three-Stranded Coiled Coils.
Chemistry, 23, 2017
4PKA
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BU of 4pka by Molmil
Crystal structure of patatin aged with diisopropylphosphorofluoridate
Descriptor: Patatin-17
Authors:Wijeyesakere, S.J, Richardson, R.J, Stuckey, J.A.
Deposit date:2014-05-14
Release date:2014-10-01
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of Patatin-17 in Complex with Aged and Non-Aged Organophosphorus Compounds.
Plos One, 9, 2014
4PKB
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BU of 4pkb by Molmil
CRYSTAL STRUCTURE OF PATATIN-17 COMPLEXED WITH METHYL ARACHIDONYL FLUOROPHOSPHONATE (MAFP)
Descriptor: METHYL ARACHIDONYL FLUOROPHOSPHONATE, Patatin-17
Authors:Wijeyesakere, S.J, Richardson, R.J, Stuckey, J.A.
Deposit date:2014-05-14
Release date:2014-10-01
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Crystal Structure of Patatin-17 in Complex with Aged and Non-Aged Organophosphorus Compounds.
Plos One, 9, 2014
4PK9
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The Crystal Structure of Native Patatin
Descriptor: Patatin-17
Authors:Wijeyesakere, S.J, Stuckey, J.A, Richardson, R.J.
Deposit date:2014-05-14
Release date:2014-10-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal Structure of Patatin-17 in Complex with Aged and Non-Aged Organophosphorus Compounds.
Plos One, 9, 2014
6U9K
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BU of 6u9k by Molmil
MLL1 SET N3861I/Q3867L bound to inhibitor 18 (TC-5153)
Descriptor: 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ...
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2019-09-09
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
6U9N
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BU of 6u9n by Molmil
MLL1 SET N3861I/Q3867L bound to inhibitor 14 (TC-5139)
Descriptor: 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2019-09-09
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
6U9R
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BU of 6u9r by Molmil
MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140)
Descriptor: 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2019-09-09
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
3SW4
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BU of 3sw4 by Molmil
Crystal Structure of the CDK2 in complex with thiazolylpyrimidine inhibitor
Descriptor: ACETATE ION, Cyclin-dependent kinase 2, N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine
Authors:Kang, Y.N, Stuckey, J.A.
Deposit date:2011-07-13
Release date:2012-08-01
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal Structure of the CDK2 in complex with a thiazolylpyrimidine inhibitor
To be Published
3SW7
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BU of 3sw7 by Molmil
Crystal Structure of the CDK2 in complex with thiazolylpyrimidine inhibitor
Descriptor: Cyclin-dependent kinase 2, N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine
Authors:Kang, Y.N, Stuckey, J.A.
Deposit date:2011-07-13
Release date:2012-08-01
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of the CDK2 in complex with thiazolylpyrimidine inhibitor
To be Published
6V2R
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BU of 6v2r by Molmil
Crystal Structure of chromodomain of CBX7 mutant V13A in complex with inhibitor UNC3866
Descriptor: Chromobox protein homolog 7, UNC3866, UNKNOWN ATOM OR ION
Authors:Liu, Y, Tempel, W, Walker, J.R, Stuckey, J.I, Dickson, B.M, James, L.I, Frye, S.V, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2019-11-25
Release date:2019-12-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural Basis for the Binding Selectivity of Human CDY Chromodomains.
Cell Chem Biol, 27, 2020
4PG1
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BU of 4pg1 by Molmil
Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound
Descriptor: (1S,2S)-2-nonylcyclopropanecarboxylic acid, Aldehyde decarbonylase, DIMETHYL SULFOXIDE, ...
Authors:Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G.
Deposit date:2014-05-01
Release date:2014-11-19
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Acs Chem.Biol., 9, 2014
4PGI
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BU of 4pgi by Molmil
Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Analogs Bound
Descriptor: 1,2-ETHANEDIOL, 11-[2-(2-ethoxyethoxy)ethoxy]undecanal, Aldehyde decarbonylase, ...
Authors:Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G.
Deposit date:2014-05-02
Release date:2015-02-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Acs Chem.Biol., 9, 2014
4PGK
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BU of 4pgk by Molmil
Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound
Descriptor: 11-[2-(2-ethoxyethoxy)ethoxy]undecanal, Aldehyde decarbonylase, FE (III) ION
Authors:Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G.
Deposit date:2014-05-02
Release date:2014-12-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Acs Chem.Biol., 9, 2014
4PG0
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BU of 4pg0 by Molmil
Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound
Descriptor: (1S,2S)-2-nonylcyclopropanecarboxylic acid, Aldehyde decarbonylase, DIMETHYL SULFOXIDE, ...
Authors:Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G.
Deposit date:2014-05-01
Release date:2014-11-26
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Acs Chem.Biol., 9, 2014
4YOE
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BU of 4yoe by Molmil
Structure of UP1 bound to RNA 5'-AGU-3'
Descriptor: ACETATE ION, Heterogeneous nuclear ribonucleoprotein A1, RNA AGU, ...
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2015-03-11
Release date:2015-06-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:The First Crystal Structure of the UP1 Domain of hnRNP A1 Bound to RNA Reveals a New Look for an Old RNA Binding Protein.
J.Mol.Biol., 427, 2015

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