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PDB: 17 results
7M7V
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BU of 7m7v by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6
Descriptor: 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide, Polyketide synthase Pks13
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2021-03-29
Release date:2022-02-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target.
J.Med.Chem., 65, 2022
5V41
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Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM5
Descriptor: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.051 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3W
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BU of 5v3w by Molmil
Crystal Structure of the Apo form of Thioesterase domain of Mtb Pks13
Descriptor: (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, Polyketide synthase Pks13 (Termination polyketide synthase)
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.723 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V42
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BU of 5v42 by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM3
Descriptor: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.987 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3Y
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BU of 5v3y by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM16
Descriptor: 2-(4-hydroxyphenyl)-~{N}-methyl-5-oxidanyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide, Polyketide synthase Pks13 (Termination polyketide synthase), SULFATE ION
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3Z
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BU of 5v3z by Molmil
Crystal Structure of the D1607N mutant form of Thioesterase domain of Mtb Pks13
Descriptor: PENTAETHYLENE GLYCOL, Polyketide synthase Pks13 (Termination polyketide synthase), SULFATE ION
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3X
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BU of 5v3x by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM1
Descriptor: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.936 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V40
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BU of 5v40 by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM6
Descriptor: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.991 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
6UWA
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BU of 6uwa by Molmil
Mouse PKC C1B and C2 domains
Descriptor: CITRIC ACID, LEAD (II) ION, Protein kinase C, ...
Authors:Aggarwal, A, Mire, J, Sacchettini, J.C, Igumenova, T.
Deposit date:2019-11-04
Release date:2020-12-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Mouse PKC C1B and C2 domains
To Be Published
2VU5
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BU of 2vu5 by Molmil
Crystal structure of Pndk from Bacillus anthracis
Descriptor: NUCLEOSIDE DIPHOSPHATE KINASE
Authors:Misra, G, Aggarwal, A, Dube, D, Zaman, M.S, Singh, Y, Ramachandran, R.
Deposit date:2008-05-21
Release date:2009-03-10
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of the Bacillus Anthracis Nucleoside Diphosphate Kinase and its Characterization Reveals an Enzyme Adapted to Perform Under Stress Conditions.
Proteins, 76, 2009
2LWE
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BU of 2lwe by Molmil
Solution structure of mutant (T170E) second CARD of human RIG-I
Descriptor: Probable ATP-dependent RNA helicase DDX58
Authors:Dutta, K, Ferrage, F, Aggarwal, A.
Deposit date:2012-07-27
Release date:2012-10-31
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Structure and Dynamics of the Second CARD of Human RIG-I Provide Mechanistic Insights into Regulation of RIG-I Activation.
Structure, 20, 2012
2LWD
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BU of 2lwd by Molmil
Solution structure of second CARD of human RIG-I
Descriptor: Probable ATP-dependent RNA helicase DDX58
Authors:Dutta, K, Ferrage, F, Aggarwal, A.
Deposit date:2012-07-27
Release date:2012-10-31
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Structure and Dynamics of the Second CARD of Human RIG-I Provide Mechanistic Insights into Regulation of RIG-I Activation.
Structure, 20, 2012
6W32
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BU of 6w32 by Molmil
Crystal structure of Sfh5
Descriptor: PROTOPORPHYRIN IX CONTAINING FE, Phosphatidylinositol transfer protein SFH5
Authors:Gulten, G, Khan, D, Aggarwal, A, Krieger, I, Sacchettini, J.C, Bankaitis, V.A.
Deposit date:2020-03-08
Release date:2020-11-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:A Sec14-like phosphatidylinositol transfer protein paralog defines a novel class of heme-binding proteins.
Elife, 9, 2020
1IF1
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BU of 1if1 by Molmil
INTERFERON REGULATORY FACTOR 1 (IRF-1) COMPLEX WITH DNA
Descriptor: DNA (26-MER), PROTEIN (INTERFERON REGULATORY FACTOR 1)
Authors:Escalante, C.R, Yie, J, Thanos, D, Aggarwal, A.
Deposit date:1997-09-12
Release date:1998-02-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of IRF-1 with bound DNA reveals determinants of interferon regulation.
Nature, 391, 1998
7M5B
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BU of 7m5b by Molmil
Crystal Structure of human BAK in complex with M3W5_BID
Descriptor: BH3-interacting domain death agonist p15, Bcl-2 homologous antagonist/killer, COPPER (II) ION
Authors:Singh, G, Aggarwal, A, Moldoveanu, T.
Deposit date:2021-03-23
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural basis of BAK activation in mitochondrial apoptosis initiation.
Nat Commun, 13, 2022
7M5C
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BU of 7m5c by Molmil
Crystal Structure of human BAK in complex with WT BAK BH3 peptide
Descriptor: Bcl-2 homologous antagonist/killer, COPPER (II) ION, SULFATE ION
Authors:Singh, G, Aggarwal, A, Moldoveanu, T.
Deposit date:2021-03-23
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:Structural basis of BAK activation in mitochondrial apoptosis initiation.
Nat Commun, 13, 2022
7M5A
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BU of 7m5a by Molmil
Crystal Structure of human BAK in complex with W3W5_BID
Descriptor: BH3-interacting domain death agonist p15, Bcl-2 homologous antagonist/killer
Authors:Singh, G, Aggarwal, A, Moldoveanu, T.
Deposit date:2021-03-23
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural basis of BAK activation in mitochondrial apoptosis initiation.
Nat Commun, 13, 2022

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