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Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure
Descriptor:	2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase 5
Authors:	Dougan, D.R.
Deposit date:	2017-02-01
Release date:	2017-06-07
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (2.95 Å)
Cite:	Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure. ACS Med Chem Lett, 8, 2017

5OYX

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 8
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.654 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5OZ7

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 18
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.608 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5OZI

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 29
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.5 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5OZT

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 40
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5P06

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 53
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.319 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5OYU

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 5
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.25 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5OZ3

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 14
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.754 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5OZC

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 23
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.709 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

6JX1

Crystal structure of Formate dehydrogenase mutant V198I/C256I/P260S/E261P/S381N/S383F from Pseudomonas sp. 101
Descriptor:	Formate dehydrogenase, GLYCEROL
Authors:	Feng, Y, Xue, S, Guo, X, Zhao, Z.
Deposit date:	2019-04-21
Release date:	2020-05-13
Last modified:	2023-11-22
Method:	X-RAY DIFFRACTION (2.233 Å)
Cite:	Structure-Guided Design of Formate Dehydrogenase for Regeneration of a Non-Natural Redox Cofactor. Chemistry, 26, 2020

6JUK

Crystal structure of Formate dehydrogenase mutant C256I/E261P/S381I from Pseudomonas sp. 101 in complex with non-natural cofactor Nicotinamide Cytosine Dinucleotide
Descriptor:	Formate dehydrogenase, GLYCEROL, [[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Authors:	Feng, Y, Xue, S, Guo, X, Zhao, Z.
Deposit date:	2019-04-14
Release date:	2020-05-13
Last modified:	2023-11-22
Method:	X-RAY DIFFRACTION (2.293 Å)
Cite:	Structure-Guided Design of Formate Dehydrogenase for Regeneration of a Non-Natural Redox Cofactor. Chemistry, 26, 2020

6JWG

Crystal structure of Formate dehydrogenase mutant C256I/E261P/S381I from Pseudomonas sp. 101
Descriptor:	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Formate dehydrogenase, GLYCEROL
Authors:	Feng, Y, Guo, X, Xue, S, Zhao, Z.
Deposit date:	2019-04-20
Release date:	2020-05-13
Last modified:	2023-11-22
Method:	X-RAY DIFFRACTION (2.081 Å)
Cite:	Structure-Guided Design of Formate Dehydrogenase for Regeneration of a Non-Natural Redox Cofactor. Chemistry, 26, 2020

5OVB

Crystal structure of human BRD4(1) bromodomain in complex with DR46
Descriptor:	Bromodomain-containing protein 4, ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
Authors:	Zhu, J, Caflisch, A.
Deposit date:	2017-08-28
Release date:	2018-10-10
Last modified:	2024-01-17
Method:	X-RAY DIFFRACTION (1.95 Å)
Cite:	Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple). Acs Cent.Sci., 4, 2018

5OYR

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 2
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.488 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5OZ1

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 12
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.478 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5OZE

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 25
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.241 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5OZO

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 35
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.579 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5P04

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 51
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.669 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5P0F

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 62
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.249 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5P0W

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 79
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.269 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5P1A

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 93
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.4 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5OZX

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 44
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.484 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5P1N

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 106
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.516 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5P22

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 120
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.309 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

5P0A

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 57
Descriptor:	endothiapepsin
Authors:	Schiebel, J, Heine, A, Klebe, G.
Deposit date:	2016-06-28
Release date:	2016-08-03
Last modified:	2021-11-17
Method:	X-RAY DIFFRACTION (1.818 Å)
Cite:	High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

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Total results:	2144
Displayed results:	25
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