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4DRT
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THREE DIMENSIONAL STRUCTURE OF DE NOVO DESIGNED SERINE HYDROLASE OSH26, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR89
Descriptor:de novo designed serine hydrolase, OR89, SODIUM ION, ...
Authors:Kuzin, A., Su, M., Rajagopalan, S., Seetharaman, J., Sahdev, S., Xiao, R., Ciccosanti, C., Baker, D., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-02-17
Release date:2012-04-18
Last modified:2014-10-08
Method:X-RAY DIFFRACTION (2.002 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4F2V
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CRYSTAL STRUCTURE OF DE NOVO DESIGNED SERINE HYDROLASE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR165
Descriptor:De novo designed serine hydrolase, DODECYL-ALPHA-D-MALTOSIDE, DI(HYDROXYETHYL)ETHER
Authors:Kuzin, A., Lew, S., Seetharaman, J., Maglaqui, M., Xiao, R., Kohan, E., Rajagopalan, S., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-05-08
Release date:2012-05-30
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (2.493 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4JCA
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CRYSTAL STRUCTURE OF THE APO FORM OF THE EVOLVED VARIANT OF THE COMPUTATIONALLY DESIGNED SERINE HYDROLASE, OSH55.4_H1. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR273
Descriptor:serine hydrolase, RUBIDIUM ION, CITRIC ACID
Authors:Kuzin, A.P., Lew, S., Rajagopalan, S., Seetharaman, J., Tong, S., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-02-21
Release date:2013-03-20
Last modified:2014-10-08
Method:X-RAY DIFFRACTION (2.411 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4JLL
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CRYSTAL STRUCTURE OF THE EVOLVED VARIANT OF THE COMPUTATIONALLY DESIGNED SERINE HYDROLASE, OSH55.4_H1 COVALENTLY BOUND WITH FP-ALKYNE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR273
Descriptor:Evolved variant of computationally designed serine hydrolase OSH55.4_H1, ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosphonofluoridate, CHLORIDE ION, ...
Authors:Kuzin, A., Lew, S., Rajagopalan, S., Seetharaman, J., Tong, S., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-03-12
Release date:2013-04-10
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4JVV
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CRYSTAL STRUCTURE OF THE EVOLVED VARIANT OF THE COMPUTATIONALLY DESIGNED SERINE HYDROLASE, OSH55.4_H1, COVALENTLY BOUND WITH DIISOPROPYL FLUOROPHOSPHATE (DFP), NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR273
Descriptor:evolved variant of the computationally designed serine hydrolase
Authors:Kuzin, A., Lew, S., Rajagopalan, S., Seetharaman, J., Tong, S., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-03-26
Release date:2013-04-24
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (2.288 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
3TP4
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CRYSTAL STRUCTURE OF ENGINEERED PROTEIN AT THE RESOLUTION 1.98A, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR128
Descriptor:computational Design of Enzyme, ACETIC ACID, MAGNESIUM ION, ...
Authors:Kuzin, A., Su, M., Seetharaman, J., Rajagopalan, S., Everett, J.K., Nair, R., Acton, T.B., Rost, B., Baker, D., Montelione, G.T., Hunt, J.F., Tong, L., Northeast Structural Genomics Consortium (NESG)
Deposit date:2011-09-07
Release date:2011-10-05
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (1.979 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
3V45
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CRYSTAL STRUCTURE OF DE NOVO DESIGNED SERINE HYDROLASE OSH55, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR130
Descriptor:Serine hydrolase OSH55, CHLORIDE ION, SODIUM ION
Authors:Kuzin, A., Su, M., Seetharaman, J., Maglaqui, M., Xiao, R., Kohan, E., Rajagopalan, S., Everett, J.K., Nair, R., Acton, T.B., Rost, B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2011-12-14
Release date:2012-01-04
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4ESS
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CRYSTAL STRUCTURE OF E6D/L155R VARIANT OF DE NOVO DESIGNED SERINE HYDROLASE OSH55, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR187
Descriptor:OR187
Authors:Kuzin, A., Su, M., Seetharaman, J., Kornhaber, K., Kornhaber, G., Rajagopalan, S., Baker, D., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-04-23
Release date:2012-06-13
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (1.9971 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4ETJ
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CRYSTAL STRUCTURE OF E6H VARIANT OF DE NOVO DESIGNED SERINE HYDROLASE OSH55, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR185
Descriptor:Serine hydrolase, CHLORIDE ION, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ...
Authors:Kuzin, A., Su, M., Seetharaman, J., Kornhaber, K., Kornhaber, G., Rajagopalan, S., Baker, D., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-04-24
Release date:2012-06-13
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (2.203 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4ETK
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CRYSTAL STRUCTURE OF E6A/L130D/A155H VARIANT OF DE NOVO DESIGNED SERINE HYDROLASE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR186
Descriptor:De novo designed serine hydrolase, SODIUM ION
Authors:Kuzin, A., Su, M., Seetharaman, J., Kornhaber, K., Kornhaber, G., Rajagopalan, S., Baker, D., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-04-24
Release date:2012-06-13
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
3T03
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CRYSTAL STRUCTURE OF PPAR GAMMA LIGAND BINDING DOMAIN IN COMPLEX WITH A NOVEL PARTIAL AGONIST GQ-16
Descriptor:Peroxisome proliferator-activated receptor gamma, Nuclear receptor coactivator 1, (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
Authors:Rajagopalan, S., Webb, P., Baxter, J.D., Brennan, R.G., Phillips, K.J.
Deposit date:2011-07-19
Release date:2012-05-23
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:GQ-16, a novel peroxisome proliferator-activated receptor (PPAR gamma) ligand, promotes insulin sensitization without weight gain.
J.Biol.Chem., 287, 2012
4GVV
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CRYSTAL STRUCTURE OF DE NOVO DESIGN SERINE HYDROLASE OSH55.27, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR246
Descriptor:De novo design serine hydrolase
Authors:Kuzin, A., Lew, S., Seetharaman, J., Mao, M., Xiao, R., Kohan, E., Rajagopalan, S., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-08-31
Release date:2012-09-12
Method:X-RAY DIFFRACTION (2.895 Å)
Cite:Northeast Structural Genomics Consortium Target OR246
To be Published
4GVW
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THREE-DIMENSIONAL STRUCTURE OF THE DE NOVO DESIGNED SERINE HYDROLASE 2BFQ_3, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR248
Descriptor:De novo designed serine hydrolase, PHOSPHATE ION, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Kuzin, A., Lew, S., Seetharaman, J., Rajagopalan, S., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-08-31
Release date:2012-09-12
Method:X-RAY DIFFRACTION (2.113 Å)
Cite:Northeast Structural Genomics Consortium Target OR248
To be Published
4J4Z
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CRYSTAL STRUCTURE OF THE IMPROVED VARIANT OF THE EVOLVED SERINE HYDROLASE, OSH55.4_H1.2, BOND WITH SULFATE ION IN THE ACTIVE SITE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR301
Descriptor:Designed serine hydrolase variant OSH55.4_H1.2, SULFATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Kuzin, A.P., Lew, S., Rajagopalan, S., Maglaqui, M., Xiao, R., Lee, D., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-02-07
Release date:2013-03-06
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Crystal structure of the improved variant of the evolved serine hydrolase, OSH55.4_H1.2, bond with sulfate ion in the active site, Northeast Structural Genomics Consortium (NESG) Target OR301
To be Published
4JBC
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CRYSTAL STRUCTURE OF THE COMPUTATIONALLY DESIGNED SERINE HYDROLASE 3MMJ_2, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR318
Descriptor:designed serine hydrolase 3mmj_2, PHOSPHATE ION
Authors:Kuzin, A., Lew, S., Rajagopalan, S., Seetharaman, J., Maglaqui, M., Xiao, R., Lee, D., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Baker, D., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-02-19
Release date:2013-03-20
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.005 Å)
Cite:Crystal Structure of the computationally designed serine hydrolase 3mmj_2, Northeast Structural Genomics Consortium (NESG) Target OR318
To be Published
4JGK
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CRYSTAL STRUCTURE OF THE EVOLVED VARIANT OF THE COMPUTATIONALLY DESIGNED SERINE HYDROLASE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR275
Descriptor:evolved variant of a designed serine hydrolase
Authors:Kuzin, A., Lew, S., Rajagopalan, S., Seetharaman, J., Mao, L., Xiao, R., Lee, D., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-03-01
Release date:2013-03-20
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (1.883 Å)
Cite:Crystal Structure of the evolved variant of the computationally designed serine hydrolase, Northeast Structural Genomics Consortium (NESG) Target OR275
To be Published
4K0C
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CRYSTAL STRUCTURE OF THE COMPUTATIONALLY DESIGNED SERINE HYDROLASE. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR317
Descriptor:designed serine hydrolase
Authors:Kuzin, A., Lew, S., Rajagopalan, S., Seetharaman, J., Maglaqui, M., Xiao, R., Lee, D., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-04-03
Release date:2013-04-24
Method:X-RAY DIFFRACTION (3.002 Å)
Cite:Northeast Structural Genomics Consortium Target OR317
To be Published
4KYB
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CRYSTAL STRUCTURE OF DE NOVO DESIGNED SERINE HYDROLASE OSH55.14_E3, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR342
Descriptor:Designed Protein OR342, PHOSPHATE ION
Authors:Kuzin, A., Lew, S., Rajagopalan, S., Seetharaman, J., Mao, L., Xiao, R., Lee, D., Raja, S., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-05-28
Release date:2013-06-19
Method:X-RAY DIFFRACTION (2.909 Å)
Cite:Northeast Structural Genomics Consortium Target OR342
To be Published
4N3P
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CRYSTAL STRUCTURE OF DE NOVO DESIGNED SERINE HYDROLASE OSH18, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR396
Descriptor:Serine Hydrolase OSH18, SODIUM ION, CHLORIDE ION, ...
Authors:Kuzin, A., Lew, S., Rajagopalan, S., Seetharaman, J., Mao, L., Xiao, R., Kogan, S., Maglaqui, M., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-10-07
Release date:2013-11-13
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Crystal Structure of De Novo designed Serine Hydrolase OSH18, Northeast Structural Genomics Consortium (NESG) Target OR396
To be Published
4HF0
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CRYSTAL STRUCTURE OF APO ISCR
Descriptor:HTH-type transcriptional regulator IscR, SULFATE ION
Authors:Rajagopalan, S.R., Phillips, K.J.
Deposit date:2012-10-04
Release date:2013-05-08
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Studies of IscR reveal a unique mechanism for metal-dependent regulation of DNA binding specificity.
Nat.Struct.Mol.Biol., 20, 2013
4HF1
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CRYSTAL STRUCTURE OF ISCR BOUND TO ITS PROMOTER
Descriptor:HTH-type transcriptional regulator IscR, DNA (29-MER)
Authors:Rajagopalan, S.R., Phillips, K.J.
Deposit date:2012-10-04
Release date:2013-05-08
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (2.222 Å)
Cite:Studies of IscR reveal a unique mechanism for metal-dependent regulation of DNA binding specificity.
Nat.Struct.Mol.Biol., 20, 2013
4HF2
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CRYSTAL STRUCTURE OF E43A ISCR MUTANT BOUND TO ITS PROMOTER
Descriptor:HTH-type transcriptional regulator IscR, DNA (29-MER)
Authors:Rajagopalan, S.R., Phillips, K.J.
Deposit date:2012-10-04
Release date:2013-05-08
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Studies of IscR reveal a unique mechanism for metal-dependent regulation of DNA binding specificity.
Nat.Struct.Mol.Biol., 20, 2013
4JOA
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CRYSTAL STRUCTURE OF HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH 7-AZAINDOLE BASED INHIBITOR
Descriptor:ALK tyrosine kinase receptor, 3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
Authors:Hosahalli, S., Krishnamurthy, N.R., Lakshminarasimhan, A.
Deposit date:2013-03-18
Release date:2013-07-17
Last modified:2014-04-23
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of 7-azaindole based anaplastic lymphoma kinase (ALK) inhibitors: wild type and mutant (L1196M) active compounds with unique binding mode
Bioorg.Med.Chem.Lett., 23, 2013
4QL8
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CRYSTAL STRUCTURE OF ANDROGEN RECEPTOR IN COMPLEX WITH THE LIGAND
Descriptor:Androgen receptor, 2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
Authors:Krishnamurthy, N., Sangeetha, R., Ghadiyaram, C., Sasmal, S., Subramanya, H.S.
Deposit date:2014-06-11
Release date:2015-06-17
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:3-alkoxy-pyrrolo[1,2-b]pyrazolines as selective androgen receptor modulators with ideal physicochemical properties for transdermal administration
J.Med.Chem., 57, 2014
6CHW
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ESTROGEN RECEPTOR ALPHA Y537S COVALENTLY BOUND TO ANTAGONIST H3B-5942.
Descriptor:Estrogen receptor, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, 1,2-ETHANEDIOL, ...
Authors:Larsen, N.A.
Deposit date:2018-02-23
Release date:2018-03-21
Last modified:2018-09-12
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
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