1MZU
 
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1T19
 | | Early intermediate IE2 from time-resolved crystallography of the E46Q mutant of PYP | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | | Authors: | Rajagopal, S, Anderson, S, Srajer, V, Schmidt, M, Pahl, R, Moffat, K. | | Deposit date: | 2004-04-15 | | Release date: | 2005-01-18 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Structural Pathway for Signaling in the E46Q Mutant of Photoactive Yellow Protein
Structure, 13, 2005
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1T1A
 | | Late intermediate IL1 from time-resolved crystallography of the E46Q mutant of PYP | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | | Authors: | Rajagopal, S, Anderson, S, Srajer, V, Schmidt, M, Pahl, R, Moffat, K. | | Deposit date: | 2004-04-15 | | Release date: | 2005-01-18 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Structural Pathway for Signaling in the E46Q Mutant of Photoactive Yellow Protein
Structure, 13, 2005
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1T1B
 | | Late intermediate IL2 from time-resolved crystallography of the E46Q mutant of PYP | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | | Authors: | Rajagopal, S, Anderson, S, Srajer, V, Schmidt, M, Pahl, R, Moffat, K. | | Deposit date: | 2004-04-15 | | Release date: | 2005-01-18 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Structural Pathway for Signaling in the E46Q Mutant of Photoactive Yellow Protein
Structure, 13, 2005
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1T1C
 | | Late intermediate IL3 from time-resolved crystallography of the E46Q mutant of PYP | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | | Authors: | Rajagopal, S, Anderson, S, Srajer, V, Schmidt, M, Pahl, R, Moffat, K. | | Deposit date: | 2004-04-15 | | Release date: | 2005-01-18 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Structural Pathway for Signaling in the E46Q Mutant of Photoactive Yellow Protein
Structure, 13, 2005
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1T18
 | | Early intermediate IE1 from time-resolved crystallography of the E46Q mutant of PYP | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | | Authors: | Rajagopal, S, Anderson, S, Srajer, V, Schmidt, M, Pahl, R, Moffat, K. | | Deposit date: | 2004-04-15 | | Release date: | 2005-01-18 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Structural Pathway for Signaling in the E46Q Mutant of Photoactive Yellow Protein
Structure, 13, 2005
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4F2V
 | | Crystal Structure of de novo designed serine hydrolase, Northeast Structural Genomics Consortium (NESG) Target OR165 | | Descriptor: | DI(HYDROXYETHYL)ETHER, DODECYL-ALPHA-D-MALTOSIDE, De novo designed serine hydrolase | | 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: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.493 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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4ETK
 | | 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: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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4DRT
 | | Three dimensional structure of de novo designed serine hydrolase OSH26, Northeast Structural Genomics Consortium (NESG) target OR89 | | Descriptor: | CHLORIDE ION, SODIUM ION, de novo designed serine hydrolase, ... | | 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: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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4ETJ
 | | Crystal Structure of E6H variant of de novo designed serine hydrolase OSH55, Northeast Structural Genomics Consortium (NESG) Target OR185 | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, CHLORIDE 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: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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4ESS
 | | 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: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9971 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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4JLL
 | | 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: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 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: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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4JCA
 | | 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: | CITRIC ACID, RUBIDIUM ION, serine hydrolase | | 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: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.411 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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4JVV
 | | 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: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.288 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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3V45
 | | Crystal Structure of de novo designed serine hydrolase OSH55, Northeast Structural Genomics Consortium Target OR130 | | Descriptor: | CHLORIDE ION, SODIUM ION, Serine hydrolase OSH55 | | 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: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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3TP4
 | | Crystal Structure of engineered protein at the resolution 1.98A, Northeast Structural Genomics Consortium Target OR128 | | Descriptor: | ACETIC ACID, DI(HYDROXYETHYL)ETHER, 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: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.979 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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3T03
 | | Crystal structure of PPAR gamma ligand binding domain in complex with a novel partial agonist GQ-16 | | Descriptor: | (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | 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: | 2023-09-13 | | 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
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8GOD
 | | Co-crystal structure of Human Protein-arginine deiminase type-4 (PAD4) with small molecule inhibitor JBI-589 | | Descriptor: | Protein-arginine deiminase type-4, [(3~{R})-3-azanylpiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-3-methyl-imidazo[1,2-a]pyridin-7-yl]methanone | | Authors: | Swaminathan, S, Birudukota, S, Vaithilingam, K, Kandan, S, Asaithambi, K, Kathiresan, N, Gosu, R, Rajagopal, S, Sadhu, N. | | Deposit date: | 2022-08-24 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Alleviation of arthritis through prevention of neutrophil extracellular traps by an orally available inhibitor of protein arginine deiminase 4.
Sci Rep, 13, 2023
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5YJI
 | | Co-crystal structure of Mouse Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide | | Descriptor: | 6-methoxy-1-methyl-2H-pyridine-3-carboxamide, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Hallur, M.S, Rajagopal, S, Ruf, S, Dhakshinamoorthy, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-10-10 | | Release date: | 2018-03-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 8, 2018
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5YJF
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide | | Descriptor: | 6-methoxy-1-methyl-2H-pyridine-3-carboxamide, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Swaminathan, S, Birudukota, S, Thakur, M.K, Parveen, R, Kandan, S, Hallur, M.S, Rajagopal, S, Ruf, S, Dhakshinamoorthy, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-10-10 | | Release date: | 2018-03-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 8, 2018
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1S4S
 | | Reaction Intermediate in the Photocycle of PYP, intermediate occupied between 100 micro-seconds to 5 milli-seconds | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | | Authors: | Schmidt, M, Pahl, R, Srajer, V, Anderson, S, Ren, Z, Ihee, H, Rajagopal, S, Moffat, K. | | Deposit date: | 2004-01-17 | | Release date: | 2004-04-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Protein kinetics: Structures of intermediates and reaction mechanism from time-resolved x-ray data
Proc.Natl.Acad.Sci.USA, 101, 2004
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1S4R
 | | Structure of a reaction intermediate in the photocycle of PYP extracted by a SVD-driven analysis | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | | Authors: | Schmidt, M, Pahl, R, Srajer, V, Anderson, S, Ren, Z, Ihee, H, Rajagopal, S, Moffat, K. | | Deposit date: | 2004-01-17 | | Release date: | 2004-04-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Protein kinetics: Structures of intermediates and reaction mechanism from time-resolved x-ray data
Proc.Natl.Acad.Sci.USA, 101, 2004
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1S1Y
 | | Photoactivated chromophore conformation in Photoactive Yellow Protein (E46Q mutant) from 10 microseconds to 3 milliseconds | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | | Authors: | Anderson, S, Srajer, V, Pahl, R, Rajagopal, S, Schotte, F, Anfinrud, P, Wulff, M, Moffat, K. | | Deposit date: | 2004-01-07 | | Release date: | 2004-06-15 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Chromophore conformation and the evolution of tertiary structural changes in photoactive yellow protein
Structure, 12, 2004
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1S1Z
 | | Photoactivated chromophore conformation in Photoactive Yellow Protein (E46Q mutant) from 10 to 500 nanoseconds | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive Yellow Protein | | Authors: | Anderson, S, Srajer, V, Pahl, R, Rajagopal, S, Schotte, F, Anfinrud, P, Wulff, M, Moffat, K. | | Deposit date: | 2004-01-07 | | Release date: | 2004-06-15 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Chromophore conformation and the evolution of tertiary structural changes in photoactive yellow protein
Structure, 12, 2004
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1TS7
 | | Structure of the pR cis wobble and pR E46Q intermediates from time-resolved Laue crystallography | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | | Authors: | Ihee, H, Rajagopal, S, Srajer, V, Pahl, R, Anderson, S, Schmidt, M, Schotte, F, Anfinrud, P.A, Wulff, M, Moffat, K. | | Deposit date: | 2004-06-21 | | Release date: | 2005-07-05 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Visualizing reaction pathways in photoactive yellow protein from nanoseconds to seconds.
Proc.Natl.Acad.Sci.Usa, 102, 2005
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