2AAT
 
 | | 2.8-ANGSTROMS-RESOLUTION CRYSTAL STRUCTURE OF AN ACTIVE-SITE MUTANT OF ASPARTATE AMINOTRANSFERASE FROM ESCHERICHIA COLI | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ASPARTATE AMINOTRANSFERASE, SULFATE ION | | Authors: | Smith, D, Almo, S.C, Toney, M, Ringe, D. | | Deposit date: | 1989-05-30 | | Release date: | 1989-10-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 2.8-A-resolution crystal structure of an active-site mutant of aspartate aminotransferase from Escherichia coli.
Biochemistry, 28, 1989
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3CRN
 | | Crystal structure of response regulator receiver domain protein (CheY-like) from Methanospirillum hungatei JF-1 | | Descriptor: | GLYCEROL, Response regulator receiver domain protein, CheY-like, ... | | Authors: | Hiner, R.L, Toro, R, Patskovsky, Y, Freeman, J, Chang, S, Smith, D, Groshong, C, Wasserman, S.R, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-04-07 | | Release date: | 2008-04-22 | | Last modified: | 2021-02-03 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structure of response regulator receiver domain protein (CheY-like) from Methanospirillum hungatei JF-1.
To be Published
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3CYJ
 | | Crystal structure of a mandelate racemase/muconate lactonizing enzyme-like protein from Rubrobacter xylanophilus | | Descriptor: | GLYCEROL, Mandelate racemase/muconate lactonizing enzyme-like protein, SODIUM ION | | Authors: | Bonanno, J.B, Freeman, J, Bain, K.T, Zhang, F, Bravo, J, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-04-25 | | Release date: | 2008-05-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of a mandelate racemase/muconate lactonizing enzyme-like protein from Rubrobacter xylanophilus.
To be Published
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3CTA
 | | Crystal structure of riboflavin kinase from Thermoplasma acidophilum | | Descriptor: | Riboflavin kinase | | Authors: | Bonanno, J.B, Rutter, M, Bain, K.T, Mendoza, M, Romero, R, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-04-11 | | Release date: | 2008-04-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of riboflavin kinase from Thermoplasma acidophilum.
To be Published
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3MKV
 | | Crystal structure of amidohydrolase eaj56179 | | Descriptor: | CARBONATE ION, GLYCEROL, PUTATIVE AMIDOHYDROLASE, ... | | Authors: | Patskovsky, Y, Bonanno, J, Ozyurt, S, Sauder, J.M, Freeman, J, Wu, B, Smith, D, Bain, K, Rodgers, L, Wasserman, S.R, Raushel, F.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2010-04-15 | | Release date: | 2010-04-28 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Functional identification and structure determination of two novel prolidases from cog1228 in the amidohydrolase superfamily .
Biochemistry, 49, 2010
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7P9K
 | | BrxU, GmrSD-family Type IV restriction enzyme | | Descriptor: | CHLORIDE ION, DUF262 domain-containing protein, GLYCEROL, ... | | Authors: | Picton, D.M, Luyten, Y, Morgan, R.D, Nelson, A, Smith, D.L, Dryden, D.T.F, Hinton, J.C.D, Blower, T.R. | | Deposit date: | 2021-07-27 | | Release date: | 2021-12-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | The phage defence island of a multidrug resistant plasmid uses both BREX and type IV restriction for complementary protection from viruses.
Nucleic Acids Res., 49, 2021
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7P9M
 | | BrxU, GmrSD-family Type IV restriction enzyme | | Descriptor: | CHLORIDE ION, DUF262 domain-containing protein, SULFATE ION | | Authors: | Picton, D.M, Luyten, Y, Morgan, R.D, Nelson, A, Smith, D.L, Dryden, D.T.F, Hinton, J.C.D, Blower, T.R. | | Deposit date: | 2021-07-27 | | Release date: | 2021-12-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | The phage defence island of a multidrug resistant plasmid uses both BREX and type IV restriction for complementary protection from viruses.
Nucleic Acids Res., 49, 2021
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8F7K
 | | Thermoplasma acidophilum 20S proteasome - wild type bound to ZYA | | Descriptor: | N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine, Proteasome subunit alpha, Proteasome subunit beta | | Authors: | Chuah, J, Smith, D. | | Deposit date: | 2022-11-18 | | Release date: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (1.94 Å) | | Cite: | High resolution structures define divergent and convergent mechanisms of archaeal proteasome activation.
Commun Biol, 6, 2023
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2RJZ
 | | Crystal structure of the type 4 fimbrial biogenesis protein PilO from Pseudomonas aeruginosa | | Descriptor: | PilO protein, SULFATE ION | | Authors: | Bonanno, J.B, Freeman, J, Bain, K.T, Chang, S, Ozyurt, S, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2007-10-16 | | Release date: | 2007-11-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Periplasmic domains of Pseudomonas aeruginosa PilN and PilO form a stable heterodimeric complex.
J.Mol.Biol., 394, 2009
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8F6A
 | | Thermoplasma acidophilum 20S proteasome - wild type | | Descriptor: | Proteasome subunit alpha, Proteasome subunit beta | | Authors: | Chuah, J, Smith, D. | | Deposit date: | 2022-11-16 | | Release date: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (2.06 Å) | | Cite: | High resolution structures define divergent and convergent mechanisms of archaeal proteasome activation.
Commun Biol, 6, 2023
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8F66
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8BIK
 | | Crystal structure of human AMPK heterotrimer in complex with allosteric activator C455 | | Descriptor: | (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol, 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Schimpl, M, Mather, K.M, Boland, M.L, Rivers, E.L, Srivastava, A, Hemsley, P, Robinson, J, Wan, P.T, Hansen, J, Read, J.A, Trevaskis, J.L, Smith, D.M. | | Deposit date: | 2022-11-02 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Direct beta 1/ beta 2 AMPK activation reduces liver steatosis but not fibrosis in a mouse model of non-alcoholic steatohepatitis
Biorxiv, 2024
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1HF9
 | | C-Terminal Coiled-Coil Domain from Bovine IF1 | | Descriptor: | ATPASE INHIBITOR (MITOCHONDRIAL) | | Authors: | Gordon-Smith, D.J, Carbajo, R.J, Yang, J.-C, Videler, H, Runswick, M.J, Walker, J.E, Neuhaus, D. | | Deposit date: | 2000-11-30 | | Release date: | 2001-05-31 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a C-terminal coiled-coil domain from bovine IF(1): the inhibitor protein of F(1) ATPase.
J. Mol. Biol., 308, 2001
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4RRO
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2014-12-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4RRS
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2014-12-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4RRN
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2014-12-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4R5N
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A, Smith, D. | | Deposit date: | 2014-08-21 | | Release date: | 2014-12-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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5KZ5
 | | Architecture of the Human Mitochondrial Iron-Sulfur Cluster Assembly Machinery: the Complex Formed by the Iron Donor, the Sulfur Donor, and the Scaffold | | Descriptor: | Cysteine desulfurase, mitochondrial, Frataxin, ... | | Authors: | Gakh, O, Ranatunga, W, Smith, D.Y, Ahlgren, E.C, Al-Karadaghi, S, Thompson, J.R, Isaya, G. | | Deposit date: | 2016-07-22 | | Release date: | 2016-08-31 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (14.3 Å) | | Cite: | Architecture of the Human Mitochondrial Iron-Sulfur Cluster Assembly Machinery.
J.Biol.Chem., 291, 2016
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1HFC
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6USZ
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-28 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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6USX
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-28 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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6UT0
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-29 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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6OPG
 | | phosphorylated ERK2 with AMP-PNP | | Descriptor: | MAGNESIUM ION, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Vigers, G.P, Smith, D. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6OPI
 | | phosphorylated ERK2 with SCH-CPD336 | | Descriptor: | (3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1 | | Authors: | Vigers, G.P, Smith, D. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6OPH
 | | phosphorylated ERK2 with GDC-0994 | | Descriptor: | 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1 | | Authors: | Vigers, G.P, Smith, D. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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