Author results

2A9W
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E. COLI TS COMPLEXED WITH DUMP AND INHIBITOR GA9
Descriptor:Thymidylate synthase, PHOSPHATE ION, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ...
Authors:Finer-Moore, J.S., Anderson, A.C., O'Neil, R.H., Costi, M.P., Ferrari, S., Krucinski, J., Stroud, R.M.
Deposit date:2005-07-12
Release date:2005-10-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Acta Crystallogr.,Sect.D, 61, 2005
2AAZ
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CRYPTOCOCCUS NEOFORMANS THYMIDYLATE SYNTHASE COMPLEXED WITH SUBSTRATE AND AN ANTIFOLATE
Descriptor:Thymidylate synthase, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
Authors:Finer-Moore, J.S., Anderson, A.C., O'Neil, R.H., Costi, M.P., Ferrari, S., Krucinski, J., Stroud, R.M.
Deposit date:2005-07-14
Release date:2005-12-06
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Acta Crystallogr.,Sect.D, 61, 2005
6CDZ
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E. COLI THYMIDYLATE SYNTHASE MUTANT I264AM
Descriptor:Thymidylate synthase, 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ...
Authors:Finer-moore, J.S., Lee, T.T., Stroud, R.M.
Deposit date:2018-02-09
Release date:2018-05-16
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A Single Mutation Traps a Half-Sites Reactive Enzyme in Midstream, Explaining Asymmetry in Hydride Transfer.
Biochemistry, 57, 2018
2G86
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L. CASEI THYMIDYLATE SYNTHASE Y261F IN COMPLEX WITH SUBSTRATE, DUMP
Descriptor:Thymidylate synthase, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Authors:Finer-Moore, J.S., Stroud, R.M.
Deposit date:2006-03-01
Release date:2006-03-14
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The role of protein dynamics in thymidylate synthase catalysis: variants of conserved 2'-deoxyuridine 5'-monophosphate (dUMP)-binding Tyr-261
Biochemistry, 45, 2006
2G89
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L. CASEI THYMIDYLATE SYNTHASE Y261A IN COMPLEX WITH SUBSTRATE, DUMP
Descriptor:thymidylate synthase, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Authors:Finer-Moore, J.S., Stroud, R.M.
Deposit date:2006-03-02
Release date:2006-03-14
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The role of protein dynamics in thymidylate synthase catalysis: variants of conserved 2'-deoxyuridine 5'-monophosphate (dUMP)-binding Tyr-261
Biochemistry, 45, 2006
2G8A
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LACTOBACILLUS CASEI Y261M IN COMPLEX WITH SUBSTRATE, DUMP
Descriptor:thymidylate synthase, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Authors:Finer-Moore, J.S., Stroud, R.M.
Deposit date:2006-03-02
Release date:2006-03-14
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The role of protein dynamics in thymidylate synthase catalysis: variants of conserved 2'-deoxyuridine 5'-monophosphate (dUMP)-binding Tyr-261
Biochemistry, 45, 2006
2G8D
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LACTOBACILLUS CASEI THYMIDYLATE SYNTHASE Y261W-DUMP COMPLEX
Descriptor:thymidylate synthase, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Authors:Finer-Moore, J.S., Stroud, R.M.
Deposit date:2006-03-02
Release date:2006-03-14
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The role of protein dynamics in thymidylate synthase catalysis: variants of conserved 2'-deoxyuridine 5'-monophosphate (dUMP)-binding Tyr-261
Biochemistry, 45, 2006
1BP6
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THYMIDYLATE SYNTHASE R23I, R179T DOUBLE MUTANT
Descriptor:PROTEIN (THYMIDYLATE SYNTHASE), POTASSIUM ION, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Authors:Morse, R.J., Finer-Moore, J.S., Stroud, R.M.
Deposit date:1998-08-13
Release date:1998-08-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Energetic contributions of four arginines to phosphate-binding in thymidylate synthase are more than additive and depend on optimization of "effective charge balance".
Biochemistry, 39, 2000
1BPJ
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THYMIDYLATE SYNTHASE R178T, R179T DOUBLE MUTANT
Descriptor:PROTEIN (THYMIDYLATE SYNTHASE), POTASSIUM ION, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Authors:Morse, R.J., Finer-Moore, J.S., Stroud, R.M.
Deposit date:1998-08-11
Release date:1998-08-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Energetic contributions of four arginines to phosphate-binding in thymidylate synthase are more than additive and depend on optimization of "effective charge balance".
Biochemistry, 39, 2000
1JTU
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E. COLI THYMIDYLATE SYNTHASE IN A COMPLEX WITH DUMP AND LY338913, A POLYGLUTAMYLATED PYRROLO(2,3-D)PYRIMIDINE-BASED ANTIFOLATE
Descriptor:THYMIDYLATE SYNTHASE, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-CARBOXY-BUTYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO}-PENTANEDIOIC ACID
Authors:Sayre, P.H., Finer-Moore, J.S., Fritz, T.A., Biermann, D., Gates, S.B., MacKellar, W.C., Patel, V.F., Stroud, R.M.
Deposit date:2001-08-22
Release date:2001-09-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
J.Mol.Biol., 313, 2001
1BQ1
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E. COLI THYMIDYLATE SYNTHASE MUTANT N177A IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP)
Descriptor:THYMIDYLATE SYNTHASE, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
Authors:Reyes, C.L., Sage, C.R., Rutenber, E.E., Finer-Moore, J.S., Stroud, R.M.
Deposit date:1998-08-20
Release date:1999-05-18
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Inactivity of N229A thymidylate synthase due to water-mediated effects: isolating a late stage in methyl transfer.
J.Mol.Biol., 284, 1998
1BQ2
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E. COLI THYMIDYLATE SYNTHASE MUTANT N177A
Descriptor:THYMIDYLATE SYNTHASE, PHOSPHATE ION
Authors:Reyes, C.L., Sage, C.R., Rutenber, E.E., Finer-Moore, J.S., Stroud, R.M.
Deposit date:1998-08-20
Release date:1999-04-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Inactivity of N229A thymidylate synthase due to water-mediated effects: isolating a late stage in methyl transfer.
J.Mol.Biol., 284, 1998
1EX4
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HIV-1 INTEGRASE CATALYTIC CORE AND C-TERMINAL DOMAIN
Descriptor:INTEGRASE, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE
Authors:Chen, J.C.-H., Krucinski, J., Miercke, L.J.W., Finer-Moore, J.S., Tang, A.H., Leavitt, A.D., Stroud, R.M.
Deposit date:2000-04-28
Release date:2000-06-07
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the HIV-1 integrase catalytic core and C-terminal domains: a model for viral DNA binding.
Proc.Natl.Acad.Sci.USA, 97, 2000
1EXQ
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CRYSTAL STRUCTURE OF THE HIV-1 INTEGRASE CATALYTIC CORE DOMAIN
Descriptor:POL POLYPROTEIN, CADMIUM ION, CHLORIDE ION, ...
Authors:Chen, J.C.-H., Krucinski, J., Miercke, L.J.W., Finer-Moore, J.S., Tang, A.H., Leavitt, A.D., Stroud, R.M.
Deposit date:2000-05-03
Release date:2000-11-03
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structure of the HIV-1 integrase catalytic core and C-terminal domains: a model for viral DNA binding.
Proc.Natl.Acad.Sci.USA, 97, 2000
1JG0
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CRYSTAL STRUCTURE OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE COMPLEXED WITH 2'-DEOXYURIDINE-5'-MONOPHOSPHATE AND N,O-DIDANSYL-L-TYROSINE
Descriptor:thymidylate synthase, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, N,O-DIDANSYL-L-TYROSINE
Authors:Fritz, T.A., Tondi, D., Finer-Moore, J.S., Costi, M.P., Stroud, R.M.
Deposit date:2001-06-22
Release date:2002-02-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase.
Chem.Biol., 8, 2001
1JTQ
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E. COLI TS COMPLEX WITH DUMP AND THE PYRROLO(2,3-D)PYRIMIDINE-BASED ANTIFOLATE LY341770
Descriptor:THYMIDYLATE SYNTHASE, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-BUTYRIC ACID
Authors:Sayre, P.H., Finer-Moore, J.S., Fritz, T.A., Biermann, D., Gates, S.B., MacKellar, W.C., Patel, V.F., Stroud, R.M.
Deposit date:2001-08-21
Release date:2001-09-19
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
J.Mol.Biol., 313, 2001
1JU6
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HUMAN THYMIDYLATE SYNTHASE COMPLEX WITH DUMP AND LY231514, A PYRROLO(2,3-D)PYRIMIDINE-BASED ANTIFOLATE
Descriptor:THYMIDYLATE SYNTHASE, PHOSPHATE ION, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ...
Authors:Sayre, P.H., Finer-Moore, J.S., Fritz, T.A., Biermann, D., Gates, S.B., MacKellar, W.C., Patel, V.F., Stroud, R.M.
Deposit date:2001-08-23
Release date:2001-09-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
J.Mol.Biol., 313, 2001
1JUJ
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HUMAN THYMIDYLATE SYNTHASE BOUND TO DUMP AND LY231514, A PYRROLO(2,3-D)PYRIMIDINE-BASED ANTIFOLATE
Descriptor:THYMIDYLATE SYNTHASE, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID
Authors:Sayre, P.H., Finer-Moore, J.S., Fritz, T.A., Biermann, D., Gates, S.B., MacKellar, W.C., Patel, V.F., Stroud, R.M.
Deposit date:2001-08-24
Release date:2001-09-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
J.Mol.Biol., 313, 2001
1JUT
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E. COLI THYMIDYLATE SYNTHASE BOUND TO DUMP AND LY338529, A PYRROLO(2,3-D)PYRIMIDINE-BASED ANTIFOLATE
Descriptor:THYMIDYLATE SYNTHASE, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID
Authors:Sayre, P.H., Finer-Moore, J.S., Fritz, T.A., Biermann, D., Gates, S.B., MacKellar, W.C., Patel, V.F., Stroud, R.M.
Deposit date:2001-08-27
Release date:2001-09-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
J.Mol.Biol., 313, 2001
1KZI
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CRYSTAL STRUCTURE OF ECTS/DUMP/THF COMPLEX
Descriptor:Thymidylate synthase, CARBONATE ION, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ...
Authors:Fritz, T.A., Liu, L., Finer-Moore, J.S., Stroud, R.M.
Deposit date:2002-02-06
Release date:2002-07-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Tryptophan 80 and leucine 143 are critical for the hydride transfer step of thymidylate synthase by controlling active site access.
Biochemistry, 41, 2002
1KZJ
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CRYSTAL STRUCTURE OF ECTS W80G/DUMP/CB3717 COMPLEX
Descriptor:Thymidylate synthase, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
Authors:Fritz, T.A., Liu, L., Finer-Moore, J.S., Stroud, R.M.
Deposit date:2002-02-06
Release date:2002-07-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Tryptophan 80 and leucine 143 are critical for the hydride transfer step of thymidylate synthase by controlling active site access.
Biochemistry, 41, 2002
1XUF
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TRYPSIN-BABIM-ZN+2, PH 8.2
Descriptor:TRYPSIN, CALCIUM ION, BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC
Authors:Katz, B.A., Clark, J.M., Finer-Moore, J.S., Jenkins, T.E., Johnson, C.R., Rose, M.J., Luong, C., Moore, W.R., Stroud, R.M.
Deposit date:1997-10-10
Release date:1998-12-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design of potent selective zinc-mediated serine protease inhibitors.
Nature, 391, 1998
1XUG
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TRYPSIN-BABIM-ZN+2, PH 8.2
Descriptor:TRYPSIN, CALCIUM ION, ZINC ION, ...
Authors:Katz, B.A., Clark, J.M., Finer-Moore, J.S., Jenkins, T.E., Johnson, C.R., Rose, M.J., Luong, C., Moore, W.R., Stroud, R.M.
Deposit date:1997-10-10
Release date:1998-12-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Design of potent selective zinc-mediated serine protease inhibitors.
Nature, 391, 1998
1XUH
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TRYPSIN-KETO-BABIM-CO+2, PH 8.2
Descriptor:TRYPSIN, COBALT (II) ION, CALCIUM ION, ...
Authors:Katz, B.A., Clark, J.M., Finer-Moore, J.S., Jenkins, T.E., Johnson, C.R., Rose, M.J., Luong, C., Moore, W.R., Stroud, R.M.
Deposit date:1997-10-10
Release date:1998-11-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design of potent selective zinc-mediated serine protease inhibitors.
Nature, 391, 1998
1XUI
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TRYPSIN-KETO-BABIM, ZN+2-FREE, PH 8.2
Descriptor:TRYPSIN, CALCIUM ION, SODIUM ION, ...
Authors:Katz, B.A., Clark, J.M., Finer-Moore, J.S., Jenkins, T.E., Johnson, C.R., Rose, M.J., Luong, C., Moore, W.R., Stroud, R.M.
Deposit date:1997-10-10
Release date:1998-11-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Design of potent selective zinc-mediated serine protease inhibitors.
Nature, 391, 1998