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5UFJ
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BU of 5ufj by Molmil
Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT Compound 6
分子名称: 5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ...
著者Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B.
登録日2017-01-04
公開日2017-02-22
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.
ACS Med Chem Lett, 8, 2017
1PRA
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BU of 1pra by Molmil
DETERMINATION OF THE NUCLEAR MAGNETIC RESONANCE SOLUTION STRUCTURE OF THE DNA-BINDING DOMAIN (RESIDUES 1 TO 69) OF THE 434 REPRESSOR AND COMPARISON WITH THE X-RAY CRYSTAL STRUCTURE
分子名称: 434 REPRESSOR
著者Neri, D, Billeter, M, Wuthrich, K.
登録日1991-11-18
公開日1993-10-31
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Determination of the nuclear magnetic resonance solution structure of the DNA-binding domain (residues 1 to 69) of the 434 repressor and comparison with the X-ray crystal structure.
J.Mol.Biol., 223, 1992
5U3I
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BU of 5u3i by Molmil
CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT compound 31
分子名称: 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ...
著者Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B.
登録日2016-12-02
公開日2017-02-22
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.
ACS Med Chem Lett, 8, 2017
5ETJ
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BU of 5etj by Molmil
Crystal structure of purine nucleoside phosphorylase (E258D, L261A) mutant from human complexed with DADMe-ImmG and phosphate
分子名称: 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, PHOSPHATE ION, Purine nucleoside phosphorylase
著者Cameron, S.A, Suarez, J, Schramm, V.L, Almo, S.C.
登録日2015-11-17
公開日2016-09-14
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Modulating Enzyme Catalysis through Mutations Designed to Alter Rapid Protein Dynamics.
J.Am.Chem.Soc., 138, 2016
5EPE
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BU of 5epe by Molmil
Crystal structure of SAM-dependent methyltransferase from Thiobacillus denitrificans in complex with S-Adenosyl-L-homocysteine
分子名称: S-ADENOSYL-L-HOMOCYSTEINE, SAM-dependent methyltransferase, SODIUM ION
著者LaRowe, C, Shabalin, I.G, Kutner, J, Handing, K.B, Stead, M, Hillerich, B.S, Ahmed, M, Seidel, R, Bonanno, J, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC)
登録日2015-11-11
公開日2015-11-25
最終更新日2022-04-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of SAM-dependent methyltransferase from Thiobacillus denitrificans in complex with S-Adenosyl-L-homocysteine
to be published
5EUB
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BU of 5eub by Molmil
Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with 2-amino-MTA and sulfate
分子名称: (2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol, CHLORIDE ION, GLYCEROL, ...
著者Cameron, S.A, Firestone, R.S, Schramm, V.L, Almo, S.C.
登録日2015-11-18
公開日2016-12-21
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with 2-amino-MTA and sulfate
To be published
2R63
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BU of 2r63 by Molmil
STRUCTURAL ROLE OF A BURIED SALT BRIDGE IN THE 434 REPRESSOR DNA-BINDING DOMAIN, NMR, 20 STRUCTURES
分子名称: REPRESSOR PROTEIN FROM BACTERIOPHAGE 434
著者Pervushin, K.V, Billeter, M, Siegal, G, Wuthrich, K.
登録日1996-11-13
公開日1997-06-16
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Structural role of a buried salt bridge in the 434 repressor DNA-binding domain.
J.Mol.Biol., 264, 1996
4OLG
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BU of 4olg by Molmil
Crystal structure of AmpC beta-lactamase in complex with covalently bound N-formyl 7-aminocephalosporanic acid
分子名称: (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION
著者Shoichet, B.K, Barelier, S.
登録日2014-01-23
公開日2014-05-28
最終更新日2014-06-18
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Substrate deconstruction and the nonadditivity of enzyme recognition.
J.Am.Chem.Soc., 136, 2014
4OLD
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BU of 4old by Molmil
Crystal structure of AmpC beta-lactamase in complex with the product form of (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
分子名称: (2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION
著者Shoichet, B.K, Barelier, S.
登録日2014-01-23
公開日2014-05-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Substrate deconstruction and the nonadditivity of enzyme recognition.
J.Am.Chem.Soc., 136, 2014
4OKP
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BU of 4okp by Molmil
Crystal structure of AmpC beta-lactamase in complex with the product form of 7-amino-desacetoxycephalosporanic acid
分子名称: (2R)-2-[(R)-amino(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION
著者Barelier, S.B, Shoichet, B.K.
登録日2014-01-22
公開日2014-05-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Substrate deconstruction and the nonadditivity of enzyme recognition.
J.Am.Chem.Soc., 136, 2014
6AQU
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BU of 6aqu by Molmil
Crystal Structure of Plasmodium falciparum purine nucleoside phosphorylase: The M183L mutant
分子名称: PHOSPHATE ION, Purine nucleoside phosphorylase
著者Harijan, R.K, Ducati, R.G, Namanja-Magliano, H.A, Bonanno, J.B, Almo, S.C, Schramm, V.L.
登録日2017-08-21
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Genetic resistance to purine nucleoside phosphorylase inhibition inPlasmodium falciparum.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6AYO
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BU of 6ayo by Molmil
Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with 5'-deoxy-5'-Propyl-DADMe-Immucillin-A
分子名称: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
著者Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L.
登録日2017-09-08
公開日2018-09-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
ACS Chem. Biol., 13, 2018
6AYM
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Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN)
分子名称: 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
著者Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L.
登録日2017-09-08
公開日2018-09-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
ACS Chem. Biol., 13, 2018
6AYS
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BU of 6ays by Molmil
Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with hexylthio-DADMe-Immucillin-A
分子名称: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol, 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
著者Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L.
登録日2017-09-08
公開日2018-09-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
ACS Chem. Biol., 13, 2018
6CHK
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BU of 6chk by Molmil
Crystal structure of LacI family transcriptional regulator from Lactobacillus casei, Target EFI-512911, with bound TRIS
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, SODIUM ION, ...
著者Patskovsky, Y, Toro, R, Shabalin, I.G, Kowiel, M, Porebski, P.J, Minor, W, Jaskolski, M, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative, E.F.I.
登録日2018-02-22
公開日2018-03-07
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Automatic recognition of ligands in electron density by machine learning.
Bioinformatics, 35, 2019
6AYR
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Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin-A
分子名称: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol, 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
著者Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L.
登録日2017-09-08
公開日2018-09-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
ACS Chem. Biol., 13, 2018
6AYQ
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Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with methylthio-DADMe-Immucillin-A
分子名称: (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, GLYCEROL
著者Cameron, S.A, Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L.
登録日2017-09-08
公開日2018-09-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
ACS Chem. Biol., 13, 2018
6AYT
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Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with pyrazinylthio-DADMe-Immucillin-A
分子名称: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol, 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
著者Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L.
登録日2017-09-08
公開日2018-09-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
ACS Chem. Biol., 13, 2018
6AQS
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BU of 6aqs by Molmil
Crystal structure of Plasmodium falciparum purine nucleoside phosphorylase (V181D) mutant complexed with DADMe-ImmG and phosphate
分子名称: 1,2-ETHANEDIOL, 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, PHOSPHATE ION, ...
著者Harijan, R.K, Ducati, R.G, Namanja-Magliano, H.A, Bonanno, J.B, Almo, S.C, Schramm, V.L.
登録日2017-08-21
公開日2018-02-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Genetic resistance to purine nucleoside phosphorylase inhibition in
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5BQF
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Probable 2-hydroxyacid dehydrogenase from Rhizobium etli CFN 42 in complex with NADP, HEPES and L(+)-tartaric acid
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Langner, K.M, Shabalin, I.G, Handing, K.B, Gasiorowska, O.A, Stead, M, Hillerich, B.S, Chowdhury, S, Hammonds, J, Zimmerman, M.D, Al Obaidi, N, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC)
登録日2015-05-29
公開日2015-06-17
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Probable 2-hydroxyacid dehydrogenase from Rhizobium etli CFN 42 in complex with NADP, HEPES and L-tartaric acid
to be published
5DQF
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Horse Serum Albumin (ESA) in complex with Cetirizine
分子名称: (2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid, (2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid, CHLORIDE ION, ...
著者Handing, K.B, Shabalin, I.G, Majorek, K.A, Chruszcz, M, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC)
登録日2015-09-14
公開日2015-12-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Crystal structure of equine serum albumin in complex with cetirizine reveals a novel drug binding site.
Mol.Immunol., 71, 2016
1JR7
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BU of 1jr7 by Molmil
CRYSTAL STRUCTURE OF GAB REVEALS OXIDOREDUCTASE FOLD
分子名称: FE (II) ION, HYPOTHETICAL 37.4 KDA PROTEIN IN ILEY-GABD INTERGENIC REGION
著者Lima, C.D, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2001-08-12
公開日2001-08-22
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural genomics: a pipeline for providing structures for the biologist.
Protein Sci., 11, 2002
1Q8F
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Crystal Structure of the E.coli pyrimidine nucleoside hydrolase yeiK
分子名称: CALCIUM ION, GLYCEROL, Pyrimidine nucleoside hydrolase
著者Giabbai, B, Degano, M.
登録日2003-08-21
公開日2004-05-11
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure to 1.7 a of the Escherichia coli pyrimidine nucleoside hydrolase YeiK, a novel candidate for cancer gene therapy.
STRUCTURE, 12, 2004
5TC5
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Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with butylthio-DADMe-Immucillin-A and chloride
分子名称: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol, CHLORIDE ION, S-methyl-5'-thioadenosine phosphorylase
著者Cameron, S.A, Firestone, R.S, Schramm, V.L, Almo, S.C.
登録日2016-09-14
公開日2017-10-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献TBA
To be published
5UGF
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Crystal structure of human purine nucleoside phosphorylase (F159Y) mutant complexed with DADMe-ImmG and phosphate
分子名称: 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, PHOSPHATE ION, Purine nucleoside phosphorylase
著者Harijan, R.K, Cameron, S.A, Bonanno, J.B, Almo, S.C, Schramm, V.L.
登録日2017-01-08
公開日2017-06-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Catalytic-site design for inverse heavy-enzyme isotope effects in human purine nucleoside phosphorylase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017

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