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1FW6
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BU of 1fw6 by Molmil
CRYSTAL STRUCTURE OF A TAQ MUTS-DNA-ADP TERNARY COMPLEX
Descriptor: 5'-D(*GP*CP*GP*AP*CP*GP*CP*TP*AP*GP*CP*GP*TP*GP*CP*GP*GP*CP*TP*CP*GP*TP*C)-3', 5'-D(*GP*GP*AP*CP*GP*AP*GP*CP*CP*GP*CP*CP*GP*CP*TP*AP*GP*CP*GP*TP*CP*G)-3', ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Junop, M.S, Obmolova, G, Rausch, K, Hsieh, P, Yang, W.
Deposit date:2000-09-21
Release date:2001-02-19
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Composite active site of an ABC ATPase: MutS uses ATP to verify mismatch recognition and authorize DNA repair.
Mol.Cell, 7, 2001
8V2T
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BU of 8v2t by Molmil
Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148591
Descriptor: 1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol, CHLORIDE ION, Phosphoheptose isomerase, ...
Authors:Junop, M.S, Brown, C, Szabla, R.
Deposit date:2023-11-23
Release date:2023-12-06
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.402 Å)
Cite:Potentiating Activity of GmhA Inhibitors on Gram-Negative Bacteria.
J.Med.Chem., 67, 2024
8V4J
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BU of 8v4j by Molmil
Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148233
Descriptor: 1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol, CHLORIDE ION, Phosphoheptose isomerase, ...
Authors:Junop, M.S, Brown, C, Szabla, R.
Deposit date:2023-11-29
Release date:2023-12-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Potentiating Activity of GmhA Inhibitors on Gram-Negative Bacteria.
J.Med.Chem., 67, 2024
2FQ6
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BU of 2fq6 by Molmil
Cystathionine beta-lyase (cbl) from escherichia coli in complex with n-hydrazinocarbonylmethyl-2-trifluoromethyl-benzamide
Descriptor: Cystathionine beta-lyase, PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-TRIFLUOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL}-PYRIDIN-3-YLMETHYL)ESTER
Authors:Junop, M.S.
Deposit date:2006-01-17
Release date:2006-12-26
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Inhibitors of bacterial cystathionine beta-lyase: leads for new antimicrobial agents and probes of enzyme structure and function.
J.Med.Chem., 50, 2007
3L1V
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BU of 3l1v by Molmil
Crystal structure of GmhB from E. coli in complex with calcium and phosphate.
Descriptor: CALCIUM ION, D,D-heptose 1,7-bisphosphate phosphatase, PHOSPHATE ION, ...
Authors:Sugiman-Marangos, S.N, Junop, M.S.
Deposit date:2009-12-14
Release date:2010-01-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:Structural and kinetic characterization of the LPS biosynthetic enzyme D-alpha,beta-D-heptose-1,7-bisphosphate phosphatase (GmhB) from Escherichia coli.
Biochemistry, 49, 2010
6PPW
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BU of 6ppw by Molmil
Crystal structure of NeuB, an N-acetylneuraminate synthase from Neisseria meningitidis, in complex with magnesium and malate
Descriptor: D-MALATE, MAGNESIUM ION, N-acetylneuraminate synthase
Authors:Rosanally, A.Z, Junop, M.S, Berti, P.J.
Deposit date:2019-07-08
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:NeuNAc Oxime: A Slow-Binding and Effectively Irreversible Inhibitor of the Sialic Acid Synthase NeuB.
Biochemistry, 58, 2019
6PPX
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BU of 6ppx by Molmil
Crystal structure of metal-free NeuB, an N-acetylneuraminate synthase from Neisseria meningitidis in complex with malate
Descriptor: D-MALATE, N-acetylneuraminate synthase
Authors:Rosanally, A.Z, Junop, M.S, Berti, P.J.
Deposit date:2019-07-08
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:NeuNAc Oxime: A Slow-Binding and Effectively Irreversible Inhibitor of the Sialic Acid Synthase NeuB.
Biochemistry, 58, 2019
2ANO
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BU of 2ano by Molmil
Crystal structure of E.coli dihydrofolate reductase in complex with NADPH and the inhibitor MS-SH08-17
Descriptor: 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE, Dihydrofolate reductase, MANGANESE (II) ION, ...
Authors:Summerfield, R.L, Daigle, D.M, Mayer, S, Jackson, S.G, Organ, M, Hughes, D.W, Brown, E.D, Junop, M.S.
Deposit date:2005-08-11
Release date:2006-07-25
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:A 2.13 A Structure of E. coli Dihydrofolate Reductase Bound to a Novel Competitive Inhibitor Reveals a New Binding Surface Involving the M20 Loop Region
J.Med.Chem., 49, 2006
3L1U
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BU of 3l1u by Molmil
Crystal structure of Calcium-bound GmhB from E. coli.
Descriptor: CALCIUM ION, D,D-heptose 1,7-bisphosphate phosphatase, ZINC ION
Authors:Sugiman-Marangos, S.N, Junop, M.S.
Deposit date:2009-12-14
Release date:2010-01-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural and kinetic characterization of the LPS biosynthetic enzyme D-alpha,beta-D-heptose-1,7-bisphosphate phosphatase (GmhB) from Escherichia coli.
Biochemistry, 49, 2010
2ANQ
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BU of 2anq by Molmil
Crystal Structure of E.coli DHFR in complex with NADPH and the inhibitor compound 10a.
Descriptor: (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate), Dihydrofolate reductase, MANGANESE (II) ION, ...
Authors:Summerfield, R.L, Daigle, D.M, Mayer, S, Jackson, S.G, Organ, M, Hughes, D.W, Brown, E.D, Junop, M.S.
Deposit date:2005-08-11
Release date:2006-07-25
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:A 2.13 A Structure of E. coli Dihydrofolate Reductase Bound to a Novel Competitive Inhibitor Reveals a New Binding Surface Involving the M20 Loop Region
J.Med.Chem., 49, 2006
7RUD
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BU of 7rud by Molmil
DAHP synthase complex with trifluoropyruvate oxime
Descriptor: (2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid, Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive
Authors:Heimhalt, M, Mukherjee, P, Grainger, R, Szabla, R, Brown, C, Turner, R, Junop, M.S, Berti, P.J.
Deposit date:2021-08-16
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:An Inhibitor-in-Pieces Approach to DAHP Synthase Inhibition: Potent Enzyme and Bacterial Growth Inhibition.
Acs Infect Dis., 7, 2021
7RUE
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BU of 7rue by Molmil
DAHP synthase complexed with trifluoropyruvate semicarbazone
Descriptor: (2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid, MANGANESE (II) ION, Phospho-2-dehydro-3-deoxyheptonate aldolase, ...
Authors:Heimhalt, M, Mukherjee, P, Grainger, R, Szabla, R, Brown, C, Turner, R, Junop, M.S, Berti, P.J.
Deposit date:2021-08-16
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:An Inhibitor-in-Pieces Approach to DAHP Synthase Inhibition: Potent Enzyme and Bacterial Growth Inhibition.
Acs Infect Dis., 7, 2021
2OPT
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BU of 2opt by Molmil
Crystal Structure of Apo ActR from Streptomyces coelicolor.
Descriptor: ActII protein
Authors:Willems, A.R, Junop, M.S.
Deposit date:2007-01-30
Release date:2008-02-05
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal structures of the Streptomyces coelicolor TetR-like protein ActR alone and in complex with actinorhodin or the actinorhodin biosynthetic precursor (S)-DNPA.
J.Mol.Biol., 376, 2008
5BYE
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BU of 5bye by Molmil
Crystal structure of human ribokinase in P212121 spacegroup
Descriptor: CHLORIDE ION, Ribokinase, SODIUM ION
Authors:Park, J, Chakrabarti, J, Singh, B, Gupta, R.S, Junop, M.S.
Deposit date:2015-06-10
Release date:2016-06-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structure of human ribokinase in P212121 spacegroup
To Be Published
3B6A
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BU of 3b6a by Molmil
Crystal structure of the Streptomyces coelicolor TetR family protein ActR in complex with actinorhodin
Descriptor: 2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid, ActR protein
Authors:Willems, A.R, Junop, M.S.
Deposit date:2007-10-28
Release date:2008-02-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Crystal structures of the Streptomyces coelicolor TetR-like protein ActR alone and in complex with actinorhodin or the actinorhodin biosynthetic precursor (S)-DNPA.
J.Mol.Biol., 376, 2008
6MC6
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BU of 6mc6 by Molmil
Crystal structure of PprA filament from Deinococcus radiodurans
Descriptor: DNA repair protein PprA
Authors:Szabla, R, Junop, M.S, Wood, K.
Deposit date:2018-08-30
Release date:2018-09-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.747 Å)
Cite:Crystal structure of PprA from Deinococcus radiodurans
To Be Published
3B6C
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BU of 3b6c by Molmil
Crystal structure of the Streptomyces coelicolor TetR family protein ActR in complex with (S)-DNPA
Descriptor: ActII protein, [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
Authors:Willems, A.R, Junop, M.S.
Deposit date:2007-10-28
Release date:2008-02-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of the Streptomyces coelicolor TetR-like protein ActR alone and in complex with actinorhodin or the actinorhodin biosynthetic precursor (S)-DNPA.
J.Mol.Biol., 376, 2008
6MC8
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BU of 6mc8 by Molmil
Crystal structure of PprA dimer from Deinococcus deserti
Descriptor: DNA repair protein PprA
Authors:Szabla, R, Junop, M.S, Rok, M.
Deposit date:2018-08-30
Release date:2018-09-19
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of PprA from Deinococcus radiodurans
To Be Published
6PPZ
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BU of 6ppz by Molmil
Crystal structure of NeuB, an N-acetylneuraminate synthase from Neisseria meningitidis, in complex with manganese, inorganic phosphate, and N-acetylmannosamine (NeuB.Mn2+.Pi.ManNAc)
Descriptor: 2-(ACETYLAMINO)-2-DEOXY-D-MANNOSE, MANGANESE (II) ION, N-acetylneuraminate synthase, ...
Authors:Berti, P.J, Junop, M.S.
Deposit date:2019-07-08
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:NeuNAc Oxime: A Slow-Binding and Effectively Irreversible Inhibitor of the Sialic Acid Synthase NeuB.
Biochemistry, 58, 2019
3ESQ
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BU of 3esq by Molmil
Crystal Structure of Calcium-bound D,D-heptose 1.7-bisphosphate phosphatase from E. Coli
Descriptor: CALCIUM ION, D,D-heptose 1,7-bisphosphate phosphatase, ZINC ION
Authors:Sugiman-Marangos, S.N, Junop, M.S.
Deposit date:2008-10-06
Release date:2008-10-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal Structure of D,D-heptose 1.7-bisphosphate phosphatase from E. Coli.
To be Published
3E35
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BU of 3e35 by Molmil
Actinobacteria-specific protein of unknown function, SCO1997
Descriptor: MAGNESIUM ION, Uncharacterized protein SCO1997
Authors:Gao, B, Gupta, R.S, Sugiman-Marangos, S, Junop, M.S.
Deposit date:2008-08-06
Release date:2009-06-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural and phylogenetic analysis of a conserved actinobacteria-specific protein (ASP1; SCO1997) from Streptomyces coelicolor.
Bmc Struct.Biol., 9, 2009
3ESR
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BU of 3esr by Molmil
Crystal Structure of D,D-heptose1.7-bisphosphate phosphatase from E. coli in complex with calcium and phosphate
Descriptor: CALCIUM ION, D,D-heptose 1,7-bisphosphate phosphatase, PHOSPHATE ION, ...
Authors:Sugiman-Marangos, S.N, Junop, M.S.
Deposit date:2008-10-06
Release date:2008-10-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal Structure of D,D-heptose 1.7-bisphosphate phosphatase from E. Coli.
To be Published
8E0Z
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BU of 8e0z by Molmil
DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase unbound:(bound)2:unbound Conformations
Descriptor: CHLORIDE ION, Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive
Authors:Berti, P.J, Junop, M.S, Grainger, R.
Deposit date:2022-08-09
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Role of Half-of-Sites Reactivity and Inter-Subunit Communications in DAHP Synthase Catalysis and Regulation.
Biochemistry, 61, 2022
8E0Y
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BU of 8e0y by Molmil
DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase complexed with DAHP oxime, Pr(III), and Pi in unbound:(bound)2:other Conformations
Descriptor: ACETATE ION, CITRATE ANION, DAHP Oxime, ...
Authors:Berti, P.J, Junop, M.S, Grainger, R.
Deposit date:2022-08-09
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Role of Half-of-Sites Reactivity and Inter-Subunit Communications in DAHP Synthase Catalysis and Regulation.
Biochemistry, 61, 2022
8E0V
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BU of 8e0v by Molmil
DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase complexed with Mn(II), PEP, and Pi in unbound:(bound)2:other Conformations
Descriptor: MANGANESE (II) ION, PHOSPHATE ION, PHOSPHOENOLPYRUVATE, ...
Authors:Berti, P.J, Junop, M.S, Grainger, R.
Deposit date:2022-08-09
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Role of Half-of-Sites Reactivity and Inter-Subunit Communications in DAHP Synthase Catalysis and Regulation.
Biochemistry, 61, 2022

 

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