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2RBK
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BU of 2rbk by Molmil
X-ray Crystallographic Structures Show Conservation of a Trigonal-Bipyramidal Intermediate in a Phosphoryl-transfer Superfamily.
Descriptor: MAGNESIUM ION, Putative uncharacterized protein, oxido(dioxo)vanadium
Authors:Lu, Z, Dunaway-Mariano, D, Allen, K.N.
Deposit date:2007-09-19
Release date:2008-04-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1 Å)
Cite:The catalytic scaffold of the haloalkanoic acid dehalogenase enzyme superfamily acts as a mold for the trigonal bipyramidal transition state.
Proc.Natl.Acad.Sci.Usa, 105, 2008
3L8F
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BU of 3l8f by Molmil
Crystal Structure of D,D-heptose 1.7-bisphosphate phosphatase from E. Coli complexed with magnesium and phosphate
Descriptor: D,D-heptose 1,7-bisphosphate phosphatase, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Nguyen, H, Peisach, E, Allen, K.N.
Deposit date:2009-12-31
Release date:2010-02-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Structural Determinants of Substrate Recognition in the HAD Superfamily Member d-glycero-d-manno-Heptose-1,7-bisphosphate Phosphatase (GmhB) .
Biochemistry, 49, 2010
3L8G
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BU of 3l8g by Molmil
Crystal Structure of D,D-heptose 1.7-bisphosphate phosphatase from E. Coli complexed with D-glycero-D-manno-heptose 1 ,7-bisphosphate
Descriptor: 1,7-di-O-phosphono-L-glycero-beta-D-manno-heptopyranose, D,D-heptose 1,7-bisphosphate phosphatase, MAGNESIUM ION, ...
Authors:Nguyen, H, Peisach, E, Allen, K.N.
Deposit date:2009-12-31
Release date:2010-02-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Structural Determinants of Substrate Recognition in the HAD Superfamily Member d-glycero-d-manno-Heptose-1,7-bisphosphate Phosphatase (GmhB) .
Biochemistry, 49, 2010
3L8H
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BU of 3l8h by Molmil
Crystal Structure of D,D-heptose 1.7-bisphosphate phosphatase from B. bronchiseptica complexed with magnesium and phosphate
Descriptor: FORMIC ACID, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Nguyen, H, Peisach, E, Allen, K.N.
Deposit date:2009-12-31
Release date:2010-02-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Structural Determinants of Substrate Recognition in the HAD Superfamily Member d-glycero-d-manno-Heptose-1,7-bisphosphate Phosphatase (GmhB) .
Biochemistry, 49, 2010
6UL7
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BU of 6ul7 by Molmil
Structure of human ketohexokinase-C in complex with fructose, NO3, and osthole
Descriptor: 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one, Ketohexokinase, NITRATE ION, ...
Authors:Gasper, W.C, Gardner, S, Allen, K.N, Tolan, D.R.
Deposit date:2019-10-07
Release date:2021-04-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of human ketohexokinase-C in complex with fructose, NO3, and osthole
To be Published
6UPC
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BU of 6upc by Molmil
Structure of trehalose-6-phosphate phosphatase from Salmonella typhimurium in complex with trehalose 6-sulfate
Descriptor: MAGNESIUM ION, Trehalose-phosphate phosphatase, alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside
Authors:O'Toole, K.H, Harvey, C.M, Allen, K.N.
Deposit date:2019-10-17
Release date:2020-08-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.505 Å)
Cite:Structural Analysis of Binding Determinants ofSalmonella typhimuriumTrehalose-6-phosphate Phosphatase Using Ground-State Complexes.
Biochemistry, 59, 2020
6UPB
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BU of 6upb by Molmil
Structure of apo trehalose-6-phosphate phosphatase from Salmonella typhimurium
Descriptor: Trehalose-phosphate phosphatase
Authors:Harvey, C.M, Allen, K.N.
Deposit date:2019-10-17
Release date:2020-08-26
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structural Analysis of Binding Determinants ofSalmonella typhimuriumTrehalose-6-phosphate Phosphatase Using Ground-State Complexes.
Biochemistry, 59, 2020
6UPD
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BU of 6upd by Molmil
Structure of trehalose-6-phosphate phosphatase from Salmonella typhimurium in complex with trehalose
Descriptor: CHLORIDE ION, MAGNESIUM ION, Trehalose-phosphate phosphatase, ...
Authors:Harvey, C.M, O'Toole, K.H, Allen, K.N.
Deposit date:2019-10-17
Release date:2020-08-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.052 Å)
Cite:Structural Analysis of Binding Determinants ofSalmonella typhimuriumTrehalose-6-phosphate Phosphatase Using Ground-State Complexes.
Biochemistry, 59, 2020
6UPE
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BU of 6upe by Molmil
Structure of trehalose-6-phosphate phosphatase from Salmonella typhimurium inhibited by 4-n-octylphenyl alpha-D-glucopyranoside-6-sulfate
Descriptor: 4-octylphenyl 6-O-sulfo-alpha-D-glucopyranoside, MAGNESIUM ION, Trehalose-phosphate phosphatase
Authors:Harvey, C.M, O'Toole, K.H, Allen, K.N.
Deposit date:2019-10-17
Release date:2020-08-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.244 Å)
Cite:Structural Analysis of Binding Determinants ofSalmonella typhimuriumTrehalose-6-phosphate Phosphatase Using Ground-State Complexes.
Biochemistry, 59, 2020
6XCF
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BU of 6xcf by Molmil
Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with noncovalent inhibitor 59
Descriptor: (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide, Botulinum neurotoxin type A, ZINC ION
Authors:Tararina, M.A, Allen, K.N.
Deposit date:2020-06-08
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.
J.Med.Chem., 63, 2020
3VCA
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BU of 3vca by Molmil
Quaternary Ammonium Oxidative Demethylation: X-ray Crystallographic, Resonance Raman and UV-visible Spectroscopic Analysis of a Rieske-type Demethylase
Descriptor: FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, GLYCEROL, ...
Authors:Daughtry, K.D, Xiao, Y, Stoner-Ma, D, Cho, E, Orville, A.M, Liu, P, Allen, K.N.
Deposit date:2012-01-03
Release date:2012-02-08
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Quaternary Ammonium Oxidative Demethylation: X-ray Crystallographic, Resonance Raman, and UV-Visible Spectroscopic Analysis of a Rieske-Type Demethylase.
J.Am.Chem.Soc., 134, 2012
3VDZ
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BU of 3vdz by Molmil
Tailoring Encodable Lanthanide-Binding Tags as MRI Contrast Agents: xq-dSE3-Ubiquitin at 2.4 Angstroms
Descriptor: GADOLINIUM ATOM, SULFATE ION, Ubiquitin-40S ribosomal protein S27a
Authors:Daughtry, K.D, Martin, L.J, Surraju, A, Imperiali, B, Allen, K.N.
Deposit date:2012-01-06
Release date:2012-11-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Tailoring encodable lanthanide-binding tags as MRI contrast agents.
Chembiochem, 13, 2012
3VCP
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BU of 3vcp by Molmil
The 2.2 Angstrom structure of Stc2 with proline bound in the active site
Descriptor: FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, PROLINE, ...
Authors:Daughtry, K.D, Xiao, Y, Stoner-Ma, D, Cho, E, Orville, A.M, Liu, P, Allen, K.N.
Deposit date:2012-01-04
Release date:2012-02-08
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Quaternary Ammonium Oxidative Demethylation: X-ray Crystallographic, Resonance Raman, and UV-Visible Spectroscopic Analysis of a Rieske-Type Demethylase.
J.Am.Chem.Soc., 134, 2012
1U7O
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BU of 1u7o by Molmil
Magnesium Dependent Phosphatase 1 (MDP-1)
Descriptor: ACETATE ION, magnesium-dependent phosphatase-1
Authors:Peisach, E, Selengut, J.D, Dunaway-Mariano, D, Allen, K.N.
Deposit date:2004-08-04
Release date:2004-10-26
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:X-ray crystal structure of the hypothetical phosphotyrosine phosphatase MDP-1 of the haloacid dehalogenase superfamily
Biochemistry, 43, 2004
2ILP
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BU of 2ilp by Molmil
Clostridium botulinum Serotype A Light Chain inhibited by 4-chlorocinnamic hydroxamate
Descriptor: (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE, Botulinum neurotoxin A light-chain, PHOSPHATE ION, ...
Authors:Silvaggi, N.R, Allen, K.N.
Deposit date:2006-10-03
Release date:2007-06-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structures of Clostridium botulinum Neurotoxin Serotype A Light Chain Complexed with Small-Molecule Inhibitors Highlight Active-Site Flexibility.
Chem.Biol., 14, 2007
2IMB
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BU of 2imb by Molmil
Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by L-arginine hydroxamate
Descriptor: Botulinum neurotoxin A light-chain, N-HYDROXY-L-ARGININAMIDE, ZINC ION
Authors:Silvaggi, N.R, Allen, K.N.
Deposit date:2006-10-04
Release date:2007-06-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Structures of Clostridium botulinum Neurotoxin Serotype A Light Chain Complexed with Small-Molecule Inhibitors Highlight Active-Site Flexibility.
Chem.Biol., 14, 2007
2IMC
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BU of 2imc by Molmil
Clostridium botulinum Neurotoxin Serotype A Light Chain, Residues 1-424
Descriptor: Botulinum neurotoxin A light-chain, ZINC ION
Authors:Silvaggi, N.R, Allen, K.N.
Deposit date:2006-10-04
Release date:2007-06-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of Clostridium botulinum Neurotoxin Serotype A Light Chain Complexed with Small-Molecule Inhibitors Highlight Active-Site Flexibility.
Chem.Biol., 14, 2007
2IMA
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BU of 2ima by Molmil
Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by 2,4-dichlorocinnamic hydroxamate
Descriptor: (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE, Botulinum neurotoxin A light-chain, ZINC ION
Authors:Silvaggi, N.R, Allen, K.N.
Deposit date:2006-10-04
Release date:2007-06-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structures of Clostridium botulinum Neurotoxin Serotype A Light Chain Complexed with Small-Molecule Inhibitors Highlight Active-Site Flexibility.
Chem.Biol., 14, 2007
4G9B
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BU of 4g9b by Molmil
Crystal structure of beta-phosphoglucomutase homolog from escherichia coli, target efi-501172, with bound mg, open lid
Descriptor: Beta-phosphoglucomutase, CHLORIDE ION, GLYCEROL, ...
Authors:Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Dunaway-Mariano, D, Allen, K.N, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
Deposit date:2012-07-23
Release date:2012-08-15
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of beta-phosphoglucomutase homolog from escherichia coli, target efi-501172, with bound mg, open lid
To be Published
4HGP
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BU of 4hgp by Molmil
Crystal Structure of 2-keto-3-deoxyoctulosonate 8-phosphate phosphohydrolase from Haemophilus influenzae in complex with transition state mimic
Descriptor: 3-deoxy-D-manno-octulosonate 8-phosphate phosphatase KdsC, 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid, MAGNESIUM ION, ...
Authors:Daughtry, K.D, Allen, K.N.
Deposit date:2012-10-08
Release date:2013-08-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Basis for the Divergence of Substrate Specificity and Biological Function within HAD Phosphatases in Lipopolysaccharide and Sialic Acid Biosynthesis.
Biochemistry, 52, 2013
4HGQ
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BU of 4hgq by Molmil
Crystal structure of E56A mutant of 2-keto-3-deoxy-D-glycero-D-galactonononate-9-phosphate phosphohydrolase from Bacteroides thetaiotaomicron
Descriptor: Acylneuraminate cytidylyltransferase, MAGNESIUM ION
Authors:Daughtry, K.D, Allen, K.N.
Deposit date:2012-10-08
Release date:2013-08-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structural Basis for the Divergence of Substrate Specificity and Biological Function within HAD Phosphatases in Lipopolysaccharide and Sialic Acid Biosynthesis.
Biochemistry, 52, 2013
4HGO
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BU of 4hgo by Molmil
2-keto-3-deoxy-D-glycero-D-galactonononate-9-phosphate phosphohydrolase from Bacteroides thetaiotaomicron in complex with transition state mimic
Descriptor: MAGNESIUM ION, acylneuraminate cytidylyltransferase, deamino-beta-neuraminic acid, ...
Authors:Daughtry, K.D, Allen, K.N.
Deposit date:2012-10-08
Release date:2013-08-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Basis for the Divergence of Substrate Specificity and Biological Function within HAD Phosphatases in Lipopolysaccharide and Sialic Acid Biosynthesis.
Biochemistry, 52, 2013
4HEV
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BU of 4hev by Molmil
Clostridium Botulinum Serotype A Light Chain Inhibited By Adamantane Hydroxamate
Descriptor: Botulinum neurotoxin type A light chain, N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide, ZINC ION
Authors:Silvaggi, N.R, Allen, K.N.
Deposit date:2012-10-04
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Evaluation of adamantane hydroxamates as botulinum neurotoxin inhibitors: synthesis, crystallography, modeling, kinetic and cellular based studies.
Bioorg.Med.Chem., 21, 2013
4HGR
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BU of 4hgr by Molmil
Crystal structure of E56A/K67A mutant of 2-keto-3-deoxy-D-glycero-D-galactonononate-9-phosphate phosphohydrolase from Bacteroides thetaiotaomicron
Descriptor: Acylneuraminate cytidylyltransferase, MAGNESIUM ION
Authors:Daughtry, K.D, Allen, K.N.
Deposit date:2012-10-08
Release date:2013-08-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural Basis for the Divergence of Substrate Specificity and Biological Function within HAD Phosphatases in Lipopolysaccharide and Sialic Acid Biosynthesis.
Biochemistry, 52, 2013
4HGN
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BU of 4hgn by Molmil
Crystal Structure of 2-keto-3-deoxyoctulosonate 8-phosphate PHOSPHOHYDROLASE from Bacteroides thetaiotaomicron
Descriptor: 2-keto-3-deoxy-D-manno-octulosonate 8-phosphate phosphohydrolase, FORMIC ACID, MAGNESIUM ION
Authors:Daughtry, K.D, Allen, K.N.
Deposit date:2012-10-08
Release date:2013-08-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Basis for the Divergence of Substrate Specificity and Biological Function within HAD Phosphatases in Lipopolysaccharide and Sialic Acid Biosynthesis.
Biochemistry, 52, 2013

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