8B2C
 
 | | Crystal structure of type I dehydroquinase from Salmonella typhi inhibited by an epoxide derivative | | Descriptor: | (1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid, 3-dehydroquinate dehydratase, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Otero, J.M, Rodriguez, A, Maneiro, M, Lence, E, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2022-09-13 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Quinate-based ligands for irreversible inactivation of the bacterial virulence factor DHQ1 enzyme-A molecular insight.
Front Mol Biosci, 10, 2023
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8B2A
 | | Crystal structure of type I dehydroquinase from Salmonella typhi inhibited by an epoxide derivative | | Descriptor: | (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid, 3-dehydroquinate dehydratase, CHLORIDE ION, ... | | Authors: | Otero, J.M, Rodriguez, A, Maneiro, M, Lence, E, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2022-09-13 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Quinate-based ligands for irreversible inactivation of the bacterial virulence factor DHQ1 enzyme-A molecular insight.
Front Mol Biosci, 10, 2023
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8B2B
 | | Crystal structure of type I dehydroquinase from Salmonella typhi inhibited by an epoxide derivative | | Descriptor: | (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid, 3-dehydroquinate dehydratase, SODIUM ION | | Authors: | Otero, J.M, Rodriguez, A, Maneiro, M, Lence, E, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2022-09-13 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Quinate-based ligands for irreversible inactivation of the bacterial virulence factor DHQ1 enzyme-A molecular insight.
Front Mol Biosci, 10, 2023
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8EYZ
 | | Engineered glutamine binding protein bound to GLN and a cobaloxime ligand | | Descriptor: | AZIDOBIS (DIMETHYLGLYOXIMATO) PYRIDINECOBALT, Amino acid ABC transporter substrate-binding protein, GLUTAMINE, ... | | Authors: | Bridwell-Rabb, J, Boggs, D.G, Olshansky, L, Fatima, S, Thompson, P. | | Deposit date: | 2022-10-29 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Engineering a Conformationally Switchable Artificial Metalloprotein.
J.Am.Chem.Soc., 144, 2022
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5N0M
 | | hPAD4 crystal complex with BB-F-amidine | | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, SULFATE ION, ... | | Authors: | Beaumont, E, Kerry, P, Thompson, P, Muth, A, Subramanian, V, Nagar, M, Srinath, H, Clancy, K, Parelkar, S. | | Deposit date: | 2017-02-03 | | Release date: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Development of a Selective Inhibitor of Protein Arginine Deiminase 2.
J. Med. Chem., 60, 2017
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5N0Y
 | | hPAD4 crystal complex with AFM-30a | | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, SULFATE ION, ... | | Authors: | Beaumont, E, Kerry, P, Thompson, P, Muth, A, Subramanian, V, Nagar, M, Srinath, H, Clancy, K, Parelkar, S. | | Deposit date: | 2017-02-03 | | Release date: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Development of a Selective Inhibitor of Protein Arginine Deiminase 2.
J. Med. Chem., 60, 2017
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5N0Z
 | | hPAD4 crystal complex with AFM-41a | | Descriptor: | 2-ethyl-~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxamide, CALCIUM ION, Protein-arginine deiminase type-4, ... | | Authors: | Beaumont, E, Kerry, P, Thompson, P, Muth, A, Subramanian, V, Nagar, M, Srinath, H, Clancy, K, Parelkar, S. | | Deposit date: | 2017-02-03 | | Release date: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Development of a Selective Inhibitor of Protein Arginine Deiminase 2.
J. Med. Chem., 60, 2017
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5N1B
 | | hPAD4 crystal complex with AFM-14a | | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, SULFATE ION, ... | | Authors: | Beaumont, E, Kerry, P, Thompson, P, Muth, A, Subramanian, V, Nagar, M, Srinath, H, Clancy, K, Parelkar, S. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-24 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Development of a Selective Inhibitor of Protein Arginine Deiminase 2.
J. Med. Chem., 60, 2017
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1XGK
 | | CRYSTAL STRUCTURE OF N12G AND A18G MUTANT NMRA | | Descriptor: | CHLORIDE ION, GLYCEROL, NITROGEN METABOLITE REPRESSION REGULATOR NMRA, ... | | Authors: | Lamb, H.K, Ren, J, Park, A, Johnson, C, Leslie, K, Cocklin, S, Thompson, P, Mee, C, Cooper, A, Stammers, D.K, Hawkins, A.R. | | Deposit date: | 2004-09-17 | | Release date: | 2004-12-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Modulation of the ligand binding properties of the transcription repressor NmrA by GATA-containing DNA and site-directed mutagenesis
Protein Sci., 13, 2004
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1TI7
 | | CRYSTAL STRUCTURE OF NMRA, A NEGATIVE TRANSCRIPTIONAL REGULATOR, IN COMPLEX WITH NADP AT 1.7A RESOLUTION | | Descriptor: | CHLORIDE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Lamb, H.K, Leslie, K, Dodds, A.L, Nutley, M, Cooper, A, Johnson, C, Thompson, P, Stammers, D.K, Hawkins, A.R. | | Deposit date: | 2004-06-02 | | Release date: | 2004-06-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The negative transcriptional regulator NmrA discriminates between oxidized and reduced dinucleotides.
J.Biol.Chem., 278, 2003
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4UFC
 | | Crystal structure of the GH95 enzyme BACOVA_03438 | | Descriptor: | CACODYLATE ION, CALCIUM ION, GH95, ... | | Authors: | Rogowski, A, Briggs, J.A, Mortimer, J.C, Tryfona, T, Terrapon, N, Lowe, E.C, Basle, A, Morland, C, Day, A.M, Zheng, H, Rogers, T.E, Thompson, P, Hawkins, A.R, Yadav, M.P, Henrissat, B, Martens, E.C, Dupree, P, Gilbert, H.J, Bolam, D.N. | | Deposit date: | 2015-03-16 | | Release date: | 2015-07-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Glycan Complexity Dictates Microbial Resource Allocation in the Large Intestine.
Nat.Commun., 6, 2015
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6VUB
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6VUF
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6VUJ
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide) | | Descriptor: | Bromodomain-containing protein 4, N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide, NITRATE ION | | Authors: | Ilyichova, O.V, Scanlon, M.J, Thompson, P.E. | | Deposit date: | 2020-02-15 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
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6VUC
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2ZNM
 | | Oxidoreductase NmDsbA3 from Neisseria meningitidis | | Descriptor: | Thiol:disulfide interchange protein DsbA | | Authors: | Vivian, J.P, Scoullar, J, Robertson, A.L, Bottomley, S.P, Horne, J, Chin, Y, Velkov, T, Wielens, J, Thompson, P.E, Piek, S, Byres, E, Beddoe, T, Wilce, M.C.J, Kahler, C, Rossjohn, J, Scanlon, M.J. | | Deposit date: | 2008-04-30 | | Release date: | 2008-08-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and Biochemical Characterization of the Oxidoreductase NmDsbA3 from Neisseria meningitidis
J.Biol.Chem., 283, 2008
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1EBU
 | | HOMOSERINE DEHYDROGENASE COMPLEX WITH NAD ANALOGUE AND L-HOMOSERINE | | Descriptor: | 3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE, HOMOSERINE DEHYDROGENASE, L-HOMOSERINE, ... | | Authors: | DeLaBarre, B, Thompson, P.R, Wright, G.D, Berghuis, A.M. | | Deposit date: | 2000-01-24 | | Release date: | 2000-03-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures of homoserine dehydrogenase suggest a novel catalytic mechanism for oxidoreductases.
Nat.Struct.Biol., 7, 2000
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1EBF
 | | HOMOSERINE DEHYDROGENASE FROM S. CEREVISIAE COMPLEX WITH NAD+ | | Descriptor: | HOMOSERINE DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION | | Authors: | DeLaBarre, B, Thompson, P.R, Wright, G.D, Berghuis, A.M. | | Deposit date: | 2000-01-24 | | Release date: | 2000-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of homoserine dehydrogenase suggest a novel catalytic mechanism for oxidoreductases.
Nat.Struct.Biol., 7, 2000
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3B1U
 | | Crystal structure of human peptidylarginine deiminase 4 in complex with o-F-amidine | | Descriptor: | 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid, CALCIUM ION, Protein-arginine deiminase type-4, ... | | Authors: | Causey, C.P, Jones, J.E, Slack, J.L, Kamei, D, Jones Jr, L.E, Subramanian, V, Knuckley, B, Ebrahimi, P, Chumanevich, A.A, Luo, Y, Hashimoto, H, Shimizu, T, Sato, M, Hofseth, L.J, Thompson, P.R. | | Deposit date: | 2011-07-13 | | Release date: | 2011-10-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Development of N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-fluoro-1-iminoethyl)-l-ornithine Amide (o-F-amidine) and N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-chloro-1-iminoethyl)-l-ornithine Amide (o-Cl-amidine) As Second Generation Protein Arginine Deiminase (PAD) Inhibitors
J.Med.Chem., 54, 2011
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3B1T
 | | Crystal structure of human peptidylarginine deiminase 4 in complex with o-Cl-amidine | | Descriptor: | 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid, CALCIUM ION, Protein-arginine deiminase type-4, ... | | Authors: | Causey, C.P, Jones, J.E, Slack, J.L, Kamei, D, Jones Jr, L.E, Subramanian, V, Knuckley, B, Ebrahimi, P, Chumanevich, A.A, Luo, Y, Hashimoto, H, Shimizu, T, Sato, M, Hofseth, L.J, Thompson, P.R. | | Deposit date: | 2011-07-13 | | Release date: | 2011-10-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Development of N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-fluoro-1-iminoethyl)-l-ornithine Amide (o-F-amidine) and N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-chloro-1-iminoethyl)-l-ornithine Amide (o-Cl-amidine) As Second Generation Protein Arginine Deiminase (PAD) Inhibitors
J.Med.Chem., 54, 2011
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3HVM
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3DKS
 | | DsbA substrate complex | | Descriptor: | Thiol:disulfide interchange protein dsbA, siga peptide | | Authors: | Paxman, J.J, Borg, N.A, Horne, J, Rossjohn, J, Thompson, P.E, Piek, S, Kahler, C.M, Sakellaris, H, Scanlon, M.J. | | Deposit date: | 2008-06-25 | | Release date: | 2009-05-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structure of the bacterial oxidoreductase enzyme DsbA in complex with a peptide reveals a basis for substrate specificity in the catalytic cycle of DsbA enzymes
J.Biol.Chem., 284, 2009
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3Q8K
 | | Crystal Structure of Human Flap Endonuclease FEN1 (WT) in complex with product 5'-flap DNA, SM3+, and K+ | | Descriptor: | DNA (5'-D(*AP*CP*CP*GP*TP*CP*C)-3'), DNA (5'-D(*AP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*T)-3'), DNA (5'-D(P*TP*GP*AP*GP*GP*CP*AP*GP*AP*GP*T)-3'), ... | | Authors: | Tsutakawa, S.E, Classen, S, Chapados, B.R, Arvai, A, Finger, D.L, Guenther, G, Tomlinson, C.G, Thompson, P, Sarker, A.H, Shen, B, Cooper, P.K, Grasby, J.A, Tainer, J.A. | | Deposit date: | 2011-01-06 | | Release date: | 2011-04-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2001 Å) | | Cite: | Human Flap Endonuclease Structures, DNA Double-Base Flipping, and a Unified Understanding of the FEN1 Superfamily.
Cell(Cambridge,Mass.), 145, 2011
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3Q8M
 | | Crystal Structure of Human Flap Endonuclease FEN1 (D181A) in complex with substrate 5'-flap DNA and K+ | | Descriptor: | DNA (5'-D(*AP*CP*CP*GP*TP*CP*C)-3'), DNA (5'-D(*AP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*T)-3'), DNA (5'-D(*TP*TP*GP*AP*GP*GP*CP*AP*GP*AP*GP*T)-3'), ... | | Authors: | Tsutakawa, S.E, Classen, S, Chapados, B.R, Arvai, A, Finger, D.L, Guenther, G, Tomlinson, C.G, Thompson, P, Sarker, A.H, Shen, B, Cooper, P.K, Grasby, J.A, Tainer, J.A. | | Deposit date: | 2011-01-06 | | Release date: | 2011-04-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Human Flap Endonuclease Structures, DNA Double-Base Flipping, and a Unified Understanding of the FEN1 Superfamily.
Cell(Cambridge,Mass.), 145, 2011
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2PN4
 | | Crystal Structure of Hepatitis C Virus IRES Subdomain IIa | | Descriptor: | 5'-R(*CP*GP*GP*AP*GP*GP*AP*AP*CP*UP*AP*CP*UP*GP*UP*CP*UP*UP*CP*AP*CP*GP*CP*C)-3', 5'-R(*GP*CP*GP*(5BU)P*GP*UP*CP*GP*UP*GP*CP*AP*GP*CP*CP*(5BU)P*CP*CP*GP*G)-3', STRONTIUM ION | | Authors: | Zhao, Q, Han, Q, Kissinger, C.R, Thompson, P.A. | | Deposit date: | 2007-04-23 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structure of hepatitis C virus IRES subdomain IIa.
Acta Crystallogr.,Sect.D, 64, 2008
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