5D0J
 
 | | Grb7 SH2 with inhibitor peptide | | Descriptor: | G7-TEdFP peptide, Growth factor receptor-bound protein 7, PHOSPHATE ION | | Authors: | Gunzburg, M.J, Watson, G.M, Wilce, J.A, Wilce, M.C.J. | | Deposit date: | 2015-08-03 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Unexpected involvement of staple leads to redesign of selective bicyclic peptide inhibitor of Grb7.
Sci Rep, 6, 2016
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3E7G
 | | Structure of human INOSOX with inhibitor AR-C95791 | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE, Nitric oxide synthase, ... | | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stueh, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2008-08-18 | | Release date: | 2008-10-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Nat.Chem.Biol., 4, 2008
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3EN4
 | | Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP121, a multitargeted kinase inhibitor | | Descriptor: | 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Blair, J.A, Apsel, B, Knight, Z.A, Shokat, K.M. | | Deposit date: | 2008-09-25 | | Release date: | 2008-10-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases.
Nat.Chem.Biol., 4, 2008
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3ESU
 | | Crystal structure of anthrax-neutralizing single-chain antibody 14b7 | | Descriptor: | Antibody 14b7* light chain and antibody 14b7* heavy chain linked with a synthetic (GGGGS)4 linker | | Authors: | Monzingo, A.F, Maynard, J.A, Iverson, B.L, Georgiou, G, Robertus, J.D. | | Deposit date: | 2008-10-06 | | Release date: | 2009-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of the engineered neutralizing antibody m18 complexed to domain 4 of the anthrax protective antigen.
J.Mol.Biol., 387, 2009
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3ETI
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3EVJ
 | | Intermediate structure of antithrombin bound to the natural pentasaccharide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside, ... | | Authors: | Huntington, J.A, Belzar, K.J. | | Deposit date: | 2008-10-13 | | Release date: | 2008-10-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The critical role of hinge-region expulsion in the induced-fit heparin binding mechanism of antithrombin.
J. Mol. Biol., 386, 2009
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3ET6
 | | The crystal structure of the catalytic domain of a eukaryotic guanylate cyclase | | Descriptor: | PHOSPHATE ION, Soluble guanylyl cyclase beta | | Authors: | Winger, J.A, Derbyshire, E.R, Lamers, M.H, Marletta, M.A, Kuriyan, J. | | Deposit date: | 2008-10-07 | | Release date: | 2008-10-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | The crystal structure of the catalytic domain of a eukaryotic guanylate cyclase.
Bmc Struct.Biol., 8, 2008
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3ES8
 | | Crystal structure of divergent enolase from Oceanobacillus Iheyensis complexed with Mg and L-malate. | | Descriptor: | (2S)-2-hydroxybutanedioic acid, MAGNESIUM ION, Muconate cycloisomerase | | Authors: | Fedorov, A.A, Fedorov, E.V, Sauder, J.M, Burley, S.K, Gerlt, J.A, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-10-04 | | Release date: | 2008-10-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Computation-facilitated assignment of the function in the enolase superfamily: a regiochemically distinct galactarate dehydratase from Oceanobacillus iheyensis .
Biochemistry, 48, 2009
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3ES7
 | | Crystal structure of divergent enolase from Oceanobacillus Iheyensis complexed with Mg and L-malate. | | Descriptor: | (2S)-2-hydroxybutanedioic acid, MAGNESIUM ION, Muconate cycloisomerase | | Authors: | Fedorov, A.A, Fedorov, E.V, Sauder, J.M, Burley, S.K, Gerlt, J.A, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-10-04 | | Release date: | 2008-10-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Computation-facilitated assignment of the function in the enolase superfamily: a regiochemically distinct galactarate dehydratase from Oceanobacillus iheyensis .
Biochemistry, 48, 2009
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3EY0
 | | A new form of DNA-drug interaction in the minor groove of a coiled coil | | Descriptor: | 1,5-BIS(4-AMIDINOPHENOXY)PENTANE, 5'-D(*DAP*DTP*DAP*DTP*DAP*DTP*DAP*DTP*DAP*DT)-3', MAGNESIUM ION | | Authors: | Pous, J, Moreno, T, Subirana, J.A, Campos, J.L. | | Deposit date: | 2008-10-17 | | Release date: | 2009-10-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Coiled-coil conformation of a pentamidine-DNA complex
Acta Crystallogr.,Sect.D, 66, 2010
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4ICC
 | | Crystal structure of human AKR1B10 complexed with NADP+ and JF0064 | | Descriptor: | 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A. | | Deposit date: | 2012-12-10 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design.
Acta Crystallogr.,Sect.D, 70, 2014
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4ID0
 | | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione sulfinic acid (gso2h) and acetate | | Descriptor: | ACETATE ION, GLYCEROL, Glutathione S-transferase-like protein YibF, ... | | Authors: | Vetting, M.W, Sauder, J.M, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Burley, S.K, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-12-11 | | Release date: | 2012-12-26 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione sulfinic acid (gso2h) and acetate
To be Published
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4IEL
 | | Crystal structure of a glutathione s-transferase family protein from burkholderia ambifaria, target efi-507141, with bound glutathione | | Descriptor: | GLUTATHIONE, Glutathione S-transferase, N-terminal domain protein, ... | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Armstrong, R.N, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-12-13 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of a glutathione s-transferase family protein from burkholderia ambifaria, target efi-507141, with bound glutathione
To be Published
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4IBP
 | | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione | | Descriptor: | GLUTATHIONE, Glutathione S-transferase-like protein YibF, SULFATE ION | | Authors: | Vetting, M.W, Sauder, J.M, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Burley, S.K, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-12-09 | | Release date: | 2012-12-26 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target IFI-900011, with bound glutathione
To be Published
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4IEM
 | | Human apurinic/apyrimidinic endonuclease (APE1) with product DNA and Mg2+ | | Descriptor: | DNA (5'-D(*CP*GP*AP*TP*CP*GP*GP*TP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*AP*C)-3'), DNA (5'-D(P*(3DR)P*GP*AP*TP*CP*G)-3'), ... | | Authors: | Tsutakawa, S.E, Mol, C.D, Arvai, A.S, Tainer, J.A. | | Deposit date: | 2012-12-13 | | Release date: | 2013-01-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3936 Å) | | Cite: | Conserved Structural Chemistry for Incision Activity in Structurally Non-homologous Apurinic/Apyrimidinic Endonuclease APE1 and Endonuclease IV DNA Repair Enzymes.
J.Biol.Chem., 288, 2013
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4IGJ
 | | Crystal structure of Maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, target EFI-507175 | | Descriptor: | Maleylacetoacetate isomerase, SULFATE ION | | Authors: | Kim, J, 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, Armstrong, R.N, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2012-12-17 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal structure of Maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, target EFI-507175
To be Published
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4IHC
 | | Crystal structure of probable mannonate dehydratase Dd703_0947 (target EFI-502222) from Dickeya dadantii Ech703 | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Al Obaidi, N.F, Stead, M, Love, J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-12-18 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of mannonate dehydratase Dd703_0947 from Dickeya dadantii Ech703
To be Published
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4IM7
 | | Crystal structure of fructuronate reductase (ydfI) from E. coli CFT073 (EFI TARGET EFI-506389) complexed with NADH and D-mannonate | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, D-MANNONIC ACID, Hypothetical oxidoreductase ydfI, ... | | Authors: | Lukk, T, Wichelecki, D, Imker, H.J, Gerlt, J.A, Nair, S.K. | | Deposit date: | 2013-01-02 | | Release date: | 2013-01-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of fructuronate reductase (ydfI) from E. coli CFT073 (EFI TARGET EFI-506389) complexed with NADH and D-mannonate
To be Published
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4IBO
 | | Crystal structure of a putative gluconate dehydrogenase from agrobacterium tumefaciens (target EFI-506446) | | Descriptor: | CHLORIDE ION, Gluconate dehydrogenase, MAGNESIUM ION | | Authors: | Vetting, M.W, Bouvier, J.T, Groninger-Poe, F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-12-09 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of a putative gluconate dehydrogenase from agrobacterium tumefaciens (target EFI-506446)
To be Published
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4IL2
 | | Crystal structure of D-mannonate dehydratase (rspA) from E. coli CFT073 (EFI TARGET EFI-501585) | | Descriptor: | MAGNESIUM ION, Starvation sensing protein rspA | | Authors: | Lukk, T, Wichelecki, D, Imker, H.J, Gerlt, J.A, Nair, S.K. | | Deposit date: | 2012-12-28 | | Release date: | 2013-02-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Mannonate degradation pathway in E. coli CFT073
To be Published
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4INF
 | | Crystal structure of amidohydrolase saro_0799 (target efi-505250) from novosphingobium aromaticivorans dsm 12444 with bound calcium | | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Raushel, F.M, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-01-04 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal structure of amidohydrolase sarp_0799 (target efi-505250) from novosphingobium aromaticivorans
To be Published
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4IKH
 | | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens pf-5, target efi-900003, with two glutathione bound | | Descriptor: | CHLORIDE ION, GLUTATHIONE, Glutathione S-transferase | | Authors: | Vetting, M.W, Sauder, J.M, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Burley, S.K, Armstrong, R.N, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-12-26 | | Release date: | 2013-01-16 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens pf-5, target efi-900003, with two glutathione bound
To be Published
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4IDG
 | | Crystal structure of a short-chain dehydrogenase/reductase superfamily protein from agrobacterium tumefaciens (TARGET EFI-506441) with bound NAD, monoclinic form 2 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Vetting, M.W, Groninger-Poe, F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-12-12 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of a short-chain dehydrogenase/reductase superfamily protein from agrobacterium tumefaciens (TARGET EFI-506441) with bound NAD, monoclinic form 2
To be Published
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4II7
 | | Archaellum Assembly ATPase FlaI | | Descriptor: | FlaI ATPase | | Authors: | Reindl, S, Williams, G.J, Tainer, J.A. | | Deposit date: | 2012-12-20 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.59 Å) | | Cite: | Insights into FlaI Functions in Archaeal Motor Assembly and Motility from Structures, Conformations, and Genetics.
Mol.Cell, 49, 2013
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4IGS
 | | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0064 | | Descriptor: | 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A. | | Deposit date: | 2012-12-18 | | Release date: | 2014-03-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design.
Acta Crystallogr.,Sect.D, 70, 2014
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