PDB: 226262 resultsInfo pagesStatus searchChemie searchBIRD

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6FBF	KlenTaq DNA polymerase processing a modified primer - bearing the modification upstream at the fourth primer nucleotide. Descriptor: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine, DNA (5'-D(*AP*AP*AP*CP*GP*CP*GP*GP*TP*GP*CP*TP*GP*GP*TP*C)-3'), DNA (5'-D(*GP*AP*CP*CP*AP*GP*CP*AP*(OH3)P*CP*GP*C)-3'), ... Authors: Kropp, H.M, Diederichs, K, Marx, A. Deposit date: 2017-12-19 Release date: 2018-09-26 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.001 Å) Cite: Snapshots of a modified nucleotide moving through the confines of a DNA polymerase. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6FCQ	The X-ray Structure of Lytic Transglycosylase Slt inactive mutant E503Q from Pseudomonas aeruginosa in complex with Bulgecin A Descriptor: BULGECIN A, GLYCEROL, Soluble lytic murein transglycosylase Authors: Batuecas, M.T, Dominguez-Gil, T, Hermoso, J.A. Deposit date: 2017-12-21 Release date: 2018-04-18 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (3.1 Å) Cite: Exolytic and endolytic turnover of peptidoglycan by lytic transglycosylase Slt ofPseudomonas aeruginosa. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6FBC	KlenTaq DNA polymerase processing a modified primer - bearing the modification at the 3'-terminus of the primer. Descriptor: 1,2-ETHANEDIOL, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine, DNA (5'-D(*AP*AP*AP*CP*GP*TP*GP*GP*CP*CP*GP*TP*GP*GP*TP*C)-3'), ... Authors: Kropp, H.M, Diederichs, K, Marx, A. Deposit date: 2017-12-19 Release date: 2018-09-26 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.54 Å) Cite: Snapshots of a modified nucleotide moving through the confines of a DNA polymerase. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
4ZEK	PBP AccA from A. tumefaciens C58 in complex with L-arabinose-2-isopropylphosphate Descriptor: 1,2-ETHANEDIOL, 2-O-[(R)-hydroxy(propan-2-yloxy)phosphoryl]-alpha-L-arabinopyranose, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... Authors: El Sahili, A, Morera, S. Deposit date: 2015-04-20 Release date: 2015-08-19 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.09 Å) Cite: A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens. Plos Pathog., 11, 2015
4YAK	Ca. Korarchaeum cryptofilum dinucleotide forming Acetyl-coenzyme A synthetase 1 in complex with coenzyme A, acetyl-coenzyme A and with phosphorylated phosphohistidine segment (site I orientation) Descriptor: ACETYL COENZYME *A, COENZYME A, alpha subunit of Acyl-CoA synthetase (NDP forming), ... Authors: Weisse, R.H.-J, Scheidig, A.J. Deposit date: 2015-02-17 Release date: 2016-01-27 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.464 Å) Cite: Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer. Proc.Natl.Acad.Sci.USA, 113, 2016
5TK7	Structure of the HD-domain phosphohydrolase OxsA with Oxetanocin-A triphosphate bound Descriptor: MAGNESIUM ION, OxsA protein, [[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate Authors: Bridwell-Rabb, J, Drennan, C.L. Deposit date: 2016-10-06 Release date: 2016-11-16 Last modified: 2019-12-25 Method: X-RAY DIFFRACTION (1.904 Å) Cite: An HD domain phosphohydrolase active site tailored for oxetanocin-A biosynthesis. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
6FBH	KlenTaq DNA polymerase processing a modified primer - bearing the modification upstream at the sixth primer nucleotide. Descriptor: 1,2-ETHANEDIOL, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine, DNA (5'-D(*AP*AP*AP*CP*GP*TP*CP*CP*GP*GP*TP*GP*GP*GP*TP*C)-3'), ... Authors: Kropp, H.M, Diederichs, K, Marx, A. Deposit date: 2017-12-19 Release date: 2018-09-26 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Snapshots of a modified nucleotide moving through the confines of a DNA polymerase. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5K9Q	Crystal structure of multidonor HV1-18-class broadly neutralizing Influenza A antibody 16.a.26 in complex with A/Hong Kong/1-4-MA21-1/1968 (H3N2) Hemagglutinin Descriptor: 16.a.26 Heavy chain, 16.a.26 Light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... Authors: Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D. Deposit date: 2016-06-01 Release date: 2016-11-30 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (2.503 Å) Cite: Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses. Cell(Cambridge,Mass.), 166, 2016
4ZED	PBP AccA from A. tumefaciens C58 in complex with agrocinopine-3'-O-benzoate Descriptor: 1,2-ETHANEDIOL, ABC transporter, substrate binding protein (Agrocinopines A and B), ... Authors: El Sahili, A, Morera, S. Deposit date: 2015-04-20 Release date: 2015-08-19 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.75 Å) Cite: A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens. Plos Pathog., 11, 2015
2VSS	Wild-type Hydroxycinnamoyl-CoA hydratase lyase in complex with acetyl- CoA and vanillin Descriptor: 4-hydroxy-3-methoxybenzaldehyde, ACETYL COENZYME *A, P-HYDROXYCINNAMOYL COA HYDRATASE/LYASE Authors: Bennett, J.P, Bertin, L.M, Brzozowski, A.M, Walton, N.J, Grogan, G. Deposit date: 2008-04-29 Release date: 2008-05-27 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (2.22 Å) Cite: A Ternary Complex of Hydroxycinnamoyl-Coa Hydratase-Lyase (Hchl) with Acetyl-Coa and Vanillin Gives Insights Into Substrate Specificity and Mechanism. Biochem.J., 414, 2008
6FBD	KlenTaq DNA polymerase processing a modified primer - bearing the modification upstream at the second primer nucleotide. Descriptor: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine, DNA (5'-D(*GP*AP*CP*CP*AP*CP*GP*GP*CP*AP*(OH3)P*C)-3'), DNA (5'-D(P*AP*AP*AP*CP*GP*GP*TP*GP*CP*CP*GP*TP*GP*GP*TP*C)-3'), ... Authors: Kropp, H.M, Diederichs, K, Marx, A. Deposit date: 2017-12-19 Release date: 2018-09-26 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.099 Å) Cite: Snapshots of a modified nucleotide moving through the confines of a DNA polymerase. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
4ZEI	PBP AccA from A. tumefaciens C58 in complex with L-arabinose-2-phosphate Descriptor: 1,2-ETHANEDIOL, 2-O-phosphono-alpha-L-arabinopyranose, ABC transporter, ... Authors: El Sahili, A, Morera, S. Deposit date: 2015-04-20 Release date: 2015-08-19 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.3 Å) Cite: A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens. Plos Pathog., 11, 2015
5VB2	Crystal structure of the NavAb voltage-gated sodium channel in a closed conformation Descriptor: 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CHLORIDE ION, ... Authors: Lenaeus, M.J, Catterall, W.A. Deposit date: 2017-03-28 Release date: 2017-04-05 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (3.2 Å) Cite: Structures of closed and open states of a voltage-gated sodium channel. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5HBR	Ca. Korarchaeum cryptofilum dinucleotide forming Acetyl-coenzyme A synthetase 1 in complex with phosphate and coenzyme A Descriptor: COENZYME A, MAGNESIUM ION, PHOSPHATE ION, ... Authors: Weisse, R.H.-J, Scheidig, A.J. Deposit date: 2016-01-02 Release date: 2016-01-27 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.995 Å) Cite: Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer. Proc.Natl.Acad.Sci.USA, 113, 2016
6FQS	3.11A complex of S.Aureus gyrase with imidazopyrazinone T3 and DNA Descriptor: 5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one, DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*TP*T)-3'), DNA gyrase subunit A, ... Authors: Bax, B.D, Germe, T, Basque, E, Maxwell, A. Deposit date: 2018-02-14 Release date: 2018-04-04 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (3.11 Å) Cite: A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance. Nucleic Acids Res., 46, 2018
6GIW	Water-soluble Chlorophyll Protein (WSCP) from Lepidium virginicum (Mutation L91P) with Chlorophyll-a Descriptor: CHLOROPHYLL A, Water-soluble chlorophyll protein Authors: Palm, D.M, Agostini, A, Averesch, V, Girr, P, Werwie, M, Takahashi, S, Satoh, H, Jaenicke, E, Paulsen, H. Deposit date: 2018-05-15 Release date: 2018-10-17 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Chlorophyll a/b binding-specificity in water-soluble chlorophyll protein. Nat Plants, 4, 2018
4OT6	Crystal structure of BTK kinase domain complexed with 4-Methanesulfonyl-N-(3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide Descriptor: 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide, Tyrosine-protein kinase BTK Authors: Kuglstatter, A, Wong, A. Deposit date: 2014-02-13 Release date: 2014-05-14 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis. J.Med.Chem., 58, 2015
4OT5	Crystal structure of BTK kinase domain complexed with 4-tert-Butyl-N-(3-{8-[4-(4-methyl-piperazine-1-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide Descriptor: 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK Authors: Kuglstatter, A, Wong, A. Deposit date: 2014-02-13 Release date: 2014-05-14 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis. J.Med.Chem., 58, 2015
6GJM	Cyclophilin A complexed with tri-vector ligand 4. Descriptor: Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate Authors: Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. Deposit date: 2018-05-16 Release date: 2018-11-07 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.354 Å) Cite: A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
2VOT	Structural and biochemical evidence for a boat-like transition state in beta-mannosidases Descriptor: (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium, 1,2-ETHANEDIOL, BETA-MANNOSIDASE, ... Authors: Tailford, L.N, Offen, W.A, Smith, N, Dumon, C, Moreland, C, Gratien, J, Heck, M.-P, Stick, R.V, Bleriot, Y, Vasella, A, Gilbert, H.J, Davies, G.J. Deposit date: 2008-02-20 Release date: 2008-04-01 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases. Nat.Chem.Biol., 4, 2008
6GJR	Cyclophilin A complexed with tri-vector ligand 9. Descriptor: Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate Authors: Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. Deposit date: 2018-05-16 Release date: 2018-11-07 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.69 Å) Cite: A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
6GJY	Cyclophilin A complexed with tri-vector ligand 5. Descriptor: Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate Authors: Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. Deposit date: 2018-05-17 Release date: 2018-11-07 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.29 Å) Cite: A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
6GJP	Cyclophilin A complexed with tri-vector ligand 7. Descriptor: Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate Authors: Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. Deposit date: 2018-05-16 Release date: 2018-11-07 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.94 Å) Cite: A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
6GJL	Cyclophilin A complexed with tri-vector ligand 10. Descriptor: Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate Authors: Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. Deposit date: 2018-05-16 Release date: 2018-11-07 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.16 Å) Cite: A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
5FI4	Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model Descriptor: GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... Authors: Elling, R.A, Knapp, M.S, Han, W, Daniel, L.M, Xy, Y, Burger, M.T, Ni, Z, Smith, A, Lan, J, Williams, T, Verhagen, J, Huh, K, Merritt, H, Chan, J, Kaufman, S, Voliva, C.F, Pecchi, S. Deposit date: 2015-12-22 Release date: 2016-02-03 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model. Bioorg.Med.Chem.Lett., 26, 2016

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