8DFB
 
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6ZBW
 | | Structure of the D125N mutant of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol trisaccharide inhibitor | | Descriptor: | (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, Alpha-1,6-mannanase, ... | | Authors: | Davies, G.J, Offen, W.A. | | Deposit date: | 2020-06-09 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases.
Chemistry, 27, 2021
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5ZET
 | | M. smegmatis P/P state 50S ribosomal subunit | | Descriptor: | 23S rRNA, 50S ribosomal protein L10, 50S ribosomal protein L11, ... | | Authors: | Mishra, S, Ahmed, T, Tyagi, A, Shi, J, Bhushan, S. | | Deposit date: | 2018-02-28 | | Release date: | 2018-09-26 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structures of Mycobacterium smegmatis 70S ribosomes in complex with HPF, tmRNA, and P-tRNA.
Sci Rep, 8, 2018
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4U8P
 | | Structure of Aspergillus fumigatus UDP-Galactopyranose mutase mutant Y317A complexed with UDP | | Descriptor: | 1,2-ETHANEDIOL, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, SULFATE ION, ... | | Authors: | Qureshi, I.A, Chaudhary, R, Tanner, J.J. | | Deposit date: | 2014-08-03 | | Release date: | 2014-12-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Contributions of Unique Active Site Residues of Eukaryotic UDP-Galactopyranose Mutases to Substrate Recognition and Active Site Dynamics.
Biochemistry, 53, 2014
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8CU7
 | | Crystal structure of A2AAR-StaR2-bRIL in complex with a novel A2a antagonist, LJ-4517 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol, Adenosine receptor A2a,Soluble cytochrome b562, ... | | Authors: | Shiriaeva, A, Park, D.-J, Kim, G, Lee, Y, Hou, X, Jarhad, D.B, Kim, G, Yu, J, Hyun, Y.E, Kim, W, Gao, Z.-G, Jacobson, K.A, Han, G.W, Stevens, R.C, Jeong, L.S, Choi, S, Cherezov, V. | | Deposit date: | 2022-05-16 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | GPCR Agonist-to-Antagonist Conversion: Enabling the Design of Nucleoside Functional Switches for the A 2A Adenosine Receptor.
J.Med.Chem., 65, 2022
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4U9G
 | | Crystal structure of an H-NOX protein from S. oneidensis in the Fe(II)CO ligation state, Q154A/Q155A/K156A mutant | | Descriptor: | CARBON MONOXIDE, NO-binding heme-dependent sensor protein, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Herzik Jr, M.A, Jonnalagadda, R, Kuriyan, J, Marletta, M.A. | | Deposit date: | 2014-08-06 | | Release date: | 2014-10-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural insights into the role of iron-histidine bond cleavage in nitric oxide-induced activation of H-NOX gas sensor proteins.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6OXR
 | | HIV-1 Protease NL4-3 WT in Complex with LR-82 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.035 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXU
 | | HIV-1 Protease NL4-3 WT in Complex with LR-99 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.861 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OY2
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-25 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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5O8F
 | | Structure of a chimaeric beta3-alpha5 GABAA receptor in complex with nanobody Nb25 and pregnanolone | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Gamma-aminobutyric acid receptor subunit beta-3,Gamma-aminobutyric acid receptor subunit alpha-5,Gamma-aminobutyric acid receptor subunit alpha-5, Nanobody Nb25, ... | | Authors: | Miller, P.S, Scott, S, Masiulis, S, De Colibus, L, Pardon, E, Steyaert, J, Aricescu, A.R. | | Deposit date: | 2017-06-13 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis for GABAA receptor potentiation by neurosteroids.
Nat. Struct. Mol. Biol., 24, 2017
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4Y7L
 | | T6SS protein TssM C-terminal domain (869-1107) from EAEC | | Descriptor: | GLYCEROL, Type VI secretion protein IcmF, ZINC ION | | Authors: | Nguyen, V.S, Spinelli, S, Durand, E, Roussel, A, Cambillau, C. | | Deposit date: | 2015-02-15 | | Release date: | 2015-08-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Biogenesis and structure of a type VI secretion membrane core complex.
Nature, 523, 2015
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4U2S
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8GHY
 | | Crystal Structure of the E154D mutant CelD Cellulase from the Anaerobic Fungus Piromyces finnis in the complex with cellotriose. | | Descriptor: | Cellulase CelD, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Dementieve, A, Kim, Y, Jedrzejczak, R, Michalska, K, Joachimiak, A. | | Deposit date: | 2023-03-13 | | Release date: | 2023-05-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and enzymatic characterization of CelD endoglucanase from the anaerobic fungus Piromyces finnis.
Appl.Microbiol.Biotechnol., 107, 2023
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8DEL
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4U9K
 | | Crystal structure of an H-NOX protein from S. oneidensis in the Mn(II)NO ligation state, Q154A/Q155A/K156A mutant | | Descriptor: | MANGANESE PROTOPORPHYRIN IX, NITRIC OXIDE, NO-binding heme-dependent sensor protein, ... | | Authors: | Herzik Jr, M.A, Jonnalagadda, R, Kuriyan, J, Marletta, M.A. | | Deposit date: | 2014-08-06 | | Release date: | 2014-10-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural insights into the role of iron-histidine bond cleavage in nitric oxide-induced activation of H-NOX gas sensor proteins.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6ZK7
 | | Crystal Structure of human PYROXD1/FAD complex | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Pyridine nucleotide-disulfide oxidoreductase domain-containing protein 1 | | Authors: | Meinhart, A, Asanovic, I, Martinez, J, Clausen, T. | | Deposit date: | 2020-06-30 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The oxidoreductase PYROXD1 uses NAD(P) + as an antioxidant to sustain tRNA ligase activity in pre-tRNA splicing and unfolded protein response.
Mol.Cell, 81, 2021
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8DF7
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4YB0
 | | 3',3'-cGAMP riboswitch bound with c-di-GMP | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ren, A.M, Patel, D.J, Rajashankar, R.K. | | Deposit date: | 2015-02-18 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.121 Å) | | Cite: | Structural Basis for Molecular Discrimination by a 3',3'-cGAMP Sensing Riboswitch.
Cell Rep, 11, 2015
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8G21
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7NWK
 | | Crystal structure of CDK9-Cyclin T1 bound by compound 6 | | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9, N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide | | Authors: | Collie, G.W, Ferguson, A.D. | | Deposit date: | 2021-03-16 | | Release date: | 2021-10-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Discovery of a Series of 7-Azaindoles as Potent and Highly Selective CDK9 Inhibitors for Transient Target Engagement.
J.Med.Chem., 64, 2021
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8D7F
 | | FlvF from Aspergillus flavus in complex with Bis-Tris | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Terpene cyclase flvF | | Authors: | Tararina, M.A, Christianson, D.W. | | Deposit date: | 2022-06-07 | | Release date: | 2022-09-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structure of the Repurposed Fungal Terpene Cyclase FlvF Implicated in the C-N Bond-Forming Reaction of Flavunoidine Biosynthesis.
Biochemistry, 61, 2022
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4UB7
 | | High-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26) showing an extreme distortion of the ATP-binding loop combined with a pi-halogen bond | | Descriptor: | 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid, CHLORIDE ION, Casein kinase II subunit alpha | | Authors: | Niefind, K, Bischoff, N, Guerra, B, Golub, A, Issinger, O.-G. | | Deposit date: | 2014-08-12 | | Release date: | 2015-07-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Note of Caution on the Role of Halogen Bonds for Protein Kinase/Inhibitor Recognition Suggested by High- And Low-Salt CK2 alpha Complex Structures.
Acs Chem.Biol., 10, 2015
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5NY5
 | | The apo structure of 3,4-dihydroxybenzoic acid decarboxylases from Enterobacter cloacae | | Descriptor: | 3,4-dihydroxybenzoate decarboxylase, GLYCEROL | | Authors: | Dordic, A, Gruber, K, Payer, S, Glueck, S, Pavkov-Keller, T, Marshall, S, Leys, D. | | Deposit date: | 2017-05-11 | | Release date: | 2017-09-13 | | Last modified: | 2020-11-18 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Regioselective para-Carboxylation of Catechols with a Prenylated Flavin Dependent Decarboxylase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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7NIY
 | | E. coli NfsA with FMN | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Day, M.D, Jarrom, D, Hyde, E.I, White, S.A. | | Deposit date: | 2021-02-14 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | The structures of E. coli NfsA bound to the antibiotic nitrofurantoin; to 1,4-benzoquinone and to FMN.
Biochem.J., 478, 2021
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6YVI
 | | EED in complex with a cyano-benzofuran | | Descriptor: | 5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile, CALCIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | | Authors: | Read, J.A. | | Deposit date: | 2020-04-28 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase.
Bioorg.Med.Chem.Lett., 39, 2021
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