4P8E
 
 | | Structure of ribB complexed with substrate (Ru5P) and metal ions | | Descriptor: | 1,2-ETHANEDIOL, 3,4-dihydroxy-2-butanone 4-phosphate synthase, RIBULOSE-5-PHOSPHATE, ... | | Authors: | Islam, Z, Kumar, A, Singh, S, Salmon, L, Karthikeyan, S. | | Deposit date: | 2014-03-31 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structural Basis for Competitive Inhibition of 3,4-Dihydroxy-2-butanone-4-phosphate Synthase from Vibrio cholerae.
J.Biol.Chem., 290, 2015
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6ADI
 | | Crystal Structures of IDH2 R140Q in complex with AG-881 | | Descriptor: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, Isocitrate dehydrogenase [NADP], mitochondrial, ... | | Authors: | Ma, R, Yun, C.H. | | Deposit date: | 2018-08-01 | | Release date: | 2018-09-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.969 Å) | | Cite: | Crystal structures of pan-IDH inhibitor AG-881 in complex with mutant human IDH1 and IDH2
Biochem. Biophys. Res. Commun., 503, 2018
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4KZ8
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 20 (1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione) | | Descriptor: | 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.282 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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3GCE
 | | Ferredoxin of carbazole 1,9a-dioxygenase from Nocardioides aromaticivorans IC177 | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, Ferredoxin component of carbazole 1,9a-dioxygenase | | Authors: | Inoue, K, Nojiri, H. | | Deposit date: | 2009-02-22 | | Release date: | 2009-09-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Specific Interactions between the ferredoxin and terminal oxygenase components of a class IIB Rieske nonheme iron oxygenase, carbazole 1,9a-dioxygenase.
J.Mol.Biol., 392, 2009
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6AL0
 | | The NZ-1 Fab complexed with the PDZ tandem fragment of A. aeolicus S2P homolog with the PA12 tag inserted between the residues 263 and 267 | | Descriptor: | Heavy chain of antigen binding fragment, Fab of NZ-1, Light chain of antigen binding fragment, ... | | Authors: | Tamura, R, Oi, R, Kaneko, M.K, Kato, Y, Nogi, T. | | Deposit date: | 2018-09-05 | | Release date: | 2019-02-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Application of the NZ-1 Fab as a crystallization chaperone for PA tag-inserted target proteins.
Protein Sci., 28, 2019
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7XO6
 | | SARS-CoV-2 Omicron BA.1 Variant RBD with mouse ACE2 Bound | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | | Authors: | Xu, Y, Wu, C, Liu, H, Yin, W, Xu, H.E. | | Deposit date: | 2022-05-01 | | Release date: | 2022-06-15 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structural and biochemical mechanism for increased infectivity and immune evasion of Omicron BA.2 variant compared to BA.1 and their possible mouse origins.
Cell Res., 32, 2022
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3GHE
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1SAR
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4LM3
 | | Crystal structure of PDE10A2 with fragment ZT464 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone, NICKEL (II) ION, ... | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-07-09 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
J Biomol Screen, 19, 2014
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6T37
 | | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, Glucose-1-phosphate thymidylyltransferase, ... | | Authors: | Alphey, M.S, Xiao, G, Westwood, J.N. | | Deposit date: | 2019-10-10 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.079 Å) | | Cite: | Next generation Glucose-1-phosphate thymidylyltransferase (RmlA) inhibitors: An extended SAR study to direct future design.
Bioorg.Med.Chem., 50, 2021
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2RLG
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5J4X
 | | Structure of tetrameric jacalin complexed with Gal beta-(1,3) Gal-beta-OMe | | Descriptor: | 1,2-ETHANEDIOL, Agglutinin alpha chain, Agglutinin beta-3 chain, ... | | Authors: | Abhinav, K.V, Sharma, K, Surolia, A, Vijayan, M. | | Deposit date: | 2016-04-01 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Distortion of the ligand molecule as a strategy for modulating binding affinity: Further studies involving complexes of jacalin with beta-substituted disaccharides.
IUBMB Life, 69, 2017
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1GTC
 | | HUMAN IMMUNODEFICIENCY VIRUS-1 OKAZAKI FRAGMENT, DNA-RNA CHIMERA, NMR, 11 STRUCTURES | | Descriptor: | DNA (5'-D(*GP*CP*AP*GP*TP*GP*GP*C)-3'), DNA/RNA (5'-R(*GP*CP*CP*A)-D(P*CP*TP*GP*C)-3') | | Authors: | Fedoroff, O.Y, Salazar, M, Reid, B.R. | | Deposit date: | 1996-06-13 | | Release date: | 1996-12-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structural variation among retroviral primer-DNA junctions: solution structure of the HIV-1 (-)-strand Okazaki fragment r(gcca)d(CTGC).d(GCAGTGGC).
Biochemistry, 35, 1996
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5XBZ
 | | Crystal structure of GH family 81 beta-1,3-glucanase from Rhizomucr miehei complexed with laminaripentaose | | Descriptor: | Endo-beta-1,3-glucanase, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose, ... | | Authors: | Yang, S, Qin, Z, Zhou, P, Yan, Q, Jiang, Z. | | Deposit date: | 2017-03-21 | | Release date: | 2018-03-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Catalytic mechanism of glycoside hydrolase family 81 beta-1,3-glucanase
To Be Published
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4LH4
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4YH4
 | | Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d) | | Descriptor: | 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL, ... | | Authors: | Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2015-02-26 | | Release date: | 2016-01-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Bioorg.Med.Chem.Lett., 25, 2015
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4CUA
 | | Unravelling the multiple functions of the architecturally intricate Streptococcus pneumoniae beta-galactosidase, BgaA | | Descriptor: | 1,2-ETHANEDIOL, BETA-GALACTOSIDASE, CALCIUM ION | | Authors: | Singh, A.K, Pluvinage, B, Higgins, M.A, Dalia, A.B, Flynn, M, Lloyd, A.R, Weiser, J.N, Stubbs, K.A, Boraston, A.B, King, S.J. | | Deposit date: | 2014-03-17 | | Release date: | 2014-08-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Unravelling the Multiple Functions of the Architecturally Intricate Streptococcus Pneumoniae Beta-Galactosidase, BgaA.
Plos Pathog., 10, 2014
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7XHG
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5U8U
 | | Dihydrolipoamide dehydrogenase (LpdG) from Pseudomonas aeruginosa | | Descriptor: | DIMETHYL SULFOXIDE, Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Glasser, N.R, Wang, B.X, Hoy, J.A, Newman, D.K. | | Deposit date: | 2016-12-15 | | Release date: | 2017-02-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The Pyruvate and alpha-Ketoglutarate Dehydrogenase Complexes of Pseudomonas aeruginosa Catalyze Pyocyanin and Phenazine-1-carboxylic Acid Reduction via the Subunit Dihydrolipoamide Dehydrogenase.
J. Biol. Chem., 292, 2017
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6AXT
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2RPQ
 | | Solution Structure of a SUMO-interacting motif of MBD1-containing chromatin-associated factor 1 bound to SUMO-3 | | Descriptor: | Activating transcription factor 7-interacting protein 1, Small ubiquitin-related modifier 2 | | Authors: | Sekiyama, N, Ikegami, T, Yamane, T, Ikeguchi, M, Uchimura, Y, Baba, D, Ariyoshi, M, Tochio, H, Saitoh, H, Shirakawa, M. | | Deposit date: | 2008-07-07 | | Release date: | 2008-10-07 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structure of the small ubiquitin-like modifier (SUMO)-interacting motif of MBD1-containing chromatin-associated factor 1 bound to SUMO-3
J.Biol.Chem., 283, 2008
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1U91
 | | Crystal structure of the HIV-1 Cross Neutralizing Monoclonal Antibody 2F5 in complex with gp41 Peptide Analog ENDKW-[Dap]-S (cyclic) | | Descriptor: | ANTIBODY 2F5 (HEAVY CHAIN), ANTIBODY 2F5 (LIGHT CHAIN), GP41 PEPTIDE ANALOG | | Authors: | Bryson, S, Julien, J.-P, Hynes, R.C, Pai, E.F. | | Deposit date: | 2004-08-09 | | Release date: | 2004-10-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Crystallographic definition of the epitope promiscuity of the broadly neutralizing anti-human immunodeficiency virus type 1 antibody 2F5: vaccine design implications
J.Virol., 83, 2009
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7BU7
 | | Structure of human beta1 adrenergic receptor bound to BI-167107 and nanobody 6B9 | | Descriptor: | (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, ... | | Authors: | Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X. | | Deposit date: | 2020-04-04 | | Release date: | 2020-12-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Cell Res., 31, 2021
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4MCD
 | | hinTrmD in complex with 5-PHENYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE | | Descriptor: | 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Lahiri, S. | | Deposit date: | 2013-08-21 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Selective Inhibitors of Bacterial t-RNA-(N(1)G37) Methyltransferase (TrmD) That Demonstrate Novel Ordering of the Lid Domain.
J.Med.Chem., 56, 2013
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3U17
 | | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzoyl)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | | Authors: | Gulick, A.M, Drake, E.J, Aldrich, C.C, Neres, J. | | Deposit date: | 2011-09-29 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii.
J.Med.Chem., 56, 2013
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