6BL3
| Crystal Complex of Cyclooxygenase-2 with indomethacin-butyldiamine-dansyl conjugate | Descriptor: | 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J. | Deposit date: | 2017-11-09 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.217 Å) | Cite: | Fluorescent indomethacin-dansyl conjugates utilize the membrane-binding domain of cyclooxygenase-2 to block the opening to the active site. J.Biol.Chem., 294, 2019
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6BL4
| Crystal Complex of Cyclooxygenase-2 with indomethacin-ethylenediamine-dansyl conjugate | Descriptor: | 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J. | Deposit date: | 2017-11-09 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Fluorescent indomethacin-dansyl conjugates utilize the membrane-binding domain of cyclooxygenase-2 to block the opening to the active site. J.Biol.Chem., 294, 2019
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5EHH
| Structure of human DPP3 in complex with endomorphin-2. | Descriptor: | Dipeptidyl peptidase 3, Endomorphin-2, MAGNESIUM ION, ... | Authors: | Kumar, P, Reithofer, V, Reisinger, M, Pavkov-Keller, T, Wallner, S, Macheroux, P, Gruber, K. | Deposit date: | 2015-10-28 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Substrate complexes of human dipeptidyl peptidase III reveal the mechanism of enzyme inhibition. Sci Rep, 6, 2016
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5FLI
| enzyme-substrate complex of Ni-quercetinase | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, NICKEL (II) ION, QUERCETINASE QUED | Authors: | Jeoung, J.-H, Nianios, D, Fetzner, S, Dobbek, H. | Deposit date: | 2015-10-26 | Release date: | 2016-06-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Quercetin 2,4-Dioxygenase Activates Dioxygen in a Side-On O2-Ni Complex. Angew. Chem. Int. Ed. Engl., 55, 2016
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5A3M
| Structure of Cea1A in complex with Chitobiose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CEA1, ... | Authors: | Kock, M, Brueckner, S, Wozniak, N, Veelders, M, Schlereth, J, Moesch, H.-U, Essen, L.-O. | Deposit date: | 2015-06-02 | Release date: | 2016-06-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | High-Affinity Recognition of Non-Reducing Chitinous Ends by the Yeast Adhesin Cea1 To be Published
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6GBL
| Repertoires of functionally diverse enzymes through computational design at epistatic active-site positions | Descriptor: | 1,2-ETHANEDIOL, CACODYLATE ION, FORMIC ACID, ... | Authors: | Khersonsky, O, Lipsh, R, Avizemer, Z, Goldsmith, M, Ashani, Y, Leader, H, Dym, O, Rogotner, S, Trudeau, D, Tawfik, D.S, Fleishman, S.J. | Deposit date: | 2018-04-15 | Release date: | 2018-10-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Automated Design of Efficient and Functionally Diverse Enzyme Repertoires. Mol. Cell, 72, 2018
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1U6U
| NMR structure of a V3 (IIIB isolate) peptide bound to 447-52D, a human HIV-1 neutralizing antibody | Descriptor: | V3 peptide | Authors: | Rosen, O, Chill, J, Sharon, M, Kessler, N, Mester, B, Zolla-Pazner, S, Anglister, J. | Deposit date: | 2004-08-02 | Release date: | 2005-04-05 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Induced fit in HIV-neutralizing antibody complexes: evidence for alternative conformations of the gp120 V3 loop and the molecular basis for broad neutralization. Biochemistry, 44, 2005
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4QC9
| Crystal structure of Vaccinia virus uracil-DNA glycosylase mutant 3GD4 | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Uracil-DNA glycosylase | Authors: | Sartmatova, D, Nash, T, Schormann, N, Nuth, M, Ricciardi, R, Banerjee, S, Chattopadhyay, D. | Deposit date: | 2014-05-09 | Release date: | 2015-05-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.259 Å) | Cite: | Crystal structure of Vaccinia virus uracil-DNA glycosylase mutant 3GD4 To be Published
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6E8C
| Crystal structure of the double homeodomain of DUX4 in complex with DNA | Descriptor: | DNA (5'-D(*GP*CP*GP*TP*AP*AP*TP*CP*TP*AP*AP*TP*CP*AP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*TP*GP*AP*TP*TP*AP*GP*AP*TP*TP*AP*CP*GP*C)-3'), Double homeobox protein 4 | Authors: | Lee, J.K, Bosnakovski, D, Toso, E.A, Dinh, T, Banerjee, S, Bohl, T.E, Shi, K, Kurahashi, K, Kyba, M, Aihara, H. | Deposit date: | 2018-07-27 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Crystal Structure of the Double Homeodomain of DUX4 in Complex with DNA. Cell Rep, 25, 2018
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5E33
| Structure of human DPP3 in complex with met-enkephalin | Descriptor: | Dipeptidyl peptidase 3, MAGNESIUM ION, Met-enkephalin, ... | Authors: | Kumar, P, Reithofer, V, Reisinger, M, Pavkov-Keller, T, Wallner, S, Macheroux, P, Gruber, K. | Deposit date: | 2015-10-01 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.837 Å) | Cite: | Substrate complexes of human dipeptidyl peptidase III reveal the mechanism of enzyme inhibition. Sci Rep, 6, 2016
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6CVM
| Atomic resolution cryo-EM structure of beta-galactosidase | Descriptor: | 2-phenylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, MAGNESIUM ION, ... | Authors: | Subramaniam, S, Bartesaghi, A, Banerjee, S, Zhu, X, Milne, J.L.S. | Deposit date: | 2018-03-28 | Release date: | 2018-05-30 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (1.9 Å) | Cite: | Atomic Resolution Cryo-EM Structure of beta-Galactosidase. Structure, 26, 2018
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5HGJ
| Structure of integrin alpha1beta1 and alpha2beta1 I-domains explain differential calcium-mediated ligand recognition | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Brown, K.L, Banerjee, S, Feigley, A, Abe, H, Blackwell, T, Zent, R, Pozzi, A, Hudson, B.H. | Deposit date: | 2016-01-08 | Release date: | 2017-04-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Salt-bridge modulates differential calcium-mediated ligand binding to integrin alpha 1- and alpha 2-I domains. Sci Rep, 8, 2018
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5HJ2
| Integrin alpha2beta1 I-domain | Descriptor: | CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Brown, K.L, Banerjee, S. | Deposit date: | 2016-01-12 | Release date: | 2017-04-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.153 Å) | Cite: | Salt-bridge modulates differential calcium-mediated ligand binding to integrin alpha 1- and alpha 2-I domains. Sci Rep, 8, 2018
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5DWZ
| Structural and functional characterization of PqsBC, a condensing enzyme in the biosynthesis of the Pseudomonas aeruginosa quinolone signal | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-oxoacyl-(Acyl carrier protein) synthase III, 3-oxoacyl-[acyl-carrier-protein] synthase 3, ... | Authors: | Drees, S.L, Li, C, Prasetya, F, Saleem, M, Dreveny, I, Hennecke, U, Williams, P, Emsley, J, Fetzner, S. | Deposit date: | 2015-09-23 | Release date: | 2016-02-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | PqsBC, a Condensing Enzyme in the Biosynthesis of the Pseudomonas aeruginosa Quinolone Signal: CRYSTAL STRUCTURE, INHIBITION, AND REACTION MECHANISM. J.Biol.Chem., 291, 2016
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5E3A
| Structure of human DPP3 in complex with opioid peptide leu-enkephalin | Descriptor: | Dipeptidyl peptidase 3, Leu-enkephalin, MAGNESIUM ION, ... | Authors: | Kumar, P, Reithofer, V, Reisinger, M, Pavkov-Keller, T, Wallner, S, Macheroux, P, Gruber, K. | Deposit date: | 2015-10-02 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Substrate complexes of human dipeptidyl peptidase III reveal the mechanism of enzyme inhibition. Sci Rep, 6, 2016
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1NIZ
| NMR structure of a V3 (MN isolate) peptide bound to 447-52D, a human HIV-1 neutralizing antibody | Descriptor: | Exterior membrane glycoprotein(GP120) | Authors: | Sharon, M, Kessler, N, Levy, R, Zolla-Pazner, S, Gorlach, M, Anglister, J. | Deposit date: | 2002-12-30 | Release date: | 2003-02-25 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Alternative Conformations of HIV-1 V3 Loops Mimic
beta Hairpins in Chemokines, Suggesting a Mechanism
for Coreceptor Selectivity. Structure, 11, 2003
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4GC6
| Crystal structure of Dpo4 in complex with N-MC-dAMP opposite dT | Descriptor: | CALCIUM ION, DNA (5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*CP*C)-3'), DNA (5'-D(*TP*CP*AP*TP*GP*GP*AP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3'), ... | Authors: | Eoff, R.L, Ketkar, A, Banerjee, S, Zafar, M.K. | Deposit date: | 2012-07-29 | Release date: | 2012-10-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.895 Å) | Cite: | Differential furanose selection in the active sites of archaeal DNA polymerases probed by fixed-conformation nucleotide analogues. Biochemistry, 51, 2012
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7NOY
| Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis in complex with substrate 1-hydroxyquinolin-4(1H)-one | Descriptor: | 1-oxidanylquinolin-4-one, S-ADENOSYL-L-HOMOCYSTEINE, SODIUM ION, ... | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | Deposit date: | 2021-02-26 | Release date: | 2021-09-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis. J.Struct.Biol., 213, 2021
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7NMK
| Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis with bound methylation product 1-methoxyquinolin-4(1H)-one | Descriptor: | 1-methoxy-4-oxoquinoline, 2-heptyl-1-hydroxyquinolin-4(1H)-one methyltransferase, FORMIC ACID, ... | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | Deposit date: | 2021-02-23 | Release date: | 2021-09-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.204 Å) | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis. J.Struct.Biol., 213, 2021
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7NDM
| Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis with bound substrate 4-hydroxyisoquinolin-1(2H)-one | Descriptor: | 4-oxidanyl-2~{H}-isoquinolin-1-one, Heterocyclic toxin methyltransferase (Rv0560c), MALONATE ION, ... | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | Deposit date: | 2021-02-02 | Release date: | 2021-09-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis. J.Struct.Biol., 213, 2021
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4QCA
| Crystal structure of Vaccinia virus uracil-DNA glycosylase mutant R167AD4 | Descriptor: | CHLORIDE ION, GLYCEROL, POTASSIUM ION, ... | Authors: | Sartmatova, D, Nash, T, Schormann, N, Nuth, M, Ricciardi, R, Banerjee, S, Chattopadhyay, D. | Deposit date: | 2014-05-09 | Release date: | 2015-05-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystallization and preliminary X-ray diffraction analysis of three recombinant mutants of Vaccinia virus uracil DNA glycosylase. Acta Crystallogr.,Sect.F, 69, 2013
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5U90
| Crystal structure of Co-CAO1 in complex with resveratrol | Descriptor: | COBALT (II) ION, Carotenoid oxygenase 1, DIMETHYL SULFOXIDE, ... | Authors: | Sui, X, Palczewski, k, Banerjee, S, Kiser, P.D. | Deposit date: | 2016-12-15 | Release date: | 2017-05-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and Spectroscopy of Alkene-Cleaving Dioxygenases Containing an Atypically Coordinated Non-Heme Iron Center. Biochemistry, 56, 2017
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1NJ0
| NMR structure of a V3 (MN isolate) peptide bound to 447-52D, a human HIV-1 neutralizing antibody | Descriptor: | Exterior membrane glycoprotein(GP120) | Authors: | Sharon, M, Kessler, N, Levy, R, Zolla-Pazner, S, Gorlach, M, Anglister, J. | Deposit date: | 2002-12-30 | Release date: | 2003-02-25 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Alternative Conformations of HIV-1 V3 Loops Mimic
beta Hairpins in Chemokines, Suggesting a Mechanism
for Coreceptor Selectivity. Structure, 11, 2003
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4QCB
| Protein-DNA complex of Vaccinia virus D4 with double-stranded non-specific DNA | Descriptor: | 5'-D(*GP*CP*AP*AP*AP*CP*GP*TP*TP*TP*GP*C)-3', GLYCEROL, Uracil-DNA glycosylase | Authors: | Schormann, N, Banerjee, S, Ricciardi, R, Chattopadhyay, D. | Deposit date: | 2014-05-09 | Release date: | 2015-06-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Binding of undamaged double stranded DNA to vaccinia virus uracil-DNA Glycosylase. BMC Struct. Biol., 15, 2015
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5U8X
| Crystal structure of Fe-CAO1 | Descriptor: | BENZOIC ACID, CHLORIDE ION, Carotenoid oxygenase 1, ... | Authors: | Sui, X, Palczewski, K, Banerjee, S, Kiser, P.D. | Deposit date: | 2016-12-15 | Release date: | 2017-05-31 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.165 Å) | Cite: | Structure and Spectroscopy of Alkene-Cleaving Dioxygenases Containing an Atypically Coordinated Non-Heme Iron Center. Biochemistry, 56, 2017
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