4OG5
 
 | | Human menin with bound inhibitor MIV-5 | | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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5YW0
 | | Crystal structure of the Kdo hydroxylase KdoO, a non-heme Fe(II) alphaketoglutarate dependent dioxygenase in complex with succinate and Fe(III) | | Descriptor: | ACETATE ION, FE (III) ION, GLYCEROL, ... | | Authors: | Chung, H.S, Pemble, C.W, Joo, S.H, Raetz, C.R. | | Deposit date: | 2017-11-28 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Biochemical and Structural Insights into an Fe(II)/ alpha-Ketoglutarate/O2-Dependent Dioxygenase, Kdo 3-Hydroxylase (KdoO).
J. Mol. Biol., 430, 2018
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5Z4G
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2B5T
 | | 2.1 Angstrom structure of a nonproductive complex between antithrombin, synthetic heparin mimetic SR123781 and two S195A thrombin molecules | | Descriptor: | 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfonato-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-beta-D-glucopyranuronic acid-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-alpha-L-idopyranuronic acid-(1-4)-methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Johnson, D.J, Li, W, Luis, S.A, Carrell, R.W, Huntington, J.A. | | Deposit date: | 2005-09-29 | | Release date: | 2006-09-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of monomeric native antithrombin reveals a novel reactive center loop conformation.
J.Biol.Chem., 281, 2006
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4OG4
 | | Human menin with bound inhibitor MIV-3S | | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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4OG3
 | | Human menin with bound inhibitor MIV-3R | | Descriptor: | 4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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2ET3
 | | Complex Between Gentamicin C1A and the 16S-RRNA A-Site | | Descriptor: | (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-2-HYDR OXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TETRAHYDRO-2H-PYRAN-3,5-DIOL, 5'-R(*CP*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*C)-3' | | Authors: | Westhof, E. | | Deposit date: | 2005-10-27 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of complexes between aminoglycosides and decoding A site oligonucleotides: role of the number of rings and positive charges in the specific binding leading to miscoding.
Nucleic Acids Res., 33, 2005
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5ZE6
 | | CRYSTAL STRUCTURE OF OCTAPRENYL PYROPHOSPHATE SYNTHASE FROM ESCHERICHIA COLI WITH BPH-981 | | Descriptor: | 2-hydroxy-6-(tetradecyloxy)benzoic acid, MAGNESIUM ION, Octaprenyl diphosphate synthase | | Authors: | Han, X, Liu, W.D, Zheng, Y.Y, Ko, T.P, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-02-26 | | Release date: | 2019-02-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Lipophilic Bisphosphonates That Target Bacterial Cell Wall and Quinone Biosynthesis.
J.Med.Chem., 62, 2019
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2QB5
 | | Crystal Structure of Human Inositol 1,3,4-Trisphosphate 5/6-Kinase (ITPK1) in Complex with ADP and Mn2+ | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Inositol-tetrakisphosphate 1-kinase, MANGANESE (II) ION, ... | | Authors: | Chamberlain, P.P, Lesley, S.A, Spraggon, G. | | Deposit date: | 2007-06-15 | | Release date: | 2007-07-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Integration of inositol phosphate signaling pathways via human ITPK1.
J.Biol.Chem., 282, 2007
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5RC1
 | | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library E07a | | Descriptor: | 1-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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1TFT
 | | NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP | | Descriptor: | 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE, Baculoviral IAP repeat-containing protein 4, ZINC ION | | Authors: | Oost, T.K, Sun, C, Armstrong, R.C, Al-Assaad, A.S, Betz, S.F, Deckwerth, T.L, Elmore, S.W, Meadows, R.P, Olejniczak, E.T, Oleksijew, A.K, Oltersdorf, T, Rosenberg, S.H, Shoemaker, A.R, Zou, H, Fesik, S.W. | | Deposit date: | 2004-05-27 | | Release date: | 2005-05-03 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer.
J.Med.Chem., 47, 2004
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1NF6
 | | X-ray structure of the Desulfovibrio desulfuricans bacterioferritin: the diiron site in different catalytic states ("cycled" structure: reduced in solution and allowed to reoxidise before crystallisation) | | Descriptor: | 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX, FE (III) ION, GLYCEROL, ... | | Authors: | Macedo, S, Romao, C.V, Mitchell, E, Matias, P.M, Liu, M.Y, Xavier, A.V, LeGall, J, Teixeira, M, Lindley, P, Carrondo, M.A. | | Deposit date: | 2002-12-13 | | Release date: | 2003-04-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The nature of the di-iron site in the bacterioferritin from
Desulfovibrio desulfuricans
NAT.STRUCT.BIOL., 10, 2003
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2LUP
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2LZK
 | | NMR solution structure of an N2-guanine DNA adduct derived from the potent tumorigen dibenzo[a,l]pyrene: Intercalation from the minor groove with ruptured Watson-Crick base pairing | | Descriptor: | (11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol, DNA (5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3') | | Authors: | Tang, Y, Liu, Z, Ding, S, Lin, C.H, Cai, Y, Rodriguez, F.A, Sayer, J.M, Jerina, D.M, Amin, S, Broyde, S, Geacintov, N.E. | | Deposit date: | 2012-10-04 | | Release date: | 2012-11-21 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Nuclear Magnetic Resonance Solution Structure of an N(2)-Guanine DNA Adduct Derived from the Potent Tumorigen Dibenzo[a,l]pyrene: Intercalation from the Minor Groove with Ruptured Watson-Crick Base Pairing.
Biochemistry, 51, 2012
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1NF4
 | | X-Ray Structure of the Desulfovibrio desulfuricans bacterioferritin: the diiron site in different states (reduced structure) | | Descriptor: | 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX, FE (II) ION, SULFATE ION, ... | | Authors: | Macedo, S, Romao, C.V, Mitchell, E, Matias, P.M, Liu, M.Y, Xavier, A.V, LeGall, J, Teixeira, M, Lindley, P, Carrondo, M.A. | | Deposit date: | 2002-12-13 | | Release date: | 2003-04-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The nature of the di-iron site in the bacterioferritin from
Desulfovibrio desulfuricans
NAT.STRUCT.BIOL., 10, 2003
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2QMI
 | | Structure of the octameric penicillin-binding protein homologue from Pyrococcus abyssi | | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, LUTETIUM (III) ION, Pbp related beta-lactamase | | Authors: | Delfosse, V, Girard, E, Moulinier, L, Schultz, P, Mayer, C. | | Deposit date: | 2007-07-16 | | Release date: | 2008-07-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the archaeal pab87 peptidase reveals a novel self-compartmentalizing protease family
Plos One, 4, 2009
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1WOP
 | | Crystal Structure of T-protein of the Glycine Cleavage System | | Descriptor: | Aminomethyltransferase, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid | | Authors: | Lee, H.H, Kim, D.J, Ahn, H.J, Ha, J.Y, Suh, S.W. | | Deposit date: | 2004-08-24 | | Release date: | 2004-09-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of T-protein of the Glycine Cleavage System: Cofactor binding, insights into H-protein recognition, and molecular basis for understanding nonketotic hyperglycinemia
J.Biol.Chem., 279, 2004
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2KOW
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2QJC
 | | Crystal structure of a putative diadenosine tetraphosphatase | | Descriptor: | Diadenosine tetraphosphatase, putative, MANGANESE (II) ION, ... | | Authors: | Sugadev, R, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2007-07-06 | | Release date: | 2007-07-24 | | Last modified: | 2021-02-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural genomics of protein phosphatases.
J.Struct.Funct.Genom., 8, 2007
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2BEE
 | | Complex Between Paromomycin derivative JS4 and the 16S-Rrna A Site | | Descriptor: | (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,6S)-3,5-DIAM INO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-( HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL, 5'-R(*CP*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*C)-3' | | Authors: | Francois, B, Westhof, E. | | Deposit date: | 2005-10-24 | | Release date: | 2005-12-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Antibacterial aminoglycosides with a modified mode of binding to the ribosomal-RNA decoding site
ANGEW.CHEM.INT.ED.ENGL., 43, 2004
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1C3W
 | | BACTERIORHODOPSIN/LIPID COMPLEX AT 1.55 A RESOLUTION | | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, 2,10,23-TRIMETHYL-TETRACOSANE, BACTERIORHODOPSIN (GROUND STATE WILD TYPE "BR"), ... | | Authors: | Luecke, H. | | Deposit date: | 1999-07-28 | | Release date: | 1999-09-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure of bacteriorhodopsin at 1.55 A resolution.
J.Mol.Biol., 291, 1999
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2GTB
 | | Crystal structure of SARS coronavirus main peptidase (with an additional Ala at the N-terminus of each protomer) inhibited by an aza-peptide epoxide in the space group P43212 | | Descriptor: | (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE, 3C-like proteinase, ACETIC ACID | | Authors: | Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C. | | Deposit date: | 2006-04-27 | | Release date: | 2006-12-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures Reveal an Induced-fit Binding of a Substrate-like Aza-peptide Epoxide to SARS Coronavirus Main Peptidase.
J.Mol.Biol., 366, 2007
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2MIW
 | | Nuclear magnetic resonance studies of N2-guanine adducts derived from the tumorigen dibenzo[a,l]pyrene in DNA: Impact of adduct stereochemistry, size, and local DNA structure on solution conformations | | Descriptor: | (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol, DNA_(5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3'), DNA_(5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3') | | Authors: | Rodriguez, F.A, Liu, Z, Lin, C.H, Ding, S, Cai, Y, Kolbanovskiy, A, Kolbanovskiy, M, Amin, S, Broyde, S, Geacintov, N.E. | | Deposit date: | 2013-12-20 | | Release date: | 2014-04-02 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Nuclear Magnetic Resonance Studies of an N(2)-Guanine Adduct Derived from the Tumorigen Dibenzo[a,l]pyrene in DNA: Impact of Adduct Stereochemistry, Size, and Local DNA Sequence on Solution Conformations.
Biochemistry, 53, 2014
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2BE0
 | | Complex Between Paromomycin Derivative JS5-39 and the 16S-Rrna A-Site. | | Descriptor: | (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4 ,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-4-(2-((R)-PIPERIDI N-3-YLMETHYLAMINO)ETHOXY)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL, 5'-R(*CP*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*C)-3' | | Authors: | Francois, B, Westhof, E. | | Deposit date: | 2005-10-21 | | Release date: | 2005-12-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Antibacterial aminoglycosides with a modified mode of binding to the ribosomal-RNA decoding site
ANGEW.CHEM.INT.ED.ENGL., 43, 2004
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2MIV
 | | NMR studies of N2-guanine adducts derived from the tumorigen dibenzo[a,l]pyrene in DNA: Impact of adduct stereochemistry, size, and local DNA structure on solution conformations | | Descriptor: | (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol, DNA_(5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3'), DNA_(5'-D(*GP*GP*TP*AP*GP*GP*AP*TP*GP*G)-3') | | Authors: | Rodriguez, F.A, Liu, Z, Lin, C.H, Ding, S, Cai, Y, Kolbanovskiy, A, Kolbanovskiy, M, Amin, S, Broyde, S, Geacintov, N.E. | | Deposit date: | 2013-12-20 | | Release date: | 2014-04-02 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Nuclear Magnetic Resonance Studies of an N(2)-Guanine Adduct Derived from the Tumorigen Dibenzo[a,l]pyrene in DNA: Impact of Adduct Stereochemistry, Size, and Local DNA Sequence on Solution Conformations.
Biochemistry, 53, 2014
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