5Z9K
 
 | | BRD4 Bromodomain 1 with an inhibitor | | Descriptor: | 1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one, Bromodomain-containing protein 4 | | Authors: | Xiao, S, Chen, S, Chen, H. | | Deposit date: | 2018-02-03 | | Release date: | 2019-02-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | BRD4 Bromodomain 1 with an inhibitor
To Be Published
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6JNK
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6D4R
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 18 (VCC399134) | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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4JB7
 | | 1.42 Angstrom resolution crystal structure of accessory colonization factor AcfC (acfC) in complex with D-aspartic acid | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Accessory colonization factor AcfC, D-MALATE, ... | | Authors: | Halavaty, A.S, Wawrzak, Z, Dubrovska, I, Winsor, J, Minasov, G, Shuvalova, L, Filippova, E.V, Peterson, S.N, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-02-19 | | Release date: | 2013-04-17 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | 1.42 Angstrom resolution crystal structure of accessory colonization factor AcfC (acfC) in complex with D-aspartic acid
To be Published
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7L0I
 | | Ligand-free YopH G352T | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Protein-tyrosine-phosphatase | | Authors: | Shen, R.D, Hengge, A.C, Johnson, S.J. | | Deposit date: | 2020-12-11 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases.
Jacs Au, 1, 2021
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6SNO
 | | Crystal structures of human PGM1 isoform 2 | | Descriptor: | 1-O-phosphono-alpha-D-glucopyranose, Phosphoglucomutase-1, ZINC ION | | Authors: | Backe, P.H, Laerdahl, J.K, Kittelsen, L.S, Dalhus, B, Morkrid, L, Bjoras, M. | | Deposit date: | 2019-08-27 | | Release date: | 2020-04-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for substrate and product recognition in human phosphoglucomutase-1 (PGM1) isoform 2, a member of the alpha-D-phosphohexomutase superfamily.
Sci Rep, 10, 2020
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5WIY
 | | Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione | | Descriptor: | 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | | Deposit date: | 2017-07-20 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
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6D4T
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 45 (VCC117054) | | Descriptor: | (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4S
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 37 (VCC670597) | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6DB5
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4DUN
 | | 1.76A X-ray Crystal Structure of a Putative Phenazine Biosynthesis PhzC/PhzF Protein from Clostridium difficile (strain 630) | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, NICKEL (II) ION, Putative phenazine biosynthesis PhzC/PhzF protein, ... | | Authors: | Brunzelle, J.S, Wawrzak, W, Kudritska, M, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-02-22 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | 1.76A X-ray Crystal Structure of a Putative Phenazine Biosynthesis PhzC/PhzF Protein from Clostridium difficile (strain 630)
To be Published
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4DB3
 | | 1.95 Angstrom Resolution Crystal Structure of N-acetyl-D-glucosamine kinase from Vibrio vulnificus. | | Descriptor: | CHLORIDE ION, GLYCEROL, N-acetyl-D-glucosamine kinase, ... | | Authors: | Minasov, G, Wawrzak, Z, Onopriyenko, O, Skarina, T, Papazisi, L, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-01-13 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 1.95 Angstrom Resolution Crystal Structure of N-acetyl-D-glucosamine kinase from Vibrio vulnificus.
TO BE PUBLISHED
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5TO4
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2OD6
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5TQ1
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5GGO
 | | Crystal structure of N-terminal domain of human protein O-mannose beta-1,2-N-acetylglucosaminyltransferase in complex with GalNac-beta1,3-GlcNAc-beta-pNP | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose-(1-3)-4-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside, Protein O-linked-mannose beta-1,2-N-acetylglucosaminyltransferase 1 | | Authors: | Kuwabara, N, Senda, T, Kato, R. | | Deposit date: | 2016-06-16 | | Release date: | 2016-08-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.502 Å) | | Cite: | Carbohydrate-binding domain of the POMGnT1 stem region modulates O-mannosylation sites of alpha-dystroglycan
Proc.Natl.Acad.Sci.USA, 113, 2016
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2A5R
 | | Complex of tetra-(4-n-methylpyridyl) porphin with monomeric parallel-stranded DNA tetraplex, snap-back 3+1 3' G-tetrad, single-residue chain reversal loops, GAG triad in the context of GAAG diagonal loop, C-MYC promoter, NMR, 6 struct. | | Descriptor: | (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin, 5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*IP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*G)-3' | | Authors: | Phan, A.T, Kuryavyi, V.V, Gaw, H.Y, Patel, D.J. | | Deposit date: | 2005-06-30 | | Release date: | 2005-07-26 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Small-molecule interaction with a five-guanine-tract G-quadruplex structure from the human MYC promoter.
Nat.Chem.Biol., 1, 2005
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7E46
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4CGM
 | | Leishmania major N-myristoyltransferase in complex with a biphenyl- derivative inhibitor | | Descriptor: | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine, ... | | Authors: | Brannigan, J.A, Roberts, S.M, Bell, A.S, Hutton, J.A, Smith, D.F, Tate, E.W, Leatherbarrow, R.J, Wilkinson, A.J. | | Deposit date: | 2013-11-25 | | Release date: | 2014-07-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors
Iucrj, 1, 2014
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5TU0
 | | 1.9 Angstrom Resolution Crystal Structure of Maltose-Binding Periplasmic Protein MalE from Listeria monocytogenes in Complex with Maltose | | Descriptor: | Lmo2125 protein, TARTRONATE, TRIETHYLENE GLYCOL, ... | | Authors: | Minasov, G, Shuvalova, L, Cardona-Correa, A, Dubrovska, I, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-11-04 | | Release date: | 2016-11-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1.9 Angstrom Resolution Crystal Structure of Maltose-Binding Periplasmic Protein MalE from Listeria monocytogenes in Complex with Maltose.
To Be Published
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5X79
 | | Human GST Pi conjugated with novel inhibitor, GS-ESF | | Descriptor: | (2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase P | | Authors: | Tomoike, F, Shishido, Y, Fukui, K, Kimura, Y, Abe, H. | | Deposit date: | 2017-02-24 | | Release date: | 2017-09-13 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A covalent G-site inhibitor for glutathione S-transferase Pi (GSTP1-1).
Chem. Commun. (Camb.), 53, 2017
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3IHV
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4P62
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6BHT
 | | HIV-1 CA hexamer in complex with IP6, orthorhombic crystal form | | Descriptor: | Capsid protein p24, INOSITOL HEXAKISPHOSPHATE | | Authors: | Zadrozny, K, Wagner, J.M, Ganser-Pornillos, B.K, Pornillos, O. | | Deposit date: | 2017-10-31 | | Release date: | 2018-08-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.689 Å) | | Cite: | Inositol phosphates are assembly co-factors for HIV-1.
Nature, 560, 2018
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5KKB
 | | Structure of mouse Golgi alpha-1,2-mannosidase IA and Man9GlcNAc2-PA complex | | Descriptor: | 1,4-BUTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, ... | | Authors: | Xiang, Y, Moremen, K.W. | | Deposit date: | 2016-06-21 | | Release date: | 2016-12-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.774 Å) | | Cite: | Substrate recognition and catalysis by GH47 alpha-mannosidases involved in Asn-linked glycan maturation in the mammalian secretory pathway.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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