8PPC
 
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with L-chiro-inositol 2,3,5-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol-trisphosphate 3-kinase A, L-chiro-inositol 2,3,5-trisphosphate, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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5BR1
 | | CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM AGROBACTERIUM VITIS S4 (Avi_5305, TARGET EFI-511224) WITH BOUND ALPHA-D-GALACTOSAMINE | | Descriptor: | 2-amino-2-deoxy-alpha-D-galactopyranose, ABC transporter, binding protein | | Authors: | Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2015-05-29 | | Release date: | 2015-06-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of an ABC transporter solute-binding protein specific for the amino sugars glucosamine and galactosamine.
Acta Crystallogr.,Sect.F, 72, 2016
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5BRD
 | | Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor BENZ-GlcN | | Descriptor: | 2-(benzoylamino)-2-deoxy-beta-D-glucopyranose, Glucokinase 1, putative | | Authors: | D'Antonio, E.L, Perry, K, Deinema, M.S, Kearns, S.P, Frey, T.A. | | Deposit date: | 2015-05-30 | | Release date: | 2015-06-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based approach to the identification of a novel group of selective glucosamine analogue inhibitors of Trypanosoma cruzi glucokinase.
Mol.Biochem.Parasitol., 204, 2016
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4N84
 | | Crystal structure of 14-3-3zeta in complex with a 12-carbon-linker cyclic peptide derived from ExoS | | Descriptor: | 14-3-3 protein zeta/delta, Exoenzyme S | | Authors: | Bier, D, Glas, A, Hahne, G, Grossmann, T, Ottmann, C. | | Deposit date: | 2013-10-17 | | Release date: | 2014-02-19 | | Last modified: | 2014-03-12 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Constrained peptides with target-adapted cross-links as inhibitors of a pathogenic protein-protein interaction.
Angew.Chem.Int.Ed.Engl., 53, 2014
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7RWH
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-41998 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol, CHLORIDE ION, ... | | Authors: | Jin, L, Padyana, A.K. | | Deposit date: | 2021-08-19 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
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8PP9
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with scyllo-inositol 1,2,3,5-tetrakisphosphate/ADP/Mn | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPJ
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate/ADP/Mn after reaction | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PP8
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with L-scyllo-inositol 1,2,4-trisphosphate/AMP-PNP/Mn | | Descriptor: | Inositol-trisphosphate 3-kinase A, L-scyllo-inositol 1,2,4-trisphosphate, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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5BNG
 | | monomer of TALE type homeobox transcription factor MEIS1 complexes with specific DNA | | Descriptor: | DNA (5'-D(P*AP*AP*TP*TP*AP*GP*CP*TP*GP*TP*CP*A)-3'), DNA (5'-D(P*TP*GP*AP*CP*AP*GP*CP*TP*AP*A)-3'), DNA (5'-D(P*TP*GP*AP*CP*AP*GP*CP*TP*AP*A-3'), ... | | Authors: | Morgunova, E, Jolma, A, Yin, Y, Nitta, K, Dave, K, Popov, A, Taipale, M, Enge, M, Kivioja, T, Taipale, J. | | Deposit date: | 2015-05-26 | | Release date: | 2015-11-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | DNA-dependent formation of transcription factor pairs alters their binding specificity.
Nature, 527, 2015
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8PPF
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4-trisphosphate/AMP-PNP/Mg | | Descriptor: | Inositol-trisphosphate 3-kinase A, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPI
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPD
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate, Inositol-trisphosphate 3-kinase A, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPH
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with alpha-D-glucopyranosyl 1,3,4-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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5BV6
 | | PKG II's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with cGMP | | Descriptor: | ACETATE ION, CALCIUM ION, GUANOSINE-3',5'-MONOPHOSPHATE, ... | | Authors: | Campbell, J.C, Reger, A.S, Huang, G.Y, Sankaran, B, Kim, J.J, Kim, C.W. | | Deposit date: | 2015-06-04 | | Release date: | 2016-01-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural Basis of Cyclic Nucleotide Selectivity in cGMP-dependent Protein Kinase II.
J.Biol.Chem., 291, 2016
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4N9Q
 | | Crystal structure of paAzoR1 bound to ubiquinone-1 | | Descriptor: | FLAVIN MONONUCLEOTIDE, FMN-dependent NADH-azoreductase 1, GLYCEROL, ... | | Authors: | Ryan, A, Kaplan, E, Crescente, V, Lowe, E, Preston, G.M, Sim, E. | | Deposit date: | 2013-10-21 | | Release date: | 2014-06-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of NAD(P)H Quinone Oxidoreductase Activity in Azoreductases from P. aeruginosa: Azoreductases and NAD(P)H Quinone Oxidoreductases Belong to the Same FMN-Dependent Superfamily of Enzymes.
Plos One, 9, 2014
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2PNY
 | | Structure of Human Isopentenyl-diphosphate Delta-isomerase 2 | | Descriptor: | CALCIUM ION, GLYCEROL, Isopentenyl-diphosphate Delta-isomerase 2, ... | | Authors: | Walker, J.R, Davis, T, Butler-Cole, C, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-04-25 | | Release date: | 2007-05-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure of the human Isopentenyl-diphosphate Delta-isomerase 2.
To be Published
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5BPL
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8PLZ
 | | Cryo-EM structure of CAK in complex with inhibitor CT7030 | | Descriptor: | (3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, CDK-activating kinase assembly factor MAT1, Cyclin-H, ... | | Authors: | Cushing, V.I, Koh, A.F, Feng, J, Jurgaityte, K, Bahl, A.K, Ali, S, Kotecha, A, Greber, B.J. | | Deposit date: | 2023-06-27 | | Release date: | 2024-03-20 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (1.9 Å) | | Cite: | High-resolution cryo-EM of the human CDK-activating kinase for structure-based drug design.
Nat Commun, 15, 2024
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1UJZ
 | | Crystal structure of the E7_C/Im7_C complex; a computationally designed interface between the colicin E7 DNase and the Im7 Immunity protein | | Descriptor: | Designed Colicin E7 DNase, Designed Colicin E7 immunity protein | | Authors: | Kortemme, T, Joachimiak, L.A, Bullock, A.N, Schuler, A.D, Stoddard, B.L, Baker, D. | | Deposit date: | 2003-08-13 | | Release date: | 2004-04-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Computational redesign of protein-protein interaction specificity
NAT.STRUCT.MOL.BIOL., 11, 2004
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3ZTW
 | | The 3-dimensional structure of apo-MpgP, the mannosyl-3- phosphoglycerate phosphatase from Thermus thermophilus HB27 in its apo-form | | Descriptor: | MANNOSYL-3-PHOSPHOGLYCERATE PHOSPHATASE, PHOSPHATE ION | | Authors: | Goncalves, S, Borges, N, Esteves, A.M, Santos, H, Matias, P.M. | | Deposit date: | 2011-07-12 | | Release date: | 2011-10-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | The Three-Dimensional Structure of Mannosyl-3-Phosphoglycerate Phosphatase from Thermus Thermophilus Hb27: A New Member of the Haloalkanoic Acid Dehalogenase Superfamily.
Biochemistry, 50, 2011
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6ERZ
 | | The crystal structure of mouse chloride intracellular channel protein 6 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Chloride intracellular channel protein 6, SULFATE ION | | Authors: | Ferofontov, A, Giladi, M, Haitin, Y. | | Deposit date: | 2017-10-19 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.923 Å) | | Cite: | Inherent flexibility of CLIC6 revealed by crystallographic and solution studies.
Sci Rep, 8, 2018
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1UJW
 | | Structure of the complex between BtuB and Colicin E3 Receptor binding domain | | Descriptor: | 2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose, 3-OXO-PENTADECANOIC ACID, ACETOACETIC ACID, ... | | Authors: | Kurisu, G, Zakharov, S.D, Zhalnina, M.V, Bano, S, Eroukova, V.Y, Rokitskaya, T.I, Antonenko, Y.N, Wiener, M.C, Cramer, W.A. | | Deposit date: | 2003-08-12 | | Release date: | 2003-11-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | The structure of BtuB with bound colicin E3 R-domain implies a translocon
NAT.STRUCT.BIOL., 10, 2003
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8POL
 | | Crystal structure of Plasmodium falciparum Sub1 protease | | Descriptor: | CALCIUM ION, PHOSPHATE ION, Subtilisin-like protease 1 | | Authors: | Martinez, M, Bouillon, A, Haouz, A, Barale, J.C, Alzari, P.M. | | Deposit date: | 2023-07-05 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Prodomain-driven enzyme dimerization: a pH-dependent autoinhibition mechanism that controls Plasmodium Sub1 activity before merozoite egress.
Mbio, 15, 2024
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5BUO
 | | A receptor molecule | | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, ACETATE ION, Amyloid beta A4 protein, ... | | Authors: | Gao, C, Crespi, G.A.N, Gorman, M.A, Nero, T.L, Parker, M.W, Miles, L.A. | | Deposit date: | 2015-06-04 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | NULL
To Be Published
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1VAR
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