7QZ0
 
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 83 | | Descriptor: | 2-[4-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine, Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-30 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
|
|
7QGD
 | | H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 8.5 | | Descriptor: | 5,6-DIBROMOBENZOTRIAZOLE, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Winiewska-Szajewska, M, Czapinska, H, Kaus-Drobek, M, Piasecka, A, Mieczkowska, K, Dadlez, M, Bochtler, M, Poznanski, J. | | Deposit date: | 2021-12-08 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Competition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2 alpha complexes.
Sci Rep, 12, 2022
|
|
4YCB
 | | Structure of a single tryptophan mutant of Acetobacter aceti PurE | | Descriptor: | 1,2-ETHANEDIOL, 2,5,8,11-TETRAOXATRIDECANE, ACETATE ION, ... | | Authors: | Kappock, T.J, Sullivan, K.L, Mullins, E.A. | | Deposit date: | 2015-02-19 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure of a single tryptophan mutant of Acetobacter aceti PurE
To Be Published
|
|
3ZWO
 | | Crystal structure of ADP ribosyl cyclase complexed with reaction intermediate | | Descriptor: | 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYD ROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2- YL]PYRIDINIUM, ADP-RIBOSYL CYCLASE, GUANOSINE DIPHOSPHATE RIBOSE | | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | | Deposit date: | 2011-08-02 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase.
J.Mol.Biol., 415, 2012
|
|
6Q3X
 | | Structure of human galactokinase in complex with galactose and 2'-(benzo[d]oxazol-2-ylamino)-7',8'-dihydro-1'H-spiro[cyclohexane-1,4'-quinazolin]-5'(6'H)-one | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Bezerra, G.A, Mackinnon, S, Zhang, M, Foster, W, Bailey, H, Arrowsmith, C, Edwards, A, Bountra, C, Lai, K, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-04 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
|
|
7BDE
 | | HUMAN BCL6 BTB-DOMAIN IN COMPLEX WITH GSK137 | | Descriptor: | 5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Somers, D.O. | | Deposit date: | 2020-12-21 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.044 Å) | | Cite: | GSK137, a potent small-molecule BCL6 inhibitor with in vivo activity, suppresses antibody responses in mice.
J.Biol.Chem., 297, 2021
|
|
8JBR
 | | Structure of McyA2-CAPCP | | Descriptor: | 4'-PHOSPHOPANTETHEINE, ADENOSINE-5'-TRIPHOSPHATE, McyA protein | | Authors: | Peng, Y.J. | | Deposit date: | 2023-05-09 | | Release date: | 2024-01-24 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Modular catalytic activity of nonribosomal peptide synthetases depends on the dynamic interaction between adenylation and condensation domains.
Structure, 32, 2024
|
|
4RUT
 | | crystal structure of murine cyclooxygenase-2 with 13-methyl-arachidonic Acid | | Descriptor: | (5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic acid, 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, Kudalkar, S.N, Banerjee, S, Makriyannis, A, Nikas, S.P, Marnett, L.J. | | Deposit date: | 2014-11-21 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | 13-methylarachidonic Acid is a positive allosteric modulator of endocannabinoid oxygenation by cyclooxygenase.
J.Biol.Chem., 290, 2015
|
|
4YK0
 | | Crystal structure of the CBP bromodomain in complex with CPI098 | | Descriptor: | (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, CREB-binding protein | | Authors: | Bellon, S.F, Jayaram, H. | | Deposit date: | 2015-03-03 | | Release date: | 2016-04-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Regulatory T Cell Modulation by CBP/EP300 Bromodomain Inhibition.
J.Biol.Chem., 291, 2016
|
|
3ZM6
 | | CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR | | Descriptor: | N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide, UDP-N-ACETYLMURAMOYL-TRIPEPTIDE--D-ALANYL-D-ALANINE LIGASE | | Authors: | Hrast, M, Turk, S, Sosic, I, Knez, D, Randall, C.P, Barreteau, H, Contreras-Martel, C, Dessen, A, ONeill, A.J, Mengin-Lecreulx, D, Blanot, D, Gobec, S. | | Deposit date: | 2013-02-05 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-Activity Relationships of New Cyanothiophene Inhibitors of the Essential Peptidoglycan Biosynthesis Enzyme Murf.
Eur.J.Med.Chem., 66C, 2013
|
|
4YT8
 | | SeMet-labelled HmdII from Methanocaldococcus jannaschii | | Descriptor: | H(2)-forming methylenetetrahydromethanopterin dehydrogenase-related protein MJ1338, TRIETHYLENE GLYCOL | | Authors: | Fujishiro, T, Ermler, U, Shima, S. | | Deposit date: | 2015-03-17 | | Release date: | 2015-07-01 | | Last modified: | 2015-09-09 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Towards a functional identification of catalytically inactive [Fe]-hydrogenase paralogs.
Febs J., 282, 2015
|
|
4A2Z
 | | CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A PYRAZOLE SULPHONAMIDE LIGAND | | Descriptor: | 4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Robinson, D.A, Brand, S, Fairlamb, A.H, Ferguson, M.A.J, Frearson, J.A, Wyatt, P.G. | | Deposit date: | 2011-09-29 | | Release date: | 2011-12-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Discovery of a novel class of orally active trypanocidal N-myristoyltransferase inhibitors.
J. Med. Chem., 55, 2012
|
|
6G72
 | | Mouse mitochondrial complex I in the deactive state | | Descriptor: | ACETYL GROUP, ADENOSINE-5'-DIPHOSPHATE, Acyl carrier protein, ... | | Authors: | Agip, A.N.A, Blaza, J.N, Bridges, H.R, Viscomi, C, Rawson, S, Muench, S.P, Hirst, J. | | Deposit date: | 2018-04-04 | | Release date: | 2018-06-06 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Cryo-EM structures of complex I from mouse heart mitochondria in two biochemically defined states.
Nat. Struct. Mol. Biol., 25, 2018
|
|
6S6Y
 | | X-ray crystal structure of the formyltransferase/hydrolase complex (FhcABCD) from Methylorubrum extorquens in complex with methylofuran | | Descriptor: | (2~{S})-3-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]-2-(methylamino)propanoic acid, 1,2-ETHANEDIOL, AMINO GROUP, ... | | Authors: | Wagner, T, Hemmann, J.L, Shima, S, Vorholt, J. | | Deposit date: | 2019-07-04 | | Release date: | 2019-12-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Methylofuran is a prosthetic group of the formyltransferase/hydrolase complex and shuttles one-carbon units between two active sites.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
4C2Y
 | | Human N-myristoyltransferase (NMT1) with Myristoyl-CoA co-factor | | Descriptor: | CITRIC ACID, GLYCEROL, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE 1, ... | | Authors: | Thinon, E, Serwa, R.A, Brannigan, J.A, Brassat, U, Wright, M.H, Heal, W.P, Wilkinson, A.J, Mann, D.J, Tate, E.W. | | Deposit date: | 2013-08-20 | | Release date: | 2014-10-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Global Profiling of Co- and Post-Translationally N-Myristoylated Proteomes in Human Cells.
Nat.Commun., 5, 2014
|
|
8JA9
 | | Crystal structure of Mycobacterium tuberculosis LpqY in complex with trehalose analogue YB-03 | | Descriptor: | SULFATE ION, Trehalose-binding lipoprotein LpqY, alpha-D-glucopyranose-(1-1)-(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[(2-azanylhydrazinyl)methyl]oxane-2,3,4,5-tetrol | | Authors: | Zhang, B, Liang, J, Rao, Z. | | Deposit date: | 2023-05-05 | | Release date: | 2023-10-04 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular recognition of trehalose and trehalose analogues by Mycobacterium tuberculosis LpqY-SugABC.
Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
5CFL
 | | Crystal structure of anemone STING (Nematostella vectensis) in complex with 3', 3' c-di-GMP, c[G(3', 5')pG(3', 5')p] | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CITRATE ANION, Stimulator of Interferon Genes | | Authors: | Kranzusch, P.J, Wilson, S.C, Lee, A.S.Y, Berger, J.M, Doudna, J.A, Vance, R.E. | | Deposit date: | 2015-07-08 | | Release date: | 2015-08-26 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.836 Å) | | Cite: | Ancient Origin of cGAS-STING Reveals Mechanism of Universal 2',3' cGAMP Signaling.
Mol.Cell, 59, 2015
|
|
5NBF
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-3]-OH | | Descriptor: | (3~{S},6~{S},7~{R},9~{a}~{R})-6-[[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonylamino]-7-methyl-5-oxidanylidene-1,2,3,6,7,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxylic acid, NITRATE ION, Protein enabled homolog, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-01 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
4YCN
 | | Crystal structure of the calcium pump with bound marine macrolide BLLB | | Descriptor: | (4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one, PHOSPHATIDYLETHANOLAMINE, SODIUM ION, ... | | Authors: | Morita, M, Ogawa, H, Ohno, O, Yamori, T, Suenaga, K, Toyoshima, C. | | Deposit date: | 2015-02-20 | | Release date: | 2016-01-13 | | Last modified: | 2020-02-05 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Biselyngbyasides, cytotoxic marine macrolides, are novel and potent inhibitors of the Ca(2+) pumps with a unique mode of binding
Febs Lett., 589, 2015
|
|
6QJE
 | | Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2019-01-24 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole
To Be Published
|
|
5EIA
 | | mACHE-anti TZ2PA5 complex from a 1:6 mixture of the syn/anti isomers | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-phenyl-5-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine, Acetylcholinesterase, ... | | Authors: | Bourne, Y, Marchot, P. | | Deposit date: | 2015-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
|
|
3WGV
 | | Crystal structure of a Na+-bound Na+,K+-ATPase preceding the E1P state with oligomycin | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Kanai, R, Ogawa, H, Vilsen, B, Cornelius, F, Toyoshima, C. | | Deposit date: | 2013-08-09 | | Release date: | 2013-10-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of a Na1-bound Na1,K1-ATPase preceding the E1P state
Nature, 502, 2013
|
|
4YBT
 | | Crystal structure of TRIM24 PHD-bromodomain complexed with N-{1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-1-methyl-1H-imidazole-4-sulfonamide (7l) | | Descriptor: | DIMETHYL SULFOXIDE, N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide, Transcription intermediary factor 1-alpha, ... | | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | | Deposit date: | 2015-02-19 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
J.Med.Chem., 59, 2016
|
|
6ZGZ
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
|
|
6V01
 | | structure of human KCNQ1-KCNE3-CaM complex with PIP2 | | Descriptor: | CALCIUM ION, Calmodulin-1, Potassium voltage-gated channel subfamily E member 3, ... | | Authors: | Mackinnon, R, Sun, J. | | Deposit date: | 2019-11-18 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structural Basis of Human KCNQ1 Modulation and Gating.
Cell, 180, 2020
|
|
