2XC5
 
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-3-FLUORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | | Deposit date: | 2010-04-16 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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4HSG
 | | Crystal structure of human PRMT3 in complex with an allosteric inhibitor (PRMT3- KTD) | | Descriptor: | 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea, PRMT3 protein, UNKNOWN ATOM OR ION | | Authors: | Dobrovetsky, E, Dong, A, Liu, F, Li, F, Tempel, W, Siarheyeva, A, Hajian, T, Smil, D, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Schapira, M, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-10-30 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Exploiting an allosteric binding site of PRMT3 yields potent and selective inhibitors.
J. Med. Chem., 56, 2013
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2XBW
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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1QV0
 | | Atomic resolution structure of obelin from Obelia longissima | | Descriptor: | C2-HYDROPEROXY-COELENTERAZINE, COBALT (II) ION, GLYCEROL, ... | | Authors: | Liu, Z.J, Vysotski, E.S, Deng, L, Lee, J, Rose, J, Wang, B.C. | | Deposit date: | 2003-08-26 | | Release date: | 2003-11-11 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Atomic resolution structure of obelin: soaking with calcium enhances electron density of the second oxygen atom substituted at the C2-position of coelenterazine.
Biochem.Biophys.Res.Commun., 311, 2003
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3UAG
 | | UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, ... | | Authors: | Bertrand, J.A, Auger, G, Martin, L, Fanchon, E, Blanot, D, Le Beller, D, Van Heijenoort, J, Dideberg, O. | | Deposit date: | 1999-02-24 | | Release date: | 2000-02-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Determination of the MurD mechanism through crystallographic analysis of enzyme complexes.
J.Mol.Biol., 289, 1999
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2G9E
 | | Protonation-mediated structural flexibility in the F conjugation regulatory protein, TRAM | | Descriptor: | Protein traM | | Authors: | Lu, J, Edwards, R.A, Wong, J.J, Manchak, J, Scott, P.G, Frost, L.S, Glover, J.N. | | Deposit date: | 2006-03-06 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Protonation-mediated structural flexibility in the F conjugation regulatory protein, TraM.
Embo J., 25, 2006
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4JIB
 | | Crystal structure of of PDE2-inhibitor complex | | Descriptor: | 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Pandit, J. | | Deposit date: | 2013-03-05 | | Release date: | 2013-05-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of potent, selective, bioavailable phosphodiesterase 2 (PDE2) inhibitors active in an osteoarthritis pain model, Part I: Transformation of selective pyrazolodiazepinone phosphodiesterase 4 (PDE4) inhibitors into selective PDE2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4IUD
 | | Crystal structure of an O2-tolerant [NiFe]-hydrogenase from Ralstonia eutropha in its as-isolated form with ascorbate - partly reduced state | | Descriptor: | CHLORIDE ION, FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | | Authors: | Hammer, M, Schmidt, A, Frielingsdorf, S, Fritsch, J, Lenz, O, Scheerer, P. | | Deposit date: | 2013-01-20 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Reversible [4Fe-3S] cluster morphing in an O2-tolerant [NiFe] hydrogenase.
Nat.Chem.Biol., 10, 2014
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4IUC
 | | Crystal structure of an O2-tolerant [NiFe]-hydrogenase from Ralstonia eutropha in its as-isolated form - oxidized state 2 | | Descriptor: | CHLORIDE ION, FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | | Authors: | Frielingsdorf, S, Schmidt, A, Fritsch, J, Lenz, O, Scheerer, P. | | Deposit date: | 2013-01-20 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Reversible [4Fe-3S] cluster morphing in an O2-tolerant [NiFe] hydrogenase.
Nat.Chem.Biol., 10, 2014
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1D07
 | | Hydrolytic haloalkane dehalogenase linb from sphingomonas paucimobilis UT26 with 1,3-propanediol, a product of debromidation of dibrompropane, at 2.0A resolution | | Descriptor: | 1,3-PROPANDIOL, BROMIDE ION, HALOALKANE DEHALOGENASE | | Authors: | Marek, J, Vevodova, J, Damborsky, J, Smatanova, I, Svensson, L.A, Newman, J, Nagata, Y, Takagi, M. | | Deposit date: | 1999-09-09 | | Release date: | 2000-09-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the haloalkane dehalogenase from Sphingomonas paucimobilis UT26.
Biochemistry, 39, 2000
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2JD3
 | | ParR from plasmid pB171 | | Descriptor: | STBB PROTEIN | | Authors: | Moller-Jensen, J, Lowe, J. | | Deposit date: | 2007-01-04 | | Release date: | 2007-10-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Analysis of the Parr/Parc Plasmid Partition Complex.
Embo J., 26, 2007
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4JXT
 | | CID of human RPRD1A in complex with a phosphorylated peptide from RPB1-CTD | | Descriptor: | DNA-directed RNA polymerase II subunit RPB1, Regulation of nuclear pre-mRNA domain-containing protein 1A, UNKNOWN ATOM OR ION | | Authors: | Ni, Z, Xu, C, Tempel, W, El Bakkouri, M, Loppnau, P, Guo, X, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Min, J, Greenblatt, J.F, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-03-28 | | Release date: | 2013-11-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | RPRD1A and RPRD1B are human RNA polymerase II C-terminal domain scaffolds for Ser5 dephosphorylation.
Nat.Struct.Mol.Biol., 21, 2014
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5EAU
 | | 5-EPI-ARISTOLOCHENE SYNTHASE FROM NICOTIANA TABACUM | | Descriptor: | 5-EPI-ARISTOLOCHENE SYNTHASE, MAGNESIUM ION, TRIFLUOROFURNESYL DIPHOSPHATE | | Authors: | Starks, C.M, Back, K, Chappell, J, Noel, J.P. | | Deposit date: | 1997-12-11 | | Release date: | 1998-04-08 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural basis for cyclic terpene biosynthesis by tobacco 5-epi-aristolochene synthase.
Science, 277, 1997
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3D8E
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1S9I
 | | X-ray structure of the human mitogen-activated protein kinase kinase 2 (MEK2)in a complex with ligand and MgATP | | Descriptor: | 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}-N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 2, ... | | Authors: | Ohren, J.F, Chen, H, Pavlovsky, A, Whitehead, C, Yan, C, McConnell, P, Delaney, A, Dudley, D.T, Sebolt-Leopold, J, Hasemann, C.A. | | Deposit date: | 2004-02-04 | | Release date: | 2004-11-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.
Nat.Struct.Mol.Biol., 11, 2004
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3D8B
 | | Crystal structure of human fidgetin-like protein 1 in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Fidgetin-like protein 1 | | Authors: | Karlberg, T, Wisniewska, M, Andersson, J, Arrowsmith, C.H, Berglund, H, Busam, R.D, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Lehtio, L, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Olesen, K, Persson, C, Sagemark, J, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Welin, M, Wikstrom, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-05-23 | | Release date: | 2008-08-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human fidgetin-like protein 1.
To be Published
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4OLS
 | | The amidase-2 domain of LysGH15 | | Descriptor: | Endolysin, FE (III) ION, MAGNESIUM ION, ... | | Authors: | Gu, J, Ouyang, S, Liu, Z.J, Han, W. | | Deposit date: | 2014-01-24 | | Release date: | 2014-06-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural and biochemical characterization reveals LysGH15 as an unprecedented "EF-hand-like" calcium-binding phage lysin.
Plos Pathog., 10, 2014
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7MME
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3QPN
 | | Structure of PDE10-inhibitor complex | | Descriptor: | 6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Pandit, J, Marr, E.S. | | Deposit date: | 2011-02-14 | | Release date: | 2011-06-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
J.Med.Chem., 54, 2011
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5ZWZ
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3UDP
 | | Crystal Structure of BACE with Compound 12 | | Descriptor: | (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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7M5D
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3DG4
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2L7Z
 | | NMR Structure of A13 homedomain | | Descriptor: | Homeobox protein Hox-A13 | | Authors: | Ames, J. | | Deposit date: | 2010-12-27 | | Release date: | 2011-11-09 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural basis for sequence specific DNA binding and protein dimerization of HOXA13.
Plos One, 6, 2011
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7MST
 | | Phosphorylated human E105Qa GTP-specific succinyl-CoA synthetase complexed with coenzyme A | | Descriptor: | 1,2-ETHANEDIOL, COENZYME A, GLYCEROL, ... | | Authors: | Huang, J, Fraser, M.E. | | Deposit date: | 2021-05-12 | | Release date: | 2022-10-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | The structure of succinyl-CoA synthetase bound to the succinyl-phosphate intermediate clarifies the catalytic mechanism of ATP-citrate lyase
Acta Crystallogr.,Sect.F, 78, 2022
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