1TAM
 
 | | HUMAN IMMUNODEFICIENCY VIRUS, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | HIV-1 MATRIX PROTEIN | | Authors: | Matthews, S, Barlow, P, Clark, N, Kingsman, S, Kingsman, A, Campbell, I. | | Deposit date: | 1996-02-07 | | Release date: | 1996-07-11 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Refined solution structure of p17, the HIV matrix protein.
Biochem.Soc.Trans., 23, 1995
|
|
4CCV
 | | Crystal structure of histidine-rich glycoprotein N2 domain reveals redox activity at an interdomain disulfide bridge: Implications for the regulation of angiogenesis | | Descriptor: | GLUTATHIONE, GLYCEROL, HISTIDINE-RICH GLYCOPROTEIN, ... | | Authors: | McMahon, S.A, Kassaar, O, Stewart, A.J, Naismith, J.H. | | Deposit date: | 2013-10-29 | | Release date: | 2014-02-19 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal Structure of Histidine-Rich Glycoprotein N2 Domain Reveals Redox Activity at an Interdomain Disulfide Bridge: Implications for Angiogenic Regulation.
Blood, 123, 2014
|
|
6BNS
 | | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES | | Descriptor: | 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera | | Authors: | DHAR, T.G, GONG, H, WEINSTEIN, D.S, LU, Z, DUAN, J.J.W, STACHURA, S, HAQUE, L, KARMAKAR, A, HEMAGIRI, H, RAUT, D.K, GUPTA, A.K, KHAN, J.A, SACK, J.S, CAMAC, D.M, PUDZIANOWSKI, A.A, WU, D.R, YARDE, M, SHEN, D.R, BOROWSKI, V, XIE, J.H, SUN, H, ARIENZO, C.D, DABROS, M, GALELLA, M.A, WANG, F, WEIGELT, C.A, ZHAO, Q, FOSTER, W, SOMERVILLE, J.E, SALTER-CID, L.M, BARRISH, J.C, CARTER, P.H. | | Deposit date: | 2017-11-17 | | Release date: | 2017-12-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
|
|
2GK7
 | | Structural and Functional insights into the human Upf1 helicase core | | Descriptor: | PHOSPHATE ION, Regulator of nonsense transcripts 1 | | Authors: | Cheng, Z, Muhlrad, D, Parker, R, Song, H. | | Deposit date: | 2006-03-31 | | Release date: | 2007-01-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and functional insights into the human Upf1 helicase core
Embo J., 26, 2007
|
|
2ADO
 | | Crystal Structure Of The Brct Repeat Region From The Mediator of DNA damage checkpoint protein 1, MDC1 | | Descriptor: | Mediator of DNA damage checkpoint protein 1 | | Authors: | Lee, M.S, Edwards, R.A, Thede, G.L, Glover, J.N. | | Deposit date: | 2005-07-20 | | Release date: | 2005-08-02 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure of the BRCT Repeat Domain of MDC1 and Its Specificity for the Free COOH-terminal End of the {gamma}-H2AX Histone Tail.
J.Biol.Chem., 280, 2005
|
|
3RGO
 | | Crystal Structure of PTPMT1 | | Descriptor: | Protein-tyrosine phosphatase mitochondrial 1, SULFATE ION | | Authors: | Xiao, J, Engel, J.L. | | Deposit date: | 2011-04-08 | | Release date: | 2011-07-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.928 Å) | | Cite: | Structural and functional analysis of PTPMT1, a phosphatase required for cardiolipin synthesis.
Proc.Natl.Acad.Sci.USA, 108, 2011
|
|
7JXF
 | | E. coli TSase complex with a bi-substrate reaction intermediate diastereomer analog | | Descriptor: | (2S)-2-({4-[({(6S)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name), 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE, N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid, ... | | Authors: | Finer-Moore, J, Kholodar, S.A, Stroud, R.M, Kohen, A, Moliner, V, Swiderek, K. | | Deposit date: | 2020-08-27 | | Release date: | 2021-04-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog.
Biochemistry, 60, 2021
|
|
2NRY
 | | Crystal structure of IRAK-4 | | Descriptor: | STAUROSPORINE, interleukin-1 receptor-associated kinase 4 | | Authors: | Wang, Z, Liu, J, Walker, N.P.C. | | Deposit date: | 2006-11-02 | | Release date: | 2006-12-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper.
Structure, 14, 2006
|
|
2GVJ
 | | Crystal Structure of Human NMPRTase in complex with FK866 | | Descriptor: | (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, Nicotinamide phosphoribosyltransferase | | Authors: | Khan, J.A, Tao, X, Tong, L. | | Deposit date: | 2006-05-02 | | Release date: | 2006-06-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents.
Nat.Struct.Mol.Biol., 13, 2006
|
|
6JR8
 | | Flavobacterium johnsoniae GH31 dextranase, FjDex31A, mutant D412A complexed with isomaltotriose | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, Candidate alpha-glycosidase Glycoside hydrolase family 31, ... | | Authors: | Tonozuka, T. | | Deposit date: | 2019-04-02 | | Release date: | 2019-04-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into polysaccharide recognition by Flavobacterium johnsoniae dextranase, a member of glycoside hydrolase family 31.
Febs J., 287, 2020
|
|
1AKS
 | | CRYSTAL STRUCTURE OF THE FIRST ACTIVE AUTOLYSATE FORM OF THE PORCINE ALPHA TRYPSIN | | Descriptor: | ALPHA TRYPSIN, CALCIUM ION | | Authors: | Johnson, A, Krishnaswamy, S, Sundaram, P.V, Pattabhi, V. | | Deposit date: | 1996-07-24 | | Release date: | 1997-02-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The first structure at 1.8 A resolution of an active autolysate form of porcine alpha-trysoin.
Acta Crystallogr.,Sect.D, 53, 1997
|
|
1JLD
 | | Potent hiv protease inhibitors containing a novel (hydroxyethyl)amide isostere | | Descriptor: | (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide, Pol polyprotein | | Authors: | Tong, L. | | Deposit date: | 1997-05-31 | | Release date: | 1997-12-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Potent HIV protease inhibitors containing a novel (hydroxyethyl)amide isostere.
J.Med.Chem., 40, 1997
|
|
1PXH
 | | Crystal structure of protein tyrosine phosphatase 1B with potent and selective bidentate inhibitor compound 2 | | Descriptor: | ACETIC ACID, MAGNESIUM ION, N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLCARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYL}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAMINO}-SUCCINAMIC ACID, ... | | Authors: | Sun, J.P, Fedorov, A, Lee, S.Y, Guo, X.L, Shen, K, Lawrence, D.S, Almo, S.C, Zhang, Z.Y. | | Deposit date: | 2003-07-04 | | Release date: | 2003-08-12 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of PTP1B complexed with a potent and selective bidentate inhibitor.
J.Biol.Chem., 278, 2003
|
|
4ITO
 | | Human CA II inhibition by novel sulfonamide | | Descriptor: | 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Aggarwal, M, McKenna, R. | | Deposit date: | 2013-01-18 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.162 Å) | | Cite: | Human CA II inhibition by novel sulfonamide
To be Published
|
|
2L6S
 | | Efficacy of an HIV-1 entry inhibitor targeting the GP41 fusion peptide | | Descriptor: | VIR-576 | | Authors: | Forssmann, W, The, Y, Stoll, M, Adermann, K, Albrecht, U, Barlos, K, Busmann, A, Canales-Mayordomo, A, Gimenez-Gallego, G, Hirsch, J, Jimenez-Barbero, J, Meyer-Olson, D, Muench, J, Perez-Castells, J, Standker, L, Kirchhoff, F, Schmidt, R.E. | | Deposit date: | 2010-11-24 | | Release date: | 2011-01-19 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Short-term monotherapy in HIV-infected patients with a virus entry inhibitor against the gp41 fusion peptide.
Sci Transl Med, 2, 2010
|
|
7W5O
 | | Crystal structure of ERK2 with an allosteric inhibitor | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Yoshida, M, Kinoshita, T. | | Deposit date: | 2021-11-30 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of a novel target site for ATP-independent ERK2 inhibitors.
Biochem.Biophys.Res.Commun., 593, 2022
|
|
2GKP
 | | Protein of Unknown Function NMB0488 from Neisseria meningitidis | | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, SODIUM ION, ... | | Authors: | Osipiuk, J, Volkart, L, Bargassa, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2006-04-03 | | Release date: | 2006-05-02 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | X-ray crystal structure of hypothetical protein NMB0488 from Neisseria meningitidis.
To be Published
|
|
4FV2
 | | Crystal Structure of the ERK2 complexed with EK5 | | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide, GLYCEROL, ... | | Authors: | Kang, Y.N, Stuckey, J.A, Xie, X. | | Deposit date: | 2012-06-29 | | Release date: | 2012-08-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of the ERK2 complexed with EK5
TO BE PUBLISHED
|
|
1XH8
 | | Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants | | Descriptor: | N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, alpha form, ... | | Authors: | Breitenlechner, C.B, Friebe, W.-G, Brunet, E, Werner, G, Graul, K, Thomas, U, Kuenkele, K.-P, Schaefer, W, Gassel, M, Bossemeyer, D, Huber, R, Engh, R.A, Masjost, B. | | Deposit date: | 2004-09-17 | | Release date: | 2005-09-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants
J.Med.Chem., 48, 2005
|
|
2ZVQ
 | | Crystal structure of mouse cytosolic sulfotransferase mSULT1D1 complex with PAP and alpha-naphthol | | Descriptor: | 1-NAPHTHOL, ADENOSINE-3'-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Teramoto, T, Sakakibara, Y, Liu, M.-C, Suiko, M, Kimura, M, Kakuta, Y. | | Deposit date: | 2008-11-14 | | Release date: | 2008-12-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural basis for the broad range substrate specificity of a novel mouse cytosolic sulfotransferase--mSULT1D1
Biochem.Biophys.Res.Commun., 379, 2009
|
|
3PL0
 | |
3W3M
 | | Crystal structure of human TLR8 in complex with Resiquimod (R848) crystal form 2 | | Descriptor: | 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, ... | | Authors: | Tanji, H, Ohto, U, Shimizu, T. | | Deposit date: | 2012-12-22 | | Release date: | 2013-04-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural reorganization of the Toll-like receptor 8 dimer induced by agonistic ligands
Science, 339, 2013
|
|
2AMV
 | | THE STRUCTURE OF GLYCOGEN PHOSPHORYLASE B WITH AN ALKYL-DIHYDROPYRIDINE-DICARBOXYLIC ACID | | Descriptor: | 2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5-ISOPROPOXYCARBONYL-6-METHYL-PYRIDINIUM, GLYCEROL, PROTEIN (GLYCOGEN PHOSPHORYLASE), ... | | Authors: | Zographos, S.E, Oikonomakos, N.G, Johnson, L.N. | | Deposit date: | 1998-10-13 | | Release date: | 1998-10-21 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The structure of glycogen phosphorylase b with an alkyldihydropyridine-dicarboxylic acid compound, a novel and potent inhibitor.
Structure, 5, 1997
|
|
2BHE
 | | HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 5-BROMO-INDIRUBINE | | Descriptor: | (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Schaefer, M, Jautelat, R, Brumby, T, Briem, H, Eisenbrand, G, Schwahn, S, Krueger, M, Luecking, U, Prien, O, Siemeister, G. | | Deposit date: | 2005-01-10 | | Release date: | 2005-03-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | From the Insoluble Dye Indirubin Towards Highly Active, Soluble Cdk2-Inhibitors
Chembiochem, 6, 2005
|
|
3H0A
 | | Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (PPARg) and Retinoic Acid Receptor Alpha (RXRa) in Complex with 9-cis Retinoic Acid, Co-activator Peptide, and a Partial Agonist | | Descriptor: | 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid, Nuclear receptor coactivator 1, Co-activator Peptide, ... | | Authors: | Wang, Z, Sudom, A, Walker, N.P. | | Deposit date: | 2009-04-08 | | Release date: | 2009-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
