1T3P
 
 | | Half-sandwich arene ruthenium(II)-enzyme complex | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | | Authors: | McNae, I.W, Fishburne, K, Habtemariam, A, Hunter, T.M, Melchart, M, Wang, F, Walkinshaw, M.D, Sadler, P.J. | | Deposit date: | 2004-04-27 | | Release date: | 2005-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Half-sandwich arene ruthenium(II)-enzyme complex
CHEM.COMMUN.(CAMB.), 16, 2004
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2B15
 | | The crystal structure of 2,4-dinitrophenol in complex with human transthyretin | | Descriptor: | 2,4-DINITROPHENOL, SULFATE ION, Transthyretin | | Authors: | Morais-de-Sa, E, Neto-Silva, R.M, Pereira, P.J, Saraiva, M.J, Damas, A.M. | | Deposit date: | 2005-09-15 | | Release date: | 2006-07-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The binding of 2,4-dinitrophenol to wild-type and amyloidogenic transthyretin
ACTA CRYSTALLOGR.,SECT.D, 62, 2006
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3IT8
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5N2M
 | | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-07 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue
To Be Published
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4OIM
 | | Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate | | Descriptor: | 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL, ACETATE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-01-20 | | Release date: | 2014-04-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.848 Å) | | Cite: | Time-Dependent Diaryl Ether Inhibitors of InhA: Structure-Activity Relationship Studies of Enzyme Inhibition, Antibacterial Activity, and in vivo Efficacy.
Chemmedchem, 9, 2014
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1A3W
 | | PYRUVATE KINASE FROM SACCHAROMYCES CEREVISIAE COMPLEXED WITH FBP, PG, MN2+ AND K+ | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 2-PHOSPHOGLYCOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Jurica, M.S, Mesecar, A, Heath, P.J, Shi, W, Nowak, T, Stoddard, B.L. | | Deposit date: | 1998-01-26 | | Release date: | 1998-05-27 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The allosteric regulation of pyruvate kinase by fructose-1,6-bisphosphate.
Structure, 6, 1998
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3KHC
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5XF4
 | | Nucleosome core particle with an adduct of a binuclear RAPTA (Ru-arene-phosphaadamantane) compound having a 1,2-diphenylethylenediamine linker (S,S-configuration) | | Descriptor: | (1S,2S)-1,2-diphenylethane-1,2-diamine, DNA (145-MER), Histone H2A type 1-B/E, ... | | Authors: | Ma, Z, Adhireksan, Z, Murray, B.S, Dyson, P.J, Davey, C.A. | | Deposit date: | 2017-04-07 | | Release date: | 2017-10-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Nucleosome acidic patch-targeting binuclear ruthenium compounds induce aberrant chromatin condensation
Nat Commun, 8, 2017
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1XED
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1XFA
 | | Structure of NBD1 from murine CFTR- F508R mutant | | Descriptor: | ACETIC ACID, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Thibodeau, P.H, Brautigam, C.A, Machius, M, Thomas, P.J. | | Deposit date: | 2004-09-14 | | Release date: | 2004-12-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Side chain and backbone contributions of Phe508 to CFTR folding.
Nat.Struct.Mol.Biol., 12, 2005
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1WSX
 | | Solution structure of MCL-1 | | Descriptor: | myeloid cell leukemia sequence 1 | | Authors: | Day, C.L, Chen, L, Richardson, S.J, Harrison, P.J, Huang, D.C, Hinds, M.G. | | Deposit date: | 2004-11-12 | | Release date: | 2004-11-23 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of Prosurvival Mcl-1 and Characterization of Its Binding by Proapoptotic BH3-only Ligands
J.Biol.Chem., 280, 2005
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5OJ3
 | | YCF48 from Cyanidioschyzon merolae | | Descriptor: | Photosystem II stability/assembly factor HCF136 | | Authors: | Michoux, F, Murray, J.W, Nixon, P.J. | | Deposit date: | 2017-07-20 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.982 Å) | | Cite: | Ycf48 involved in the biogenesis of the oxygen-evolving photosystem II complex is a seven-bladed beta-propeller protein.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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3KZL
 | | Crystal structure of BA2930 mutant (H183G) in complex with AcCoA | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETYL COENZYME *A, Aminoglycoside N3-acetyltransferase, ... | | Authors: | Klimecka, M.M, Chruszcz, M, Porebski, P.J, Cymborowski, M, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-12-08 | | Release date: | 2009-12-22 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Analysis of a Putative Aminoglycoside N-Acetyltransferase from Bacillus anthracis.
J.Mol.Biol., 410, 2011
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1TN8
 | | Protein Farnesyltransferase Complexed with a H-Ras Peptide Substrate and a FPP Analog at 2.25A Resolution | | Descriptor: | ACETIC ACID, Protein farnesyltransferase beta subunit, Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit, ... | | Authors: | Reid, T.S, Terry, K.L, Casey, P.J, Beese, L.S. | | Deposit date: | 2004-06-11 | | Release date: | 2004-11-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystallographic analysis of CaaX prenyltransferases complexed with substrates defines rules of protein substrate selectivity.
J.Mol.Biol., 343, 2004
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1TNY
 | | Rat Protein Geranylgeranyltransferase Type-I Complexed with a GGPP analog and a FREKKFFCAIL Peptide Derived from the Heterotrimeric G Protein Gamma-2 Subunit | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | S Reid, T, Terry, K.L, Casey, P.J, Beese, L.S. | | Deposit date: | 2004-06-11 | | Release date: | 2004-11-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystallographic analysis of CaaX prenyltransferases complexed with substrates defines rules of protein substrate selectivity.
J.Mol.Biol., 343, 2004
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5UWM
 | | Matrix metalloproteinase-13 complexed with selective inhibitor compound (R)-17a | | Descriptor: | (R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide, CALCIUM ION, Collagenase 3, ... | | Authors: | Taylor, A.B, Cao, X, Hart, P.J. | | Deposit date: | 2017-02-21 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.
J. Med. Chem., 60, 2017
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5VBB
 | | Human RNA Pseudouridylate Synthase Domain Containing 1 | | Descriptor: | CHLORIDE ION, GLYCEROL, RNA pseudouridylate synthase domain-containing protein 1, ... | | Authors: | DONG, A, ZENG, H, WALKER, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-03-29 | | Release date: | 2017-04-19 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Human RNA Pseudouridylate Synthase Domain Containing 1
to be published
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1ABZ
 | | ALPHA-T-ALPHA, A DE NOVO DESIGNED PEPTIDE, NMR, 23 STRUCTURES | | Descriptor: | ALPHA-T-ALPHA | | Authors: | Fezoui, Y, Connolly, P.J, Osterhout, J.J. | | Deposit date: | 1997-01-31 | | Release date: | 1998-02-04 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | Solution structure of alpha t alpha, a helical hairpin peptide of de novo design.
Protein Sci., 6, 1997
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5VIY
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5VF2
 | | scFv 2D10 re-refined as a complex with trehalose replacing the original alpha-1,6-mannobiose | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, UNKNOWN ATOM OR ION, ... | | Authors: | Porebski, P.J, Wlodawer, A, Dauter, Z, Minor, W, Stanfield, R, Jaskolski, M, Pozharski, E, Weichenberger, C.X, Rupp, B. | | Deposit date: | 2017-04-06 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Detect, correct, retract: How to manage incorrect structural models.
FEBS J., 285, 2018
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5VIC
 | | Crystal structure of anti-Zika antibody Z004 bound to DENV-1 Envelope protein DIII | | Descriptor: | Dengue 1 Envelope DIII domain, Fab heavy chain, Fab light chain | | Authors: | Keeffe, J.R, West Jr, A.P, Gristick, H.B, Bjorkman, P.J. | | Deposit date: | 2017-04-14 | | Release date: | 2017-05-03 | | Last modified: | 2017-05-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Recurrent Potent Human Neutralizing Antibodies to Zika Virus in Brazil and Mexico.
Cell, 169, 2017
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2AM1
 | | sp protein ligand 1 | | Descriptor: | 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE, GLYCEROL, UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, ... | | Authors: | Longenecker, K.L, Stamper, G.F, Hajduk, P.J, Fry, E.H, Jakob, C.G, Harlan, J.E, Edalji, R, Bartley, D.M, Walter, K.A, Solomon, L.R. | | Deposit date: | 2005-08-08 | | Release date: | 2006-01-24 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure
Protein Sci., 14, 2005
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2AU3
 | | Crystal Structure of the Aquifex aeolicus primase (Zinc Binding and RNA Polymerase Domains) | | Descriptor: | DNA primase, ZINC ION | | Authors: | Corn, J.E, Pease, P.J, Hura, G.L, Berger, J.M. | | Deposit date: | 2005-08-26 | | Release date: | 2005-11-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crosstalk between primase subunits can act to regulate primer synthesis in trans.
Mol.Cell, 20, 2005
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1YSN
 | | Solution structure of the anti-apoptotic protein Bcl-xL complexed with an acyl-sulfonamide-based ligand | | Descriptor: | 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-X | | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | | Deposit date: | 2005-02-08 | | Release date: | 2005-06-07 | | Last modified: | 2023-11-29 | | Method: | SOLUTION NMR | | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours
Nature, 435, 2005
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5NME
 | | 868 TCR in complex with HLA A02 presenting SLYNTVATL | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K. | | Deposit date: | 2017-04-05 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Dual Molecular Mechanisms Govern Escape at Immunodominant HLA A2-Restricted HIV Epitope.
Front Immunol, 8, 2017
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