2OBQ
 
 | | Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization | | Descriptor: | Hepatitis C virus, ZINC ION | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-19 | | Release date: | 2007-07-31 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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2MLK
 | | Three-dimensional structure of the C-terminal DNA-binding domain of RstA protein from Klebsiella pneumoniae | | Descriptor: | RstA | | Authors: | Fang, P, Chen, S, Cheng, Y, Chang, C, Yu, T, Huang, T. | | Deposit date: | 2014-03-02 | | Release date: | 2014-07-16 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural dynamics of the two-component response regulator RstA in recognition of promoter DNA element.
Nucleic Acids Res., 42, 2014
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2NWJ
 | | Structure of the complex of C-terminal lobe of bovine lactoferrin with disaccharide at 1.75 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, FE (III) ION, ... | | Authors: | Singh, N, Sharma, S, Perbandt, M, Kaur, P, Betzel, C, Singh, T.P. | | Deposit date: | 2006-11-15 | | Release date: | 2006-11-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure of the complex of C-terminal lobe of bovine lactoferrin with disaccharide at 1.75 A resolution
To be Published
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4NM2
 | | Structure of human DNA polymerase beta complexed with a nicked DNA containing a 8BrG-G at N-1 position and G-C at N position | | Descriptor: | 5'-D(*CP*CP*GP*AP*CP*GP*(BGM)P*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*GP*C)-3', 5'-D(P*GP*TP*CP*GP*G)-3', ... | | Authors: | Koag, M.-C, Min, K, Monzingo, A.F, Lee, S. | | Deposit date: | 2013-11-14 | | Release date: | 2014-01-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.524 Å) | | Cite: | Structural basis for promutagenicity of 8-halogenated Guanine.
J.Biol.Chem., 289, 2014
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3FD7
 | | Crystal structure of Onconase C87A/C104A-ONC | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Protein P-30, ... | | Authors: | Neumann, P, Schulenburg, C, Arnold, U, Ulbrich-Hofmann, R, Stubbs, M.T. | | Deposit date: | 2008-11-25 | | Release date: | 2009-12-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.531 Å) | | Cite: | Impact of the C-terminal disulfide bond on the folding and stability of onconase.
Chembiochem, 11, 2010
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1KPE
 | | PKCI-TRANSITION STATE ANALOG | | Descriptor: | ADENOSINE-5'-DITUNGSTATE, PROTEIN KINASE C INTERACTING PROTEIN | | Authors: | Lima, C.D, Klein, M.G, Hendrickson, W.A. | | Deposit date: | 1997-09-25 | | Release date: | 1998-03-25 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based analysis of catalysis and substrate definition in the HIT protein family.
Science, 278, 1997
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2OT4
 | | Structure of a hexameric multiheme c nitrite reductase from the extremophile bacterium Thiolkalivibrio nitratireducens | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | Authors: | Polyakov, K.M, Boyko, K.M, Slutsky, A, Tikhonova, T.V, Antipov, A.N, Zvyagilskaya, R.A, Popov, A.N, Lamzin, V.S, Bourenkov, G.P, Popov, V.O. | | Deposit date: | 2007-02-07 | | Release date: | 2008-04-08 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | High-resolution structural analysis of a novel octaheme cytochrome c nitrite reductase from the haloalkaliphilic bacterium Thioalkalivibrio nitratireducens.
J.Mol.Biol., 389, 2009
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1ZAP
 | | SECRETED ASPARTIC PROTEASE FROM C. ALBICANS | | Descriptor: | N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hydroxy-5-methylhexyl]-L-norleucinamide, SECRETED ASPARTIC PROTEINASE, ZINC ION | | Authors: | Abad-Zapatero, C, Muchmore, S.W. | | Deposit date: | 1996-01-16 | | Release date: | 1997-04-21 | | Last modified: | 2012-01-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of a secreted aspartic protease from C. albicans complexed with a potent inhibitor: implications for the design of antifungal agents.
Protein Sci., 5, 1996
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1OLP
 | | Alpha Toxin from Clostridium Absonum | | Descriptor: | ALPHA-TOXIN, CALCIUM ION, ZINC ION | | Authors: | Briggs, D.C, Basak, A.K. | | Deposit date: | 2003-08-11 | | Release date: | 2003-10-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Clostridium Absonum Alpha-Toxin: New Insights Into Clostridial Phospholipase C Substrate Binding and Specificity
J.Mol.Biol., 333, 2003
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4IVC
 | | JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE | | Descriptor: | (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-01-22 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
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2KV3
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1HWV
 | | MOLECULAR TOPOLOGY OF POLYCYCLIC AROMATIC CARCINOGENS DETERMINES DNA ADDUCT CONFORMATION: A LINK TO TUMORIGENIC ACTIVITY | | Descriptor: | (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL, 5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3', 5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3' | | Authors: | Patel, D.J, Lin, C.H, Geacintov, N.E, Broyde, S, Huang, X, Kolbanovskii, A, Hingerty, B.E, Amin, S. | | Deposit date: | 2001-01-10 | | Release date: | 2001-03-21 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Molecular topology of polycyclic aromatic carcinogens determines DNA adduct conformation: a link to tumorigenic activity.
J.Mol.Biol., 306, 2001
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1HX4
 | | MOLECULAR TOPOLOGY OF POLYCYCLIC AROMATIC CARCINOGENS DETERMINES DNA ADDUCT CONFORMATION: A LINK TO TUMORIGENIC ACTIVITY | | Descriptor: | (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL, 5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3', 5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3' | | Authors: | Patel, D.J, Lin, C.H, Geacintov, N.E, Broyde, S, Huang, X, Kolbanovskii, A, Hingerty, B.E, Amin, S. | | Deposit date: | 2001-01-11 | | Release date: | 2001-03-21 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Molecular topology of polycyclic aromatic carcinogens determines DNA adduct conformation: a link to tumorigenic activity.
J.Mol.Biol., 306, 2001
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3GWK
 | | Structure of the homodimeric WXG-100 family protein from Streptococcus agalactiae | | Descriptor: | Putative uncharacterized protein SAG1039, SULFATE ION | | Authors: | Poulsen, C, Gries, F, Wilmanns, M, Song, Y.H. | | Deposit date: | 2009-04-01 | | Release date: | 2010-09-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | WXG100 protein superfamily consists of three subfamilies and exhibits an alpha-helical C-terminal conserved residue pattern.
Plos One, 9, 2014
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4OBX
 | | Crystal structure of yeast Coq5 in the apo form | | Descriptor: | 2-methoxy-6-polyprenyl-1,4-benzoquinol methylase, mitochondrial, TRIS(HYDROXYETHYL)AMINOMETHANE | | Authors: | Dai, Y.N, Zhou, K, Cao, D.D, Jiang, Y.L, Meng, F, Chi, C.B, Ren, Y.M, Chen, Y.X, Zhou, C.Z. | | Deposit date: | 2014-01-07 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures and catalytic mechanism of the C-methyltransferase Coq5 provide insights into a key step of the yeast coenzyme Q synthesis pathway.
Acta Crystallogr.,Sect.D, 70, 2014
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4OBW
 | | crystal structure of yeast Coq5 in the SAM bound form | | Descriptor: | 2-methoxy-6-polyprenyl-1,4-benzoquinol methylase, mitochondrial, S-ADENOSYLMETHIONINE, ... | | Authors: | Dai, Y.N, Zhou, K, Cao, D.D, Jiang, Y.L, Meng, F, Chi, C.B, Ren, Y.M, Chen, Y.X, Zhou, C.Z. | | Deposit date: | 2014-01-07 | | Release date: | 2014-08-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures and catalytic mechanism of the C-methyltransferase Coq5 provide insights into a key step of the yeast coenzyme Q synthesis pathway.
Acta Crystallogr.,Sect.D, 70, 2014
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4IVD
 | | JAK1 kinase (JH1 domain) in complex with compound 34 | | Descriptor: | 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Steffek, M. | | Deposit date: | 2013-01-22 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
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4J20
 | | X-ray structure of the cytochrome c-554 from chlorobaculum tepidum | | Descriptor: | Cytochrome c-555, HEME B/C, ISOPROPYL ALCOHOL, ... | | Authors: | Unno, M, Yu, L.J, Wang-otomo, Z.Y. | | Deposit date: | 2013-02-04 | | Release date: | 2013-10-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure analysis and characterization of the cytochrome c-554 from thermophilic green sulfur photosynthetic bacterium Chlorobaculum tepidum
Photosynth.Res., 118, 2013
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7RIC
 | | Griffithsin variant Y28W/Y68W/Y110W | | Descriptor: | Griffithsin | | Authors: | Zhao, G, Sun, J, Bewley, C.A. | | Deposit date: | 2021-07-19 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | C 3 -Symmetric Aromatic Core of Griffithsin Is Essential for Potent Anti-HIV Activity.
Acs Chem.Biol., 17, 2022
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7RID
 | | Griffithsin variant Y28A | | Descriptor: | Griffithsin | | Authors: | Zhao, G, Sun, J, Bewley, C.A. | | Deposit date: | 2021-07-19 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | C 3 -Symmetric Aromatic Core of Griffithsin Is Essential for Potent Anti-HIV Activity.
Acs Chem.Biol., 17, 2022
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6KKP
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1HZV
 | | DOMAIN SWING UPON HIS TO ALA MUTATION IN NITRITE REDUCTASE OF PSEUDOMONAS AERUGINOSA | | Descriptor: | HEME C, HEME D, NITRIC OXIDE, ... | | Authors: | Brown, K, Tegoni, M, Cambillau, C. | | Deposit date: | 2001-01-26 | | Release date: | 2001-09-26 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Domain swing upon His to Ala mutation in nitrite reductase of Pseudomonas aeruginosa.
J.Mol.Biol., 312, 2001
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1WVN
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2WJN
 | | Lipidic sponge phase crystal structure of photosynthetic reaction centre from Blastochloris viridis (high dose) | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Wohri, A.B, Wahlgren, W.Y, Malmerberg, E, Johansson, L.C, Neutze, R, Katona, G. | | Deposit date: | 2009-05-27 | | Release date: | 2009-09-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Lipidic sponge phase crystal structure of a photosynthetic reaction center reveals lipids on the protein surface.
Biochemistry, 48, 2009
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2R5P
 | | Crystal Structure Analysis of HIV-1 Subtype C Protease Complexed with Indinavir | | Descriptor: | CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, Protease, ... | | Authors: | Coman, R.M, Robbins, A.H, McKenna, R, Dunn, B.M. | | Deposit date: | 2007-09-04 | | Release date: | 2007-11-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Contribution of Naturally Occurring Polymorphisms in Altering the Biochemical and Structural Characteristics of HIV-1 Subtype C Protease
Biochemistry, 47, 2008
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