4ZIP
 
 | | HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand) | | Descriptor: | CHLORIDE ION, GLYCEROL, N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-04-28 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands.
Bioorg.Med.Chem.Lett., 25, 2015
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5UPZ
 | | HIV-1 wild Type protease with GRL-0518A , an isophthalamide-derived P2-P3 ligand with the para-hydoxymethyl sulfonamide isostere as the P2' group | | Descriptor: | CHLORIDE ION, GLYCEROL, N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2017-02-05 | | Release date: | 2017-05-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex.
Bioorg. Med. Chem., 25, 2017
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4D1D
 | | STRUCTURE OF MHP1, A NUCLEOBASE-CATION-SYMPORT-1 FAMILY TRANSPORTER with the inhibitor 5-(2-naphthylmethyl)-L-hydantoin. | | Descriptor: | 5-(2-NAPHTHYLMETHYL)-D-HYDANTOIN, 5-(2-NAPHTHYLMETHYL)-L-HYDANTOIN, HYDANTOIN TRANSPORT PROTEIN, ... | | Authors: | Weyand, S, Brueckner, F, Geng, T, Drew, D, Iwata, S, Henderson, P.J.F, Cameron, A.D. | | Deposit date: | 2014-05-01 | | Release date: | 2014-07-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Molecular Mechanism of Ligand Recognition by Membrane Transport Protein, Mhp1.
Embo J., 33, 2014
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1U4S
 | | Plasmodium falciparum lactate dehydrogenase complexed with 2,6-naphthalenedisulphonic acid | | Descriptor: | L-lactate dehydrogenase, NAPHTHALENE-2,6-DISULFONIC ACID | | Authors: | Conners, R, Cameron, A, Read, J, Schambach, F, Sessions, R.B, Brady, R.L. | | Deposit date: | 2004-07-26 | | Release date: | 2005-06-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mapping the binding site for gossypol-like inhibitors of Plasmodium falciparum lactate dehydrogenase.
Mol.Biochem.Parasitol., 142, 2005
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6RTJ
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1-[(dimethylamino)methyl]-2-naphthol at 1 hour of soaking | | Descriptor: | 1-[(dimethylamino)methyl]naphthalen-2-ol, CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Angelucci, F, Silvestri, I, Fata, F, Williams, D.L. | | Deposit date: | 2019-05-24 | | Release date: | 2020-01-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ectopic suicide inhibition of thioredoxin glutathione reductase.
Free Radic Biol Med, 147, 2020
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5GT3
 | | Crystal structure of nucleosome particle in the presence of human testis-specific histone variant, hTh2b | | Descriptor: | CHLORIDE ION, DNA (146-MER), Histone H2A type 1-D, ... | | Authors: | Kumarevel, T, Sivaraman, P. | | Deposit date: | 2016-08-18 | | Release date: | 2017-02-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Structural analyses of the nucleosome complexes with human testis-specific histone variants, hTh2a and hTh2b
Biophys. Chem., 221, 2017
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5TLZ
 | | Fructose-1,6-bisphosphate aldolase from rabbit muscle in complex with the inhibitor naphthalene 2,6-bisphosphate | | Descriptor: | Fructose-bisphosphate aldolase A, GLYCEROL, naphthalene-2,6-diyl bis[dihydrogen (phosphate)] | | Authors: | Heron, P.W, Sygusch, J. | | Deposit date: | 2016-10-12 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Bisphosphonate Inhibitors of Mammalian Glycolytic Aldolase.
J.Med.Chem., 61, 2018
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3EE5
 | | Crystal structure of human M340H-Beta1,4-Galactosyltransferase-I (M340H-B4GAL-T1) in complex with GLCNAC-Beta1,3-Gal-Beta-Naphthalenemethanol | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose, ... | | Authors: | Ramakrishnan, B, Qasba, P.K. | | Deposit date: | 2008-09-04 | | Release date: | 2009-01-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Deoxygenated Disaccharide Analogs as Specific Inhibitors of {beta}1-4-Galactosyltransferase 1 and Selectin-mediated Tumor Metastasis
J.Biol.Chem., 284, 2009
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6AWW
 | | Structure of PR 10 Allergen Ara h 8.01 in complex with 3-Hydroxy-2-naphthoic acid | | Descriptor: | 3-hydroxynaphthalene-2-carboxylic acid, Ara h 8 allergen, SODIUM ION | | Authors: | Offermann, L.R, Yarbrough, J, McBride, J, Hurlburt, B.K, Maleki, S.J, Pote, S.S, Chruszcz, M. | | Deposit date: | 2017-09-06 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of PR-10 Allergen Ara h 8.01.
To Be Published
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1U5A
 | | Plasmodium falciparum lactate dehydrogenase complexed with 3,5-dihydroxy-2-naphthoic acid | | Descriptor: | 3,7-DIHYDROXY-2-NAPHTHOIC ACID, L-lactate dehydrogenase | | Authors: | Conners, R, Cameron, A, Read, J, Schambach, F, Sessions, R.B, Brady, R.L. | | Deposit date: | 2004-07-27 | | Release date: | 2005-06-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mapping the binding site for gossypol-like inhibitors of Plasmodium falciparum lactate dehydrogenase.
Mol.Biochem.Parasitol., 142, 2005
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1U5C
 | | Plasmodium falciparum lactate dehydrogenase complexed with 3,7-dihydroxynaphthalene-2-carboxylic acid and NAD+ | | Descriptor: | 3,7-DIHYDROXY-2-NAPHTHOIC ACID, L-lactate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Conners, R, Cameron, A, Read, J, Schambach, F, Sessions, R.B, Brady, R.L. | | Deposit date: | 2004-07-27 | | Release date: | 2005-06-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Mapping the binding site for gossypol-like inhibitors of Plasmodium falciparum lactate dehydrogenase.
Mol.Biochem.Parasitol., 142, 2005
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1U4O
 | | Plasmodium falciparum lactate dehydrogenase complexed with 2,6-naphthalenedicarboxylic acid | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2,6-DICARBOXYNAPHTHALENE, L-lactate dehydrogenase | | Authors: | Conners, R, Cameron, A, Read, J, Schambach, F, Sessions, R.B, Brady, R.L. | | Deposit date: | 2004-07-26 | | Release date: | 2005-06-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mapping the binding site for gossypol-like inhibitors of Plasmodium falciparum lactate dehydrogenase.
Mol.Biochem.Parasitol., 142, 2005
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2KY7
 | | NMR Structural Studies on the Covalent DNA Binding of a Pyrrolobenzodiazepine-Naphthalimide Conjugate | | Descriptor: | 2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione, 5'-D(*AP*AP*CP*AP*AP*TP*TP*GP*TP*T)-3' | | Authors: | Rettig, M, Langel, W, Kamal, A, Weisz, K. | | Deposit date: | 2010-05-17 | | Release date: | 2010-06-02 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | NMR structural studies on the covalent DNA binding of a pyrrolobenzodiazepine-naphthalimide conjugate
Org.Biomol.Chem., 8, 2010
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7S0U
 | | PRMT5/MEP50 crystal structure with MTA and phthalazinone fragment bound | | Descriptor: | 1,2-ETHANEDIOL, 4-(aminomethyl)phthalazin-1(2H)-one, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | | Deposit date: | 2021-08-31 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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7S1Q
 | | PRMT5/MEP50 crystal structure with MTA and a phthalazinone inhibitor bound (Compound 9) | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | | Deposit date: | 2021-09-02 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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4N3E
 | | Crystal structure of Hyp-1, a St John's wort PR-10 protein, in complex with 8-anilino-1-naphthalene sulfonate (ANS) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8-ANILINO-1-NAPHTHALENE SULFONATE, Phenolic oxidative coupling protein, ... | | Authors: | Sliwiak, J, Dauter, Z, Mccoy, A.J, Read, R.J, Jaskolski, M. | | Deposit date: | 2013-10-07 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Likelihood-based molecular-replacement solution for a highly pathological crystal with tetartohedral twinning and sevenfold translational noncrystallographic symmetry.
Acta Crystallogr.,Sect.D, 70, 2014
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3I64
 | | Crystal structure of an O-methyltransferase (NcsB1) from neocarzinostatin biosynthesis in complex with S-adenosyl-L-homocysteine (SAH) and 1,4-dihydroxy-2-naphthoic acid (DHN) | | Descriptor: | 1,4-dihydroxy-2-naphthoic acid, GLYCEROL, O-methyltransferase, ... | | Authors: | Cooke, H.A, Bruner, S.D. | | Deposit date: | 2009-07-06 | | Release date: | 2009-09-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Molecular basis of substrate promiscuity for the SAM-dependent O-methyltransferase NcsB1, involved in the biosynthesis of the enediyne antitumor antibiotic neocarzinostatin.
Biochemistry, 48, 2009
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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
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7BNC
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7UNO
 | | Thiol-disulfide oxidoreductase TsdA, C129S mutant, from Corynebacterium diphtheriae | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, TRIETHYLENE GLYCOL, ... | | Authors: | Osipiuk, J, Reardon-Robinson, M, Nguyen, M.T, Sanchez, B, Ton-That, H, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2022-04-11 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Thiol-disulfide oxidoreductase in Corynebacterium diphtheriae
To Be Published
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7LOE
 | | T4 lysozyme mutant L99A in complex with 1-fluoranylnaphthalene | | Descriptor: | 1-fluoranylnaphthalene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7NN4
 | | Crystal structure of Mycobacterium tuberculosis ArgD with prosthetic group pyridoxal 5'-phosphate and 3-hydroxy-2-naphthoic acid. | | Descriptor: | 3-hydroxynaphthalene-2-carboxylic acid, Acetylornithine aminotransferase, NITRATE ION | | Authors: | Gupta, P, Mendes, V, Blundell, T.L. | | Deposit date: | 2021-02-24 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
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6T6R
 | | Human endoplasmic reticulum aminopeptidase 1 (ERAP1) in complex with (4aR,5S,6R,8S,8aR)-5-(2-(Furan-3-yl)ethyl)-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid | | Descriptor: | (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid, 1,2-ETHANEDIOL, D-MALATE, ... | | Authors: | Rowland, P. | | Deposit date: | 2019-10-18 | | Release date: | 2020-03-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Targeting the Regulatory Site of ER Aminopeptidase 1 Leads to the Discovery of a Natural Product Modulator of Antigen Presentation.
J.Med.Chem., 63, 2020
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4P5D
 | | CRYSTAL STRUCTURE OF RAT DNPH1 (RCL) WITH 6-NAPHTHYL-PURINE-RIBOSIDE-MONOPHOSPHATE | | Descriptor: | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1, 6-(naphthalen-2-yl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine, SULFATE ION | | Authors: | Padilla, A, Labesse, G, Kaminski, P.A. | | Deposit date: | 2014-03-16 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | 6-(Hetero)Arylpurine nucleotides as inhibitors of the oncogenic target DNPH1: Synthesis, structural studies and cytotoxic activities.
Eur.J.Med.Chem., 85C, 2014
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3B4Q
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