6C7Z
 
 | | Crystal structure of the Q108K:K40L:T51V:R58F mutant of human Cellular Retinol Binding Protein II in complex with synthetic Ligand Julolidine | | Descriptor: | (2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal, ACETATE ION, Retinol-binding protein 2 | | Authors: | Nosrati, M, Geiger, J.H. | | Deposit date: | 2018-01-23 | | Release date: | 2018-04-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | A Genetically Encoded Ratiometric pH Probe: Wavelength Regulation-Inspired Design of pH Indicators.
Chembiochem, 19, 2018
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19GS
 | | Glutathione s-transferase p1-1 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION, GLUTATHIONE, ... | | Authors: | Oakley, A.J, Lo Bello, M, Parker, M.W. | | Deposit date: | 1997-12-14 | | Release date: | 1998-12-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The ligandin (non-substrate) binding site of human Pi class glutathione transferase is located in the electrophile binding site (H-site).
J.Mol.Biol., 291, 1999
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6G3A
 | | Crystal structure of haspin F605T mutant in complex with 5-iodotubercidin | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, DIMETHYL SULFOXIDE, IODIDE ION, ... | | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-24 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Angew. Chem. Int. Ed. Engl., 57, 2018
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6G8B
 | | E. coli Aminopeptidase N solved by Native SAD from a dataset collected in 60 second with JUNGFRAU detector | | Descriptor: | Aminopeptidase N, DIMETHYL SULFOXIDE, SODIUM ION, ... | | Authors: | Leonarski, F, Olieric, V, Redford, S, Wang, M. | | Deposit date: | 2018-04-08 | | Release date: | 2018-08-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.374 Å) | | Cite: | Fast and accurate data collection for macromolecular crystallography using the JUNGFRAU detector.
Nat. Methods, 15, 2018
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1AH3
 | | ALDOSE REDUCTASE COMPLEXED WITH TOLRESTAT INHIBITOR | | Descriptor: | ALDOSE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT | | Authors: | Moras, D, Podjarny, A. | | Deposit date: | 1997-04-12 | | Release date: | 1998-04-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil.
Structure, 5, 1997
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1AH0
 | | PIG ALDOSE REDUCTASE COMPLEXED WITH SORBINIL | | Descriptor: | ALDOSE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SORBINIL | | Authors: | Moras, D, Podjarny, A.D. | | Deposit date: | 1997-04-11 | | Release date: | 1998-04-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil.
Structure, 5, 1997
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6C4G
 | | Plasmepsin V from Plasmodium vivax bound to a transition state mimetic (WEHI-601) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Czabotar, P.E, Hodder, A.N, Nguyen, W, Sleebs, B.E, Boddey, J.A, Cowman, A.F. | | Deposit date: | 2018-01-11 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Enhanced antimalarial activity of plasmepsin V inhibitors by modification of the P2position of PEXEL peptidomimetics.
Eur J Med Chem, 154, 2018
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6FS2
 | | MCL1 in complex with indole acid ligand | | Descriptor: | 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Hargreaves, D. | | Deposit date: | 2018-02-18 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
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6C9P
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5UEN
 | | Crystal structure of the human adenosine A1 receptor A1AR-bRIL in complex with the covalent antagonist DU172 at 3.2A resolution | | Descriptor: | 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride, Adenosine receptor A1,Soluble cytochrome b562,Adenosine receptor A1, OLEIC ACID | | Authors: | Glukhova, A, Thal, D.M, Nguyen, A.T, Vecchio, E.A, Jorg, M, Scammells, P.J, May, L.T, Sexton, P.M, Christopoulos, A. | | Deposit date: | 2017-01-03 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure of the Adenosine A1 Receptor Reveals the Basis for Subtype Selectivity.
Cell, 168, 2017
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6C9Z
 | | THE CRYSTAL STRUCTURE OF THE alpha-Glucosidase (GH 31) W169Y mutant FROM RUMINOCOCCUS OBEUM ATCC 29174 in complex with voglibose | | Descriptor: | (1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, Glycosyl hydrolase, family 31 | | Authors: | Tan, K, Tesar, C, Jedrzejczak, R, Joachimiak, A, Midwest Center for Macromolecular Research (MCMR) | | Deposit date: | 2018-01-29 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | THE CRYSTAL STRUCTURE OF THE alpha-Glucosidase (GH 31) W169Y mutant FROM RUMINOCOCCUS OBEUM ATCC 29174 in complex with voglibose
To Be Published
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5GIX
 | | Human serum albumin-Palmitic acid-Fe(Hn3piT)Cl2 | | Descriptor: | 14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaza-12$l^{3}-ferratetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2(7),3,5,8,13,16-heptaene, PALMITIC ACID, Serum albumin | | Authors: | Yang, F, Qi, J, Wang, T. | | Deposit date: | 2016-06-25 | | Release date: | 2017-07-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Developing Anticancer Ferric Prodrugs Based on the N-Donor Residues of Human Serum Albumin Carrier IIA Subdomain
J. Med. Chem., 59, 2016
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5U6C
 | | Crystal structure of the Mer kinase domain in complex with a macrocyclic inhibitor | | Descriptor: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase Mer | | Authors: | Gajiwala, K.S, Ferre, R.A. | | Deposit date: | 2016-12-07 | | Release date: | 2017-07-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase.
J. Biol. Chem., 292, 2017
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8AJ3
 | | X-ray structure of lysozyme obtained upon reaction with [VIVO(malt)2] (Structure A) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene, 8,8-bis($l^{1}-oxidanyl)-2,2'-dimethyl-8,8'-spirobi[3$l^{4},7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1(6),2,4-triene], ... | | Authors: | Paolillo, M, Merlino, A, Ferraro, G. | | Deposit date: | 2022-07-27 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Multiple and Variable Binding of Pharmacologically Active Bis(maltolato)oxidovanadium(IV) to Lysozyme.
Inorg.Chem., 61, 2022
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8PW6
 | | C respirasome from murine liver | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Vercellino, I, Sazanov, L.A. | | Deposit date: | 2023-07-19 | | Release date: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | SCAF1 drives the compositional diversity of mammalian respirasomes.
Nat.Struct.Mol.Biol., 2024
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6BKY
 | | Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2 | | Descriptor: | (2S)-2-hydroxybutanedioic acid, 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | Authors: | Jakob, C.G, Qiu, W. | | Deposit date: | 2017-11-09 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
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6BS2
 | | Tubulin-RB3_SLD-TTL in complex with heterocyclic pyrimidine compound 8b | | Descriptor: | 1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Kumar, G, Wang, Y, Li, W, White, S.W. | | Deposit date: | 2017-12-01 | | Release date: | 2018-06-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Heterocyclic-Fused Pyrimidines as Novel Tubulin Polymerization Inhibitors Targeting the Colchicine Binding Site: Structural Basis and Antitumor Efficacy.
J. Med. Chem., 61, 2018
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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
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5GTA
 | | 3D Crystal Structure of LsrB Bound to Furanosyl diester (R)-THMF, from Salmonella typhi | | Descriptor: | (2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran, Autoinducer 2-binding protein LsrB | | Authors: | Gopinath, S, Perumal, P, Rahul, R, Arockiasamy, A, SundaraBaalaji, N. | | Deposit date: | 2016-08-19 | | Release date: | 2017-08-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.998 Å) | | Cite: | 3D Crystal Structure of LsrB Bound to Furanosyl diester (R)-THMF, from Salmonella typhi
To Be Published
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6BPL
 | | E. coli MsbA in complex with LPS and inhibitor G907 | | Descriptor: | (2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 2-amino-2-deoxy-alpha-D-glucopyranose, ... | | Authors: | Ho, H, Koth, C.M, Payandeh, J. | | Deposit date: | 2017-11-23 | | Release date: | 2018-05-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.908 Å) | | Cite: | Structural basis for dual-mode inhibition of the ABC transporter MsbA.
Nature, 557, 2018
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5G67
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-Fluorophenethylamino)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine, CHLORIDE ION, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2016-06-18 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.
Biochemistry, 55, 2016
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8AGB
 | | Structure of yeast oligosaccharylransferase complex with lipid-linked oligosaccharide bound | | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ramirez, A.S, de Capitani, M, Pesciullesi, G, Kowal, J, Bloch, J.S, Irobalieva, R.N, Aebi, M, Reymond, J.L, Locher, K.P. | | Deposit date: | 2022-07-19 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-18 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Molecular basis for glycan recognition and reaction priming of eukaryotic oligosaccharyltransferase.
Nat Commun, 13, 2022
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5G68
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(2-(3-(3-Fluorophenyl(propylamino)methyl))quinolin-2- amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2016-06-18 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.
Biochemistry, 55, 2016
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5UER
 | | BRD4_BD2_A-1359930 | | Descriptor: | Bromodomain-containing protein 4, N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-06-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Complex structure of BRD4_BD2_A-1359930
To Be Published
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5TWY
 | | Structure of Maternal Embryonic Leucine Zipper Kinase | | Descriptor: | 2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide, Maternal embryonic leucine zipper kinase | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2016-11-15 | | Release date: | 2017-11-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
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