5ANU
 
 | | MTH1 in complex with compound 15 | | Descriptor: | 13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, DIMETHYL SULFOXIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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4WWW
 | | Crystal structure of the E. coli ribosome bound to CEM-101 | | Descriptor: | (3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-methoxy-3a ,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside, 16S rRNA, 23S rRNA, ... | | Authors: | Dunkle, J.A, Zhang, W, Cate, J.H.D, Mankin, A.S. | | Deposit date: | 2014-11-12 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Binding and action of CEM-101, a new fluoroketolide antibiotic that inhibits protein synthesis.
Antimicrob. Agents Chemother., 54, 2010
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4V62
 | | Crystal Structure of cyanobacterial Photosystem II | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Guskov, A, Gabdulkhakov, A, Kern, J, Broser, M, Zouni, A, Saenger, W. | | Deposit date: | 2008-01-17 | | Release date: | 2014-07-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Cyanobacterial photosystem II at 2.9-A resolution and the role of quinones, lipids, channels and chloride
Nat.Struct.Mol.Biol., 16, 2009
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4WVD
 | | Identification of a novel FXR ligand that regulates metabolism | | Descriptor: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, Bile acid receptor, FORMIC ACID, ... | | Authors: | Wang, R, Li, Y. | | Deposit date: | 2014-11-05 | | Release date: | 2015-02-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The antiparasitic drug ivermectin is a novel FXR ligand that regulates metabolism.
Nat Commun, 4, 2013
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4RN0
 | | Crystal structure of S39D HDAC8 in complex with a largazole analogue. | | Descriptor: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione, GLYCEROL, Histone deacetylase 8, ... | | Authors: | Decroos, C, Christianson, D.W. | | Deposit date: | 2014-10-22 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.761 Å) | | Cite: | Variable Active Site Loop Conformations Accommodate the Binding of Macrocyclic Largazole Analogues to HDAC8.
Biochemistry, 54, 2015
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4U55
 | | Crystal structure of Cryptopleurine bound to the yeast 80S ribosome | | Descriptor: | (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline, 18S ribosomal RNA, 25S ribosomal RNA, ... | | Authors: | Garreau de Loubresse, N, Prokhorova, I, Yusupova, G, Yusupov, M. | | Deposit date: | 2014-07-24 | | Release date: | 2014-10-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis for the inhibition of the eukaryotic ribosome.
Nature, 513, 2014
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7ALR
 | | Crystal structure of TD1-gatorbulin1 complex | | Descriptor: | (2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide, Designed Ankyrin Repeat Protein (DARPIN) D1, GLYCEROL, ... | | Authors: | Oliva, M.A, Diaz, J.F. | | Deposit date: | 2020-10-07 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Gatorbulin-1, a distinct cyclodepsipeptide chemotype, targets a seventh tubulin pharmacological site.
Proc.Natl.Acad.Sci.USA, 118, 2021
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3C7X
 | | Hemopexin-like domain of matrix metalloproteinase 14 | | Descriptor: | CHLORIDE ION, Matrix metalloproteinase-14, SODIUM ION | | Authors: | Tochowicz, A, Itoh, Y, Maskos, K, Bode, W, Goettig, P. | | Deposit date: | 2008-02-08 | | Release date: | 2009-02-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The dimer interface of the membrane type 1 matrix metalloproteinase hemopexin domain: crystal structure and biological functions
J.Biol.Chem., 286, 2011
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3DUI
 | | Crystal structure of the oxidized CG-1B: an adhesion/growth-regulatory lectin from chicken | | Descriptor: | BETA-MERCAPTOETHANOL, Beta-galactoside-binding lectin | | Authors: | Romero, A, Lopez-Lucendo, M.I.F, Solis, D, Gabius, H.-J. | | Deposit date: | 2008-07-17 | | Release date: | 2009-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Homodimeric chicken galectin CG-1B (C-14): Crystal structure and detection of unique redox-dependent shape changes involving inter- and intrasubunit disulfide bridges by gel filtration, ultracentrifugation, site-directed mutagenesis, and peptide mass fingerprinting
J.Mol.Biol., 386, 2009
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1WCM
 | | Complete 12-Subunit RNA Polymerase II at 3.8 Angstrom | | Descriptor: | DNA-DIRECTED RNA POLYMERASE II 13.6 KDA POLYPEPTIDE, DNA-DIRECTED RNA POLYMERASE II 14.2 KDA POLYPEPTIDE, DNA-DIRECTED RNA POLYMERASE II 19 KD POLYPEPTIDE, ... | | Authors: | Armache, K.-J, Mitterweger, S, Meinhart, A, Cramer, P. | | Deposit date: | 2004-11-17 | | Release date: | 2004-12-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Structures of Complete RNA Polymerase II and its Subcomplex,Rpb4/7
J.Biol.Chem., 280, 2005
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5E0G
 | | 1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (17-mer) inhibitor | | Descriptor: | (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate, CHLORIDE ION, Norovirus 3C-like protease | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Weerawarna, P.M, Kim, Y, Kankanamalage, A.C.G, Damalanka, V.C, Lushington, G.H, Alliston, K.R, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2015-09-28 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
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7LXL
 | | Crystal structure of human CYP3A4 bound to the testosterone dimer | | Descriptor: | 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2021-03-04 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Innovative C 2 -symmetric testosterone and androstenedione dimers: Design, synthesis, biological evaluation on prostate cancer cell lines and binding study to recombinant CYP3A4.
Eur.J.Med.Chem., 220, 2021
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6P2J
 | | Dimeric structure of ACAT1 | | Descriptor: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name), Sterol O-acyltransferase 1 | | Authors: | Yan, N, Qian, H.W. | | Deposit date: | 2019-05-21 | | Release date: | 2020-05-20 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis for catalysis and substrate specificity of human ACAT1.
Nature, 581, 2020
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6PIV
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-7 (NR03-77) | | Descriptor: | (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, 1,2-ETHANEDIOL, NS3/4A protease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2019-06-27 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
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6PJ0
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-5 (NR01-97) | | Descriptor: | 1,2-ETHANEDIOL, 1-ethylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, NS3/4 Aprotease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2019-06-27 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
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6P2P
 | | Tetrameric structure of ACAT1 | | Descriptor: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name), Sterol O-acyltransferase 1 | | Authors: | Yan, N, Qian, H.W. | | Deposit date: | 2019-05-21 | | Release date: | 2020-05-20 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for catalysis and substrate specificity of human ACAT1.
Nature, 581, 2020
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6PIW
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6PJ1
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-4(AJ-74) | | Descriptor: | 1,2-ETHANEDIOL, 1-methylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, NS3/4A protease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2019-06-27 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
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6PIZ
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-1 (NR02-24) | | Descriptor: | 1,2-ETHANEDIOL, 1-methylcyclopropyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, GLYCEROL, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2019-06-27 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
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7OY8
 | | Cryo-EM structure of the Rhodospirillum rubrum RC-LH1 complex | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, 2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione, ... | | Authors: | Qian, P, Croll, T.I, Castro, H.P, Moriarty, N.W, sader, K, Hunter, C.N. | | Deposit date: | 2021-06-23 | | Release date: | 2021-09-22 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Cryo-EM structure of the Rhodospirillum rubrum RC-LH1 complex at 2.5 angstrom.
Biochem.J., 478, 2021
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8E32
 | | E. coli 50S ribosome bound to compound streptogramin analogs SA1 and SB1 | | Descriptor: | (3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-yn-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | Deposit date: | 2022-08-16 | | Release date: | 2023-06-28 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.35 Å) | | Cite: | Potential for clicked streptogramin analogs
To Be Published
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8X73
 | | Crystal structure of Peroxiredoxin I in complex with compound 19-069 | | Descriptor: | Peroxiredoxin-1, methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2023-11-22 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors.
J.Med.Chem., 67, 2024
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8X71
 | | Crystal structure of Peroxiredoxin I in complex with compound 19-064 | | Descriptor: | Peroxiredoxin-1, methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2023-11-22 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors.
J.Med.Chem., 67, 2024
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1KB9
 | | YEAST CYTOCHROME BC1 COMPLEX | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL, 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL, ... | | Authors: | Lange, C, Nett, J.H, Trumpower, B.L, Hunte, C. | | Deposit date: | 2001-11-05 | | Release date: | 2002-09-18 | | Last modified: | 2011-08-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | SPECIFIC ROLES OF PROTEIN-PHOSPHOLIPID INTERACTIONS IN THE YEAST CYTOCHROME BC1 COMPLEX STRUCTURE
EMBO J., 20, 2001
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8ERA
 | | RMC-5552 in complex with mTORC1 and FKBP12 | | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | | Authors: | Tomlinson, A.C.A, Yano, J.K. | | Deposit date: | 2022-10-11 | | Release date: | 2022-12-28 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
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