9JQ0
 
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6EEO
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-15 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.719 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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3KSL
 | | Structure of FPT bound to DATFP-DH-GPP | | Descriptor: | (2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate, Farnesyltransferase, CAAX box, ... | | Authors: | Hovlid, M.L, Edelstein, R.L, Henry, O, Ochocki, J, DeGraw, A, Lenevich, S, Talbot, T, Young, V, Hruza, A.W, Lopez-Gallego, F, Labello, N.P, Strickland, C.L, Schmidt-Dannert, C, Distefano, M.D. | | Deposit date: | 2009-11-23 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Synthesis, properties, and applications of diazotrifluropropanoyl-containing photoactive analogs of farnesyl diphosphate containing modified linkages for enhanced stability.
Chem.Biol.Drug Des., 75, 2010
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5CSN
 | | S100B-RSK1 crystal structure C | | Descriptor: | CALCIUM ION, Protein S100-B, Ribosomal protein S6 kinase alpha-1 | | Authors: | Gogl, G, Nyitray, L. | | Deposit date: | 2015-07-23 | | Release date: | 2015-11-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural Basis of Ribosomal S6 Kinase 1 (RSK1) Inhibition by S100B Protein: MODULATION OF THE EXTRACELLULAR SIGNAL-REGULATED KINASE (ERK) SIGNALING CASCADE IN A CALCIUM-DEPENDENT WAY.
J.Biol.Chem., 291, 2016
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6YA6
 | | Minimal construct of Cdc7-Dbf4 bound to XL413 | | Descriptor: | 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one, BORIC ACID, CHLORIDE ION, ... | | Authors: | Dick, S.D, Cherepanov, P. | | Deposit date: | 2020-03-11 | | Release date: | 2020-05-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase.
Structure, 28, 2020
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8QBY
 | | Respiratory complex I from Paracoccus denitrificans in MSP2N2 nanodiscs | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ... | | Authors: | Ivanov, B.S, Bridges, H.R, Hirst, J. | | Deposit date: | 2023-08-25 | | Release date: | 2024-09-11 | | Last modified: | 2025-03-26 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structure of the turnover-ready state of an ancestral respiratory complex I.
Nat Commun, 15, 2024
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7B1Q
 | | Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-25 | | Release date: | 2021-04-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
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8GDM
 | | Crystal structure of human cellular retinol binding protein 1 in complex with {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine | | Descriptor: | (1S)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(thiophen-2-yl)ethan-1-amine, Retinol-binding protein 1 | | Authors: | Plau, J, Golczak, M. | | Deposit date: | 2023-03-06 | | Release date: | 2023-10-04 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Nonretinoid Inhibitors of CRBP1: Structural and Dynamic Insights for Ligand-Binding Mechanisms.
Acs Chem.Biol., 18, 2023
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7SNO
 | | Structure of Bacple_01701(H214N), a 6-O-galactose porphyran sulfatase | | Descriptor: | 1,2-ETHANEDIOL, 6-O-sulfo-alpha-L-galactopyranose-(1-3)-beta-D-galactopyranose-(1-4)-6-O-sulfo-alpha-L-galactopyranose-(1-3)-beta-D-galactopyranose, Arylsulfatase, ... | | Authors: | Ulaganathan, T, Cygler, M. | | Deposit date: | 2021-10-28 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The porphyran degradation system of the human gut microbiota is complete, phylogenetically diverse and geographically structured across Asian populations
Biorxiv, 2023
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6JYZ
 | | Crystal structure of endogalactoceramidase | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ISOPROPYL ALCOHOL, ... | | Authors: | Liuqing, C, Yan, F. | | Deposit date: | 2019-04-29 | | Release date: | 2019-10-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure of an endogalactosylceramidase from Rhodococcus hoagii 103S reveals the molecular basis of its substrate specificity.
J.Struct.Biol., 208, 2019
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7B1P
 | | Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-25 | | Release date: | 2021-04-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
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6A3G
 | | Levoglucosan dehydrogenase, complex with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Putative dehydrogenase | | Authors: | Sugiura, M, Yamada, C, Arakawa, T, Fushinobu, S. | | Deposit date: | 2018-06-15 | | Release date: | 2018-09-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification, functional characterization, and crystal structure determination of bacterial levoglucosan dehydrogenase.
J. Biol. Chem., 293, 2018
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6HSO
 | | Crystal structure of the ternary complex of GephE-ADP-Glycine receptor derived peptide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione), ACETATE ION, ... | | Authors: | Kasaragod, V.B, Schindelin, H. | | Deposit date: | 2018-10-01 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Elucidating the Molecular Basis for Inhibitory Neurotransmission Regulation by Artemisinins.
Neuron, 101, 2019
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6EQ3
 | | MTH1 in complex with fragment 9 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION, [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol | | Authors: | Wiedmer, L, Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
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9C9O
 | | M. tuberculosis PKS13 acyltransferase (AT) domain in complex with SuFEx inhibitor CMX410 - reaction product | | Descriptor: | 4-({2,6-difluoro-4-[3-(methanesulfonamido)-1H-1,2,4-triazol-1-yl]phenyl}methoxy)phenyl hydrogen sulfate, PENTAETHYLENE GLYCOL, Polyketide synthase Pks13, ... | | Authors: | Krieger, I.V, Tang, S, Sacchetini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2024-06-14 | | Release date: | 2025-05-07 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | SuFEx-based antitubercular compound irreversibly inhibits Pks13.
Nature, 2025
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6EFX
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6Q9Q
 | | HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 13 AT 2.1A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide, GLYCEROL, ... | | Authors: | Kallen, J. | | Deposit date: | 2018-12-18 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
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7S4E
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6PVD
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6TG0
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21a | | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-11-14 | | Release date: | 2020-09-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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5XXO
 | | Crystal structure of mutant (D286N) GH3 beta-glucosidase from Bacteroides thetaiotaomicron in complex with sophorotriose | | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, Periplasmic beta-glucosidase, ... | | Authors: | Nakajima, M, Ishiguro, R, Tanaka, N, Abe, K, Maeda, T, Miyanaga, A, Takahash, Y, Sugimoto, N, Nakai, H, Taguchi, H. | | Deposit date: | 2017-07-04 | | Release date: | 2017-12-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Function and structure relationships of a beta-1,2-glucooligosaccharide-degrading beta-glucosidase.
FEBS Lett., 591, 2017
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8JAM
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4ZKR
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5DIE
 | | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoro-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol | | Descriptor: | (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | | Deposit date: | 2015-08-31 | | Release date: | 2016-05-04 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
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8GEY
 | | Crystal structure of human cellular retinol binding protein 1 in complex with 4-(hydroxymethyl)-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]piperidin-4-ol | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(hydroxymethyl)-1-(4-methoxy-5,6,7,8-tetrahydronaphthalene-1-sulfonyl)piperidin-4-ol, Retinol-binding protein 1 | | Authors: | Plau, J, Golczak, M. | | Deposit date: | 2023-03-07 | | Release date: | 2023-10-04 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of Nonretinoid Inhibitors of CRBP1: Structural and Dynamic Insights for Ligand-Binding Mechanisms.
Acs Chem.Biol., 18, 2023
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