6P7K
| Structure of HMG-CoA reductase from Burkholderia cenocepacia | Descriptor: | 3-hydroxy-3-methylglutaryl coenzyme A reductase, ADENOSINE-5'-DIPHOSPHATE, COENZYME A | Authors: | Walker, A.M, Peacock, R.B, Hicks, C.W, Dewing, S.M, Lewis, K.M, Abboud, J, Stewart, S.W.A, Kang, C, Watson, J.M. | Deposit date: | 2019-06-05 | Release date: | 2020-04-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.722 Å) | Cite: | Structural and Functional Characterization of Dynamic Oligomerization in Burkholderia cenocepacia HMG-CoA Reductase. Biochemistry, 58, 2019
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2KQD
| First PBZ domain of human APLF protein in complex with ribofuranosyladenosine | Descriptor: | ADENOSINE, Aprataxin and PNK-like factor, ZINC ION, ... | Authors: | Neuhaus, D, Eustermann, S, Brockmann, C, Yang, J. | Deposit date: | 2009-11-04 | Release date: | 2010-01-19 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution structures of the two PBZ domains from human APLF and their interaction with poly(ADP-ribose). Nat.Struct.Mol.Biol., 17, 2010
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6ESN
| Ligand complex of RORg LBD | Descriptor: | (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, ... | Authors: | Xue, Y, Aagaard, A, Narjes, F. | Deposit date: | 2017-10-23 | Release date: | 2018-08-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design. J. Med. Chem., 61, 2018
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6OZB
| Crystal structure of the phycoerythrobilin-bound GAF domain from a cyanobacterial phytochrome | Descriptor: | PHYCOERYTHROBILIN, Two-component sensor histidine kinase | Authors: | Heewhan, S, Xiaoli, Z, Yafang, S, Zhong, R, Wolfgang, G, Kai, H.Z, Xiaojing, Y. | Deposit date: | 2019-05-15 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The interplay between chromophore and protein determines the extended excited state dynamics in a single-domain phytochrome. Proc.Natl.Acad.Sci.USA, 117, 2020
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6OZU
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6P01
| Apo structure of the E52D mutant of ANT-4 | Descriptor: | CHLORIDE ION, GLYCEROL, Kanamycin nucleotidyltransferase, ... | Authors: | Selvaraj, B, Cuneo, M.J. | Deposit date: | 2019-05-16 | Release date: | 2020-01-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | "Catch and Release": a Variation of the Archetypal Nucleotidyl Transfer Reaction Acs Catalysis, 10, 2020
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6P0M
| Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds. | Descriptor: | 4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Ghozayel, M.K, Xu, D, Meroueh, S.O. | Deposit date: | 2019-05-17 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases. Proc.Natl.Acad.Sci.USA, 117, 2020
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6F1X
| Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative) | Descriptor: | 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | Deposit date: | 2017-11-23 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
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7RT5
| Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound | Descriptor: | 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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3KGP
| Crystal Structures of Urokinase-type Plasminogen Activator in Complex with 4-(Aminomethyl) Benzoic Acid and 4-(Aminomethyl-phenyl)-methanol | Descriptor: | 4-(aminomethyl)benzoic acid, SULFATE ION, Urokinase-type plasminogen activator | Authors: | Jiang, L.-G, Zhao, G.-X, Bian, X.-B, Yuan, C, Huang, Z.-X, Huang, M.-D. | Deposit date: | 2009-10-29 | Release date: | 2009-12-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal Structures of Urokinase-type Plasminogen Activator in Complex with 4-(Aminomethyl) Benzoic Acid and 4-(Aminomethyl-phenyl)-methanol CHIN.J.STRUCT.CHEM., 28, 2009
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6P1Z
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6PAS
| Inactive State of Manduca sexta soluble guanylate cyclase | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Soluble guanylyl cyclase alpha-1 subunit, Soluble guanylyl cyclase beta-1 subunit | Authors: | Yokom, A.L, Horst, B.G, Marletta, M.A, Hurley, J.H. | Deposit date: | 2019-06-11 | Release date: | 2019-10-23 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (5.1 Å) | Cite: | Allosteric activation of the nitric oxide receptor soluble guanylate cyclase mapped by cryo-electron microscopy. Elife, 8, 2019
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4XI8
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7RT3
| Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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6PBE
| ZINC17988990-bound TRPV5 in nanodiscs | Descriptor: | (4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate, Transient receptor potential cation channel subfamily V member 5 | Authors: | Hughes, T.E.T, Rosario, J.S.D, Kapoor, A, Yazici, A.T, Fluck, E.C, Filizola, M, Rohacs, T, Moiseenkova-Bell, V.Y. | Deposit date: | 2019-06-13 | Release date: | 2019-11-06 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.78 Å) | Cite: | Structure-based characterization of novel TRPV5 inhibitors. Elife, 8, 2019
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6F41
| RNA Polymerase III initially transcribing complex | Descriptor: | DNA-directed RNA polymerase III subunit RPC1, DNA-directed RNA polymerase III subunit RPC10, DNA-directed RNA polymerase III subunit RPC2, ... | Authors: | Vorlaender, M.K, Khatter, H, Wetzel, R, Hagen, W.J.H, Mueller, C.W. | Deposit date: | 2017-11-29 | Release date: | 2018-01-17 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Molecular mechanism of promoter opening by RNA polymerase III. Nature, 553, 2018
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3KHH
| Dpo4 extension ternary complex with a C base opposite the 2-aminofluorene-guanine [AF]G lesion | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 2-AMINOFLUORENE, 5'-D(*CP*CP*TP*A*AP*CP*GP*CP*TP*AP*CP*CP*AP*TP*CP*CP*AP*AP*CP*C)-3', ... | Authors: | Rechkoblit, O, Malinina, L, Patel, D.J. | Deposit date: | 2009-10-30 | Release date: | 2010-02-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mechanism of error-free and semitargeted mutagenic bypass of an aromatic amine lesion by Y-family polymerase Dpo4. Nat.Struct.Mol.Biol., 17, 2010
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7RT1
| Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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6PC0
| Crystal structure of Helicobacter pylori PPX/GppA | Descriptor: | (2S)-2-hydroxybutanedioic acid, 1,2-ETHANEDIOL, D-MALATE, ... | Authors: | Song, H, Wang, C, Shaw, G.X, Ji, X. | Deposit date: | 2019-06-15 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure and activity of PPX/GppA homologs from Escherichia coli and Helicobacter pylori. Febs J., 287, 2020
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6F67
| Crystal structure of glutathione transferase Omega 3S from Trametes versicolor in complex with 3,4-Dihydroxybenzophenone | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, [3,4-bis(oxidanyl)phenyl]-phenyl-methanone, ... | Authors: | Schwartz, M, Favier, F, Didierjean, C. | Deposit date: | 2017-12-05 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.398 Å) | Cite: | Molecular recognition of wood polyphenols by phase II detoxification enzymes of the white rot Trametes versicolor. Sci Rep, 8, 2018
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7S7H
| Complex structure of Methane monooxygenase hydroxylase and regulatory subunit DBL2 | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, Methane monooxygenase beta chain, ... | Authors: | Johns, J.C, Banerjee, R, Semonis, M.M, Shi, K, Aihara, H, Lipscomb, J.D. | Deposit date: | 2021-09-16 | Release date: | 2021-12-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | X-ray Crystal Structures of Methane Monooxygenase Hydroxylase Complexes with Variants of Its Regulatory Component: Correlations with Altered Reaction Cycle Dynamics. Biochemistry, 61, 2022
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6PC9
| Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6 | Descriptor: | 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-17 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
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6P3Y
| Crystal Structure of Full Length APOBEC3G E/Q (pH 7.4) | Descriptor: | Apolipoprotein B mRNA editing enzyme, catalytic peptide-like 3G, ZINC ION | Authors: | Yang, H.J, Li, S.X, Chen, X.S. | Deposit date: | 2019-05-25 | Release date: | 2020-02-12 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Understanding the structural basis of HIV-1 restriction by the full length double-domain APOBEC3G. Nat Commun, 11, 2020
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6PCO
| Mechanism for regulation of DNA binding of Bordetella bronchiseptica BpsR by 6-hydroxynicotinic acid | Descriptor: | 1,4-BUTANEDIOL, MarR-family transcriptional regulator | Authors: | Booth, W.T, Davis, R.R, Deora, R, Hollis, T. | Deposit date: | 2019-06-17 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structural mechanism for regulation of DNA binding of BpsR, a Bordetella regulator of biofilm formation, by 6-hydroxynicotinic acid. Plos One, 14, 2019
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7RT2
| Crystal Structure of KRAS G12D with compound 25 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | Descriptor: | 1,2-ETHANEDIOL, 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GLYCEROL, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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