2EW5
 
 | | Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor | | Descriptor: | 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE, COBALT (II) ION, peptide deformylase | | Authors: | Cai, J. | | Deposit date: | 2005-11-02 | | Release date: | 2006-10-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation
Protein Sci., 15, 2006
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2E3Q
 | | Crystal structure of CERT START domain in complex with C18-ceramide (P212121) | | Descriptor: | DIMETHYL SULFOXIDE, Lipid-transfer protein CERT, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE | | Authors: | Kudo, N, Kumagai, K, Wakatsuki, S, Nishijima, M, Hanada, K, Kato, R. | | Deposit date: | 2006-11-28 | | Release date: | 2007-12-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structural basis for specific lipid recognition by CERT responsible for nonvesicular trafficking of ceramide.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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1R1K
 | | Crystal structure of the ligand-binding domains of the heterodimer EcR/USP bound to ponasterone A | | Descriptor: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, Ecdysone receptor, L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE, ... | | Authors: | Billas, I.M.L, Iwema, T, Garnier, J.-M, Mitschler, A, Rochel, N, Moras, D, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2003-09-24 | | Release date: | 2003-11-18 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural adaptability in the ligand-binding pocket of the ecdysone hormone receptor.
Nature, 426, 2003
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2HXZ
 | | Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor (Hexagonal spacegroup) | | Descriptor: | Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE, SULFATE ION | | Authors: | Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A. | | Deposit date: | 2006-08-04 | | Release date: | 2006-10-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
J.Med.Chem., 49, 2006
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2E76
 | | Crystal Structure of the Cytochrome b6f Complex with tridecyl-stigmatellin (TDS) from M.laminosus | | Descriptor: | (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN-4-ONE, ... | | Authors: | Cramer, W.A, Yamashita, E, Zhang, H. | | Deposit date: | 2007-01-05 | | Release date: | 2007-06-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.41 Å) | | Cite: | Structure of the Cytochrome b(6)f Complex: Quinone Analogue Inhibitors as Ligands of Heme c(n)
J.Mol.Biol., 370, 2007
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2E3N
 | | Crystal structure of CERT START domain in complex with C6-ceramide (P212121) | | Descriptor: | Lipid-transfer protein CERT, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXANAMIDE | | Authors: | Kudo, N, Kumagai, K, Wakatsuki, S, Nishijima, M, Hanada, K, Kato, R. | | Deposit date: | 2006-11-28 | | Release date: | 2007-12-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural basis for specific lipid recognition by CERT responsible for nonvesicular trafficking of ceramide.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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2D2C
 | | Crystal Structure Of Cytochrome B6F Complex with DBMIB From M. Laminosus | | Descriptor: | (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE, Apocytochrome f, ... | | Authors: | Yan, J, Kurisu, G, Cramer, W.A. | | Deposit date: | 2005-09-07 | | Release date: | 2005-12-13 | | Last modified: | 2014-02-26 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Intraprotein transfer of the quinone analogue inhibitor 2,5-dibromo-3-methyl-6-isopropyl-p-benzoquinone in the cytochrome b6f complex
Proc.Natl.Acad.Sci.USA, 103, 2006
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2I78
 | | Crystal structure of human dipeptidyl peptidase IV (DPP IV) complexed with ABT-341, a cyclohexene-constrained phenethylamine inhibitor | | Descriptor: | (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE, Dipeptidyl peptidase IV | | Authors: | Longenecker, K.L, Pei, Z, Li, X. | | Deposit date: | 2006-08-30 | | Release date: | 2007-10-09 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Cyclohexene-constrained Phenethylamine ABT-341, a Highly Potent, Selective, Orally Bioavailable, Safe and Potential Next-generation Dipeptidyl Peptidase IV Inhibitor for the Treatment of Type 2 Diabetes
To be Published
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6T5U
 | | KRasG12C ligand complex | | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Phillips, C. | | Deposit date: | 2019-10-17 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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7OMF
 | | Structure of a minimal SF3B core in complex with sudemycin D6 (form I) | | Descriptor: | PHD finger-like domain-containing protein 5A, Splicing factor 3B subunit 1, Splicing factor 3B subunit 3, ... | | Authors: | Cretu, C, Pena, V. | | Deposit date: | 2021-05-21 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis of intron selection by U2 snRNP in the presence of covalent inhibitors.
Nat Commun, 12, 2021
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6N3P
 | | Crosslinked AcpP=FabZ complex from E. coli Type II FAS | | Descriptor: | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ, Acyl carrier protein, N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide | | Authors: | Smith, J.L, Dodge, G.J. | | Deposit date: | 2018-11-15 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and dynamical rationale for fatty acid unsaturation inEscherichia coli.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6N8X
 | | Hsp90-alpha bound to PU-11-trans | | Descriptor: | 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine, Heat shock protein HSP 90-alpha | | Authors: | Huck, J.D, Que, N.L.S, Gewirth, D.T. | | Deposit date: | 2018-11-30 | | Release date: | 2019-07-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.49484479 Å) | | Cite: | Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.
Proteins, 87, 2019
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6NCF
 | | The structure of Stable-5-Lipoxygenase bound to AKBA | | Descriptor: | (3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid, Arachidonate 5-lipoxygenase, FE (II) ION | | Authors: | Newcomer, M.E, Gilbert, N.C, Neau, D.B. | | Deposit date: | 2018-12-11 | | Release date: | 2020-05-13 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (2.871 Å) | | Cite: | Structural and mechanistic insights into 5-lipoxygenase inhibition by natural products.
Nat.Chem.Biol., 16, 2020
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7OM5
 | | Anti-EGFR nanobody EgB4 | | Descriptor: | GLYCEROL, Nanobody EgB4, ZINC ION | | Authors: | Zeronian, M.R, Janssen, B.J.C. | | Deposit date: | 2021-05-21 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structural insights into the non-inhibitory mechanism of the anti-EGFR EgB4 nanobody.
Bmc Mol Cell Biol, 23, 2022
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7OM4
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6NT3
 | | Cryo-EM structure of a human-cockroach hybrid Nav channel. | | Descriptor: | (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Clairfeuille, T, Rohou, A, Payandeh, J. | | Deposit date: | 2019-01-28 | | Release date: | 2019-02-20 | | Last modified: | 2021-08-25 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-EM structures of a human-cockroach hybrid Nav channel in the presence and absence of the alpha-scorpion toxin AaH2.
Science, 2019
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6O04
 | | M.tb MenD IntII bound with Inhibitor | | Descriptor: | (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl (phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid, 1,4-dihydroxy-2-naphthoic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, ... | | Authors: | Johnston, J.M, Bashiri, G, Bulloch, E.M, Jirgis, E.M.N, Nigon, L.V, Chuang, H, Baker, E.N. | | Deposit date: | 2019-02-15 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Allosteric regulation of menaquinone (vitamin K2) biosynthesis in the human pathogenMycobacterium tuberculosis.
J.Biol.Chem., 295, 2020
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6NKM
 | | Structure of PhqE D166N Reductase/Diels-Alderase from Penicillium fellutanum in complex with NADP+ and substrate | | Descriptor: | 3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Short chain dehydrogenase | | Authors: | Newmister, S.A, Dan, Q, Smith, J.L, Sherman, D.H. | | Deposit date: | 2019-01-07 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.896 Å) | | Cite: | Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Nat.Chem., 11, 2019
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7OVO
 | | Heterodimeric murine tRNA-guanine transglycosylase in complex with queuine | | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase accessory subunit 2, ... | | Authors: | Sebastiani, M, Heine, A, Reuter, K. | | Deposit date: | 2021-06-15 | | Release date: | 2022-06-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.
Acs Chem.Biol., 17, 2022
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7OWZ
 | | Heterodimeric murine tRNA-guanine transglycosylase in complex with queuine and in the presence of Anderson-Evans type (TEW) and Strandberg type polyoxometalate (POM) | | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, 6-tungstotellurate(VI), Queuine tRNA-ribosyltransferase accessory subunit 2, ... | | Authors: | Sebastiani, M, Heine, A, Reuter, K. | | Deposit date: | 2021-06-21 | | Release date: | 2022-07-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.
Acs Chem.Biol., 17, 2022
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6UL0
 | | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 4 | | Descriptor: | 4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | | Authors: | Lesburg, C.A. | | Deposit date: | 2019-10-06 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
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6UD3
 | | Full length Glycine receptor reconstituted in lipid nanodisc in Gly/PTX-bound open/blocked conformation | | Descriptor: | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... | | Authors: | Kumar, A, Basak, S, Chakrapani, S. | | Deposit date: | 2019-09-18 | | Release date: | 2020-07-29 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Mechanisms of activation and desensitization of full-length glycine receptor in lipid nanodiscs.
Nat Commun, 11, 2020
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6TXX
 | | CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH SAFit2 | | Descriptor: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Fiegen, D, Draxler, S.W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
J.Med.Chem., 63, 2020
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6OOB
 | | Human CYP3A4 bound to a suicide substrate | | Descriptor: | 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-04-22 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Structural Insights into the Interaction of Cytochrome P450 3A4 with Suicide Substrates: Mibefradil, Azamulin and 6',7'-Dihydroxybergamottin.
Int J Mol Sci, 20, 2019
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6OBA
 | | The beta2 adrenergic receptor bound to a negative allosteric modulator | | Descriptor: | (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, 6-bromo-N~2~-phenylquinazoline-2,4-diamine, Beta-2 adrenergic receptor,Lysozyme,Beta-2 adrenergic receptor, ... | | Authors: | Liu, X, Stobel, A, Kaindl, J, Dengler, D, ClarK, M, Mahoney, J, Korczynska, M, Matt, R.A, Hubner, H, Xu, X, Stanek, M, Hirata, K, Shoichet, B, Sunahara, R, Gmeiner, R, Kobilka, B.K. | | Deposit date: | 2019-03-20 | | Release date: | 2020-03-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | An allosteric modulator binds to a conformational hub in the beta2adrenergic receptor.
Nat.Chem.Biol., 16, 2020
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