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構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

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Structure paper

タイトル	Towards new antibiotics: P. aeruginosa FabF ligands discovered by crystallographic fragment screening followed by hit expansion.
ジャーナル・号・ページ	Eur. J. Med. Chem., Vol. 291, Page 117563-117563, Year 2025
掲載日	2022年5月30日 (構造データの登録日)
著者	Georgiou, C. / Espeland, L.O. / Bukya, H. / Yadrykhins'ky, V. / Haug, B.E. / Mainkar, P.S. / Brenk, R.
リンク	Eur. J. Med. Chem. / PubMed:40233425
手法	X線回折
解像度	1.47 - 2.38 Å
構造データ	PDB-5sn5: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z2856434897 手法: X-RAY DIFFRACTION / 解像度: 1.57 Å PDB-5sn6: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z2856434942 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-5sn7: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z32327641 手法: X-RAY DIFFRACTION / 解像度: 1.52 Å PDB-5sn8: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z375990520 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-5sn9: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z57258487 手法: X-RAY DIFFRACTION / 解像度: 1.58 Å PDB-5sna: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z30620520 手法: X-RAY DIFFRACTION / 解像度: 1.83 Å PDB-5snb: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1545313172 手法: X-RAY DIFFRACTION / 解像度: 1.67 Å PDB-5snc: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z768399682 手法: X-RAY DIFFRACTION / 解像度: 1.78 Å PDB-5snd: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1217960891 手法: X-RAY DIFFRACTION / 解像度: 1.69 Å PDB-5sne: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z192955056 手法: X-RAY DIFFRACTION / 解像度: 1.96 Å PDB-5snf: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z87615031 手法: X-RAY DIFFRACTION / 解像度: 1.99 Å PDB-5sng: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z383325512 手法: X-RAY DIFFRACTION / 解像度: 1.94 Å PDB-5snh: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z198194394 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-5sni: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z285782452 手法: X-RAY DIFFRACTION / 解像度: 2.11 Å PDB-5snj: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z906021418 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-5snk: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z2856434941 手法: X-RAY DIFFRACTION / 解像度: 1.98 Å PDB-5snl: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z2027049478 手法: X-RAY DIFFRACTION / 解像度: 2.05 Å PDB-5snm: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z135439900 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-5snn: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1954800564 手法: X-RAY DIFFRACTION / 解像度: 2.08 Å PDB-5sno: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z364368134 手法: X-RAY DIFFRACTION / 解像度: 1.86 Å PDB-5snp: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z381729066 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-5snq: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1891773476 手法: X-RAY DIFFRACTION / 解像度: 2.16 Å PDB-5snr: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z198195770 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-5sns: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1354416068 手法: X-RAY DIFFRACTION / 解像度: 2.16 Å PDB-5snt: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z30820160 手法: X-RAY DIFFRACTION / 解像度: 2.16 Å PDB-5snu: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z2856434770 手法: X-RAY DIFFRACTION / 解像度: 1.98 Å PDB-5snv: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z295848548 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5snw: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z730649594 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-5snx: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1267881672 手法: X-RAY DIFFRACTION / 解像度: 1.99 Å PDB-5sny: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1827602749 手法: X-RAY DIFFRACTION / 解像度: 1.97 Å PDB-5snz: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z44567722 手法: X-RAY DIFFRACTION / 解像度: 1.84 Å PDB-5so0: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z24758179 手法: X-RAY DIFFRACTION / 解像度: 2.28 Å PDB-5so1: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z30620520 手法: X-RAY DIFFRACTION / 解像度: 2.07 Å PDB-5so2: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z31504642 手法: X-RAY DIFFRACTION / 解像度: 2.38 Å PDB-5so3: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with JKH100B 手法: X-RAY DIFFRACTION / 解像度: 1.49 Å PDB-5so4: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with JKH93A 手法: X-RAY DIFFRACTION / 解像度: 1.59 Å PDB-5so5: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with JKH93B 手法: X-RAY DIFFRACTION / 解像度: 1.68 Å PDB-5so6: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z26968795 手法: X-RAY DIFFRACTION / 解像度: 1.51 Å PDB-5so7: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z219104216 手法: X-RAY DIFFRACTION / 解像度: 1.57 Å PDB-5so8: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z85895198 手法: X-RAY DIFFRACTION / 解像度: 1.64 Å PDB-5so9: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1622626423 手法: X-RAY DIFFRACTION / 解像度: 1.51 Å PDB-5soa: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1613492358 手法: X-RAY DIFFRACTION / 解像度: 1.54 Å PDB-5sob: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z2204875953 手法: X-RAY DIFFRACTION / 解像度: 1.61 Å PDB-5soc: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1530301542 手法: X-RAY DIFFRACTION / 解像度: 1.51 Å PDB-5sod: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1730522163 手法: X-RAY DIFFRACTION / 解像度: 1.64 Å PDB-5soe: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1429867185 手法: X-RAY DIFFRACTION / 解像度: 1.59 Å PDB-5sof: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z373768900 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-5sog: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z57328997 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-5soh: PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z31432226 手法: X-RAY DIFFRACTION / 解像度: 1.61 Å PDB-8cn2: Pa.FabF-C164Q in complex with N-isobutyl-1H-pyrazole-3-carboxamide 手法: X-RAY DIFFRACTION / 解像度: 1.88 Å PDB-8cn4: Pa.FabF-C164Q in complex with 5-acetamido-2-chlorobenzoic acid 手法: X-RAY DIFFRACTION / 解像度: 1.67 Å PDB-8cn5: Pa.FabF-C164Q in complex with propan-2-yl 1~{H}-pyrazole-3-carboxylate 手法: X-RAY DIFFRACTION / 解像度: 1.93 Å PDB-8cn7: Pa.FabF-C164Q in complex with platencin 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-8cn8: apo Pseudomonas aeruginosa FabF C164A mutant 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-8cne: Pa.FabF-C164A in complex with N-(propan-2-yl)-1H-pyrazole-3-carboxamide 手法: X-RAY DIFFRACTION / 解像度: 1.57 Å PDB-8cng: Pa.FabF-C164Q in complex with ~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-8cou: Pa.FabF-C164Q in complex with 3-acetamido-4-methoxybenzoic acid 手法: X-RAY DIFFRACTION / 解像度: 1.68 Å PDB-8cov: Pa.FabF-C164Q in complex with 6-chloro-2-methyl-1H-indole-5-carboxylic acid 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-8pd1: Pseudomonas aeruginosa FabF C164A mutant in complex with N-isopropyl-1H-imidazole-4-carboxamide 手法: X-RAY DIFFRACTION / 解像度: 1.87 Å PDB-8pfz: Pseudomonas aeruginosa FabF C164A mutant in complex with(S)-2-(1H-pyrazole-3-carboxamido)butanoic acid 手法: X-RAY DIFFRACTION / 解像度: 1.78 Å PDB-8qer: Pseudomonas aeruginosa FabF C164A in complex with 4-(1H-pyrazole-3-carbonylamino)pentanoic acid 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-8qm1: wild type Pa.FabF in complex cerulenin 手法: X-RAY DIFFRACTION / 解像度: 1.91 Å PDB-9gqv: Pseudomonas aeruginosa FabF C164A in complex with N-((1-((2-hydroxy-4-methylpentanamido)methyl)cyclobutyl)methyl)-1H-pyrazole-3-carboxamide 手法: X-RAY DIFFRACTION / 解像度: 1.766 Å PDB-9i76: Pseudomonas aeruginosa FabF C164A in complex with 4-(1H-pyrazole-3-carboxamido)butanoic acid 手法: X-RAY DIFFRACTION / 解像度: 1.47 Å PDB-9i7k: Pseudomonas aeruginosa FabF C164A in complex with N-(3-(2-(1H-pyrrol-1-yl)propanamido)-2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxamide 手法: X-RAY DIFFRACTION / 解像度: 1.827 Å
化合物	ChemComp-Q40: 1-(2-phenylethyl)piperidine-4-carboxamide ChemComp-DMS: DIMETHYL SULFOXIDE / DMSO, 沈殿剤YM ChemComp-PO4: PHOSPHATE ION ChemComp-HOH: WATER ChemComp-EJQ: ~{N}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide ChemComp-JMM: [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone ChemComp-K0Y: methyl N-(5-methyl-1,2-oxazole-3-carbonyl)glycinate ChemComp-NVD: N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine ChemComp-GX4: cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone ChemComp-LWA: (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide ChemComp-K0D: [(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone ChemComp-Q49: (3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one ChemComp-Q4L: methyl 4-(4-fluorophenyl)piperazine-1-carboxylate ChemComp-UQM: N-[4-(2-amino-2-oxoethyl)phenyl]acetamide ChemComp-UV7: N-[(1H-pyrazol-4-yl)methyl]acetamide ChemComp-O1M: 4-(4-fluorophenyl)piperazine-1-carboxamide ChemComp-UVA: N-methyl-2-(methylsulfonyl)aniline ChemComp-K2G: 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide ChemComp-GOV: (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol ChemComp-K34: 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole ChemComp-Q4U: N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide ChemComp-NZ1: 5-methoxy-1,3-benzothiazol-2-amine ChemComp-Q5H: 3-acetamido-2-methylbenzoic acid ChemComp-Q5L: N-(propan-2-yl)-1H-pyrazole-3-carboxamide ChemComp-Q5U: 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine ChemComp-LJA: N-[3-(carbamoylamino)phenyl]acetamide ChemComp-X1J: 1-(5-amino-2H-isoindol-2-yl)ethan-1-one ChemComp-JFP: N-(4-methyl-1,3-thiazol-2-yl)propanamide ChemComp-JFJ: 1-(3-chlorophenyl)-N-methylmethanamine ChemComp-X0G: 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]morpholine ChemComp-NUM: N-[2-(4-hydroxyphenyl)ethyl]pyridine-2-carboxamide ChemComp-WN4: N-(6-methylpyridin-2-yl)-L-prolinamide ChemComp-K04: (2S,3S)-3-methyl-N-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name) ChemComp-K0V: methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate ChemComp-6SU: methyl 3-(methylsulfonylamino)benzoate ChemComp-WJD: 2-methoxy-N-phenylacetamide ChemComp-Q63: ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate ChemComp-Q4K: ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate ChemComp-Q6C: ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate ChemComp-Q6O: N-(4-chloro-2,5-dimethoxyphenyl)acetamide ChemComp-RZS: 6-(ethylamino)pyridine-3-carbonitrile ChemComp-Q6X: N-(4-fluorobenzoyl)-N-methylglycine ChemComp-Q76: N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide ChemComp-Q7E: (2R)-4-(1H-pyrazol-1-yl)butan-2-ol ChemComp-Q7L: (3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole ChemComp-ZQA: 4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole ChemComp-Q7X: 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one ChemComp-VVP: 4-methoxy-1H-indole ChemComp-NUA: N-(1-ethyl-1H-pyrazol-4-yl)cyclobutanecarboxamide ChemComp-S2Y: ~{N}-[(4-fluorophenyl)methyl]-4-methoxy-aniline ChemComp-JGP: (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone ChemComp-V60: ~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide ChemComp-GOL: GLYCEROL ChemComp-MG: Unknown entry ChemComp-V5R: 5-acetamido-2-chloranyl-benzoic acid ChemComp-V5K: propan-2-yl 1~{H}-pyrazole-3-carboxylate ChemComp-N32: 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid ChemComp-FMT: FORMIC ACID ChemComp-V6L: ~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide ChemComp-VCZ: 3-acetamido-4-methoxy-benzoic acid ChemComp-VBR: 6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid ChemComp-YHU: ~{N}-propan-2-yl-1~{H}-imidazole-4-carboxamide ChemComp-CL: Unknown entry ChemComp-YQI: (2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid ChemComp-UGL: (4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid ChemComp-EDO: 1,2-ETHANEDIOL ChemComp-CER: (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE / 抗生剤YM PDB-1ior: STABILIZATION OF HEN EGG WHITE LYSOZYME BY A CAVITY-FILLING MUTATION PDB-1i0o: 1.6 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-3'-METHYLENEPHOSPHONATE THYMINE IN PLACE OF T6, HIGH K-SALT PDB 未公開エントリ PDB-1i03: Unknown entry
由来	pseudomonas aeruginosa (緑膿菌)
キーワード	TRANSFERASE / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer / FabF / beta-ketoacyl-acyl-carrier-protein synthase II / inhibitor / complex / platencin / antibiotic / protein-ligand complex / pseudomonas aeruginosa

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