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Structure paper

タイトルAn expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
ジャーナル・号・ページElife, Vol. 7, Year 2018
掲載日2018年8月30日 (構造データの登録日)
著者Keedy, D.A. / Hill, Z.B. / Biel, J.T. / Kang, E. / Rettenmaier, T.J. / Brandao-Neto, J. / Pearce, N.M. / von Delft, F. / Wells, J.A. / Fraser, J.S.
リンクElife / PubMed:29877794
手法X線回折
解像度1.513 - 2.647 Å
構造データ

PDB-5qde:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000740a
手法: X-RAY DIFFRACTION / 解像度: 1.764 Å

PDB-5qdf:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000295a
手法: X-RAY DIFFRACTION / 解像度: 1.712 Å

PDB-5qdg:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000294a
手法: X-RAY DIFFRACTION / 解像度: 1.79 Å

PDB-5qdh:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000004a
手法: X-RAY DIFFRACTION / 解像度: 1.682 Å

PDB-5qdi:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000157a
手法: X-RAY DIFFRACTION / 解像度: 1.623 Å

PDB-5qdj:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000211a
手法: X-RAY DIFFRACTION / 解像度: 1.761 Å

PDB-5qdk:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000069a
手法: X-RAY DIFFRACTION / 解像度: 1.555 Å

PDB-5qdl:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000072a
手法: X-RAY DIFFRACTION / 解像度: 1.833 Å

PDB-5qdm:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000074a
手法: X-RAY DIFFRACTION / 解像度: 2.647 Å

PDB-5qdn:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000163a
手法: X-RAY DIFFRACTION / 解像度: 1.821 Å

PDB-5qdo:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOCR000171b
手法: X-RAY DIFFRACTION / 解像度: 1.792 Å

PDB-5qdp:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000207a
手法: X-RAY DIFFRACTION / 解像度: 1.744 Å

PDB-5qdq:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000847b
手法: X-RAY DIFFRACTION / 解像度: 1.575 Å

PDB-5qdr:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000089a
手法: X-RAY DIFFRACTION / 解像度: 1.784 Å

PDB-5qds:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000108a
手法: X-RAY DIFFRACTION / 解像度: 1.751 Å

PDB-5qdt:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000475a
手法: X-RAY DIFFRACTION / 解像度: 1.821 Å

PDB-5qdu:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000466a
手法: X-RAY DIFFRACTION / 解像度: 1.672 Å

PDB-5qdv:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000574a
手法: X-RAY DIFFRACTION / 解像度: 1.773 Å

PDB-5qdw:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000465a
手法: X-RAY DIFFRACTION / 解像度: 2.212 Å

PDB-5qdx:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000484a
手法: X-RAY DIFFRACTION / 解像度: 2.062 Å

PDB-5qdy:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000599c
手法: X-RAY DIFFRACTION / 解像度: 1.835 Å

PDB-5qdz:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000435a
手法: X-RAY DIFFRACTION / 解像度: 2.141 Å

PDB-5qe0:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000648a
手法: X-RAY DIFFRACTION / 解像度: 1.98 Å

PDB-5qe1:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000645a
手法: X-RAY DIFFRACTION / 解像度: 1.685 Å

PDB-5qe2:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000398a
手法: X-RAY DIFFRACTION / 解像度: 1.787 Å

PDB-5qe3:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000449a
手法: X-RAY DIFFRACTION / 解像度: 1.742 Å

PDB-5qe4:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000514a
手法: X-RAY DIFFRACTION / 解像度: 1.852 Å

PDB-5qe5:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000632a
手法: X-RAY DIFFRACTION / 解像度: 1.773 Å

PDB-5qe6:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000608a
手法: X-RAY DIFFRACTION / 解像度: 1.774 Å

PDB-5qe7:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000601a
手法: X-RAY DIFFRACTION / 解像度: 1.713 Å

PDB-5qe8:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000127a
手法: X-RAY DIFFRACTION / 解像度: 1.813 Å

PDB-5qe9:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000232a
手法: X-RAY DIFFRACTION / 解像度: 1.692 Å

PDB-5qea:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000733a
手法: X-RAY DIFFRACTION / 解像度: 1.743 Å

PDB-5qeb:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000639a
手法: X-RAY DIFFRACTION / 解像度: 1.733 Å

PDB-5qec:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000270a
手法: X-RAY DIFFRACTION / 解像度: 1.673 Å

PDB-5qed:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000538a
手法: X-RAY DIFFRACTION / 解像度: 1.755 Å

PDB-5qee:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000240a
手法: X-RAY DIFFRACTION / 解像度: 1.932 Å

PDB-5qef:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000134a
手法: X-RAY DIFFRACTION / 解像度: 1.605 Å

PDB-5qeg:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000278a
手法: X-RAY DIFFRACTION / 解像度: 1.97 Å

PDB-5qeh:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000323a
手法: X-RAY DIFFRACTION / 解像度: 1.941 Å

PDB-5qei:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKTTA024495b
手法: X-RAY DIFFRACTION / 解像度: 1.743 Å

PDB-5qej:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001247b
手法: X-RAY DIFFRACTION / 解像度: 1.924 Å

PDB-5qek:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOZE000092b
手法: X-RAY DIFFRACTION / 解像度: 1.904 Å

PDB-5qel:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000675b
手法: X-RAY DIFFRACTION / 解像度: 1.654 Å

PDB-5qem:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000217b
手法: X-RAY DIFFRACTION / 解像度: 1.754 Å

PDB-5qen:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000955b
手法: X-RAY DIFFRACTION / 解像度: 1.775 Å

PDB-5qeo:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000657b
手法: X-RAY DIFFRACTION / 解像度: 1.721 Å

PDB-5qep:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000692b
手法: X-RAY DIFFRACTION / 解像度: 1.774 Å

PDB-5qeq:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000245b
手法: X-RAY DIFFRACTION / 解像度: 1.972 Å

PDB-5qer:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000847b
手法: X-RAY DIFFRACTION / 解像度: 1.733 Å

PDB-5qes:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000141a
手法: X-RAY DIFFRACTION / 解像度: 1.745 Å

PDB-5qet:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000017a
手法: X-RAY DIFFRACTION / 解像度: 1.724 Å

PDB-5qeu:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000149a
手法: X-RAY DIFFRACTION / 解像度: 1.735 Å

PDB-5qev:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000603b
手法: X-RAY DIFFRACTION / 解像度: 1.723 Å

PDB-5qew:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000470b
手法: X-RAY DIFFRACTION / 解像度: 1.826 Å

PDB-5qex:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000123a
手法: X-RAY DIFFRACTION / 解像度: 1.673 Å

PDB-5qey:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000708a
手法: X-RAY DIFFRACTION / 解像度: 1.775 Å

PDB-5qez:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000713b
手法: X-RAY DIFFRACTION / 解像度: 1.654 Å

PDB-5qf0:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000216b
手法: X-RAY DIFFRACTION / 解像度: 1.707 Å

PDB-5qf1:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000272b
手法: X-RAY DIFFRACTION / 解像度: 1.844 Å

PDB-5qf2:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000187a
手法: X-RAY DIFFRACTION / 解像度: 1.772 Å

PDB-5qf3:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000194a
手法: X-RAY DIFFRACTION / 解像度: 1.563 Å

PDB-5qf4:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000144a
手法: X-RAY DIFFRACTION / 解像度: 1.832 Å

PDB-5qf5:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001440b
手法: X-RAY DIFFRACTION / 解像度: 1.725 Å

PDB-5qf6:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000281b
手法: X-RAY DIFFRACTION / 解像度: 1.765 Å

PDB-5qf7:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000951b
手法: X-RAY DIFFRACTION / 解像度: 1.75 Å

PDB-5qf8:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000114a
手法: X-RAY DIFFRACTION / 解像度: 1.987 Å

PDB-5qf9:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000242a
手法: X-RAY DIFFRACTION / 解像度: 1.94 Å

PDB-5qfa:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000752b
手法: X-RAY DIFFRACTION / 解像度: 1.742 Å

PDB-5qfb:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKOOA000283c
手法: X-RAY DIFFRACTION / 解像度: 1.851 Å

PDB-5qfc:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000140a
手法: X-RAY DIFFRACTION / 解像度: 1.841 Å

PDB-5qfd:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000505a
手法: X-RAY DIFFRACTION / 解像度: 1.693 Å

PDB-5qfe:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a
手法: X-RAY DIFFRACTION / 解像度: 1.563 Å

PDB-5qff:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000515a
手法: X-RAY DIFFRACTION / 解像度: 1.703 Å

PDB-5qfg:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000523a
手法: X-RAY DIFFRACTION / 解像度: 1.654 Å

PDB-5qfh:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000525a
手法: X-RAY DIFFRACTION / 解像度: 1.591 Å

PDB-5qfi:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000531a
手法: X-RAY DIFFRACTION / 解像度: 1.68 Å

PDB-5qfj:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000814b
手法: X-RAY DIFFRACTION / 解像度: 1.954 Å

PDB-5qfk:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a
手法: X-RAY DIFFRACTION / 解像度: 1.594 Å

PDB-5qfl:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000206a
手法: X-RAY DIFFRACTION / 解像度: 1.824 Å

PDB-5qfm:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000269a
手法: X-RAY DIFFRACTION / 解像度: 1.83 Å

PDB-5qfn:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000324a
手法: X-RAY DIFFRACTION / 解像度: 1.675 Å

PDB-5qfo:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000644b
手法: X-RAY DIFFRACTION / 解像度: 1.851 Å

PDB-5qfp:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000293a
手法: X-RAY DIFFRACTION / 解像度: 1.771 Å

PDB-5qfq:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000491a
手法: X-RAY DIFFRACTION / 解像度: 1.621 Å

PDB-5qfr:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000497a
手法: X-RAY DIFFRACTION / 解像度: 1.622 Å

PDB-5qfs:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000293a
手法: X-RAY DIFFRACTION / 解像度: 1.853 Å

PDB-5qft:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000683b
手法: X-RAY DIFFRACTION / 解像度: 1.96 Å

PDB-5qfu:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000487a
手法: X-RAY DIFFRACTION / 解像度: 1.613 Å

PDB-5qfv:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000491a
手法: X-RAY DIFFRACTION / 解像度: 1.641 Å

PDB-5qfw:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000497a
手法: X-RAY DIFFRACTION / 解像度: 1.662 Å

PDB-5qfx:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000953b
手法: X-RAY DIFFRACTION / 解像度: 1.824 Å

PDB-5qfy:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000396a
手法: X-RAY DIFFRACTION / 解像度: 1.769 Å

PDB-5qfz:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000711a
手法: X-RAY DIFFRACTION / 解像度: 1.723 Å

PDB-5qg0:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000280c
手法: X-RAY DIFFRACTION / 解像度: 1.753 Å

PDB-5qg1:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000619a
手法: X-RAY DIFFRACTION / 解像度: 2.209 Å

PDB-5qg2:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000275a
手法: X-RAY DIFFRACTION / 解像度: 2.122 Å

PDB-5qg3:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000662a
手法: X-RAY DIFFRACTION / 解像度: 1.654 Å

PDB-5qg4:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000666a
手法: X-RAY DIFFRACTION / 解像度: 1.788 Å

PDB-5qg5:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000811b
手法: X-RAY DIFFRACTION / 解像度: 2.07 Å

PDB-5qg6:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001176b
手法: X-RAY DIFFRACTION / 解像度: 1.734 Å

PDB-5qg7:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a
手法: X-RAY DIFFRACTION / 解像度: 1.811 Å

PDB-5qg8:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000555a
手法: X-RAY DIFFRACTION / 解像度: 1.634 Å

PDB-5qg9:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000595a
手法: X-RAY DIFFRACTION / 解像度: 1.671 Å

PDB-5qga:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000540a
手法: X-RAY DIFFRACTION / 解像度: 1.653 Å

PDB-5qgb:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000628a
手法: X-RAY DIFFRACTION / 解像度: 1.552 Å

PDB-5qgc:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000650a
手法: X-RAY DIFFRACTION / 解像度: 1.586 Å

PDB-5qgd:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a
手法: X-RAY DIFFRACTION / 解像度: 1.661 Å

PDB-5qge:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000619a
手法: X-RAY DIFFRACTION / 解像度: 1.703 Å

PDB-5qgf:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000539a
手法: X-RAY DIFFRACTION / 解像度: 1.513 Å

PDB-6b8e:
Multiconformer model of apo WT PTP1B with glycerol at 180 K
手法: X-RAY DIFFRACTION / 解像度: 1.82 Å

PDB-6b8t:
Multiconformer model of apo WT PTP1B with glycerol at 240 K
手法: X-RAY DIFFRACTION / 解像度: 1.85 Å

PDB-6b8x:
Multiconformer model of apo WT PTP1B with glycerol at 278 K
手法: X-RAY DIFFRACTION / 解像度: 1.74 Å

PDB-6b8z:
Multiconformer model of WT PTP1B with BB3 at 273 K
手法: X-RAY DIFFRACTION / 解像度: 1.8 Å

PDB-6b90:
Multiconformer model of apo WT PTP1B with glycerol at 100 K (ALTERNATIVE REFINEMENT OF PDB 1SUG showing conformational heterogeneity)
手法: X-RAY DIFFRACTION / 解像度: 1.95 Å

PDB-6b95:
Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K
手法: X-RAY DIFFRACTION / 解像度: 1.95 Å

PDB-6bai:
Multiconformer model of apo K197C PTP1B at 100 K
手法: X-RAY DIFFRACTION / 解像度: 1.95 Å

化合物

ChemComp-AWD:
~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide / N-(4-フルオロフェニル)-4-メチル-1-ピペラジンカルボアミド

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / トリス(ヒドロキシメチル)メチルアンモニウム / pH緩衝剤*YM

ChemComp-HOH:
WATER

ChemComp-AWG:
~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine

ChemComp-AWS:
8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one

ChemComp-JFJ:
1-(3-chlorophenyl)-N-methylmethanamine / メチル(3-クロロベンジル)アミン

ChemComp-JFM:
N-(2-phenylethyl)methanesulfonamide / N-フェネチルメタンスルホンアミド

ChemComp-JFP:
N-(4-methyl-1,3-thiazol-2-yl)propanamide

ChemComp-JFS:
[4-(1H-benzimidazol-1-yl)phenyl]methanol

ChemComp-JFV:
methyl 2-(4-aminophenoxy)benzoate

ChemComp-AW7:
2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine

ChemComp-JFY:
N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide

ChemComp-JG4:
2-(thiophen-2-yl)-1H-imidazole / 2-(2-チエニル)-1H-イミダゾ-ル

ChemComp-JGA:
N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea

ChemComp-JGD:
N,N-dimethylpyridin-4-amine / 4-(ジメチルイミニオ)-1,4-ジヒドロピリジン-1-アニオン

ChemComp-6SU:
methyl 3-(methylsulfonylamino)benzoate / 3-(メチルスルホニルアミノ)安息香酸メチル

ChemComp-JGG:
N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide

ChemComp-GUY:
~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)furan-2-carboxamide

ChemComp-GV1:
~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine

ChemComp-GQP:
1-[(4-fluorophenyl)methyl]benzimidazole / 1-(4-フルオロベンジル)-1H-ベンゾイミダゾ-ル

ChemComp-JGJ:
2-methoxy-N-[(1R)-1-phenylethyl]acetamide / N-[(R)-1-フェニルエチル]-2-メトキシアセトアミド

ChemComp-JGM:
{N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide

ChemComp-MPV:
1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine / 1-メチル-3-(2-チエニル)-1H-ピラゾ-ル-5-アミン

ChemComp-JGP:
(azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone

ChemComp-JGS:
3-[(1,2-oxazole-5-carbonyl)amino]benzoic acid

ChemComp-JGV:
(2,3-dihydro-1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone

ChemComp-JGY:
1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide

ChemComp-JH1:
1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide

ChemComp-JH4:
N-methylpyrimidin-2-amine / 2-(メチルアミノ)ピリミジン

ChemComp-JH7:
1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one

ChemComp-JHA:
3-chloro-4-(4-methylpiperidin-1-yl)aniline

ChemComp-JHD:
1-(3,4-dimethoxyphenyl)methanamine / 3,4-ジメトキシベンジルアミン

ChemComp-JHJ:
N-(4-methoxyphenyl)-N'-pyridin-4-ylurea / 1-[(4-メトキシフェニル)]-3-(ピリジン-4-イル)尿素

ChemComp-JHP:
4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide

ChemComp-JHS:
N-[(4-phenyloxan-4-yl)methyl]acetamide

ChemComp-JHV:
4-chloro-N~1~-(pyridin-4-yl)benzene-1,2-diamine

ChemComp-02S:
4-(benzyloxy)benzoic acid / 4-(ベンジルオキシ)安息香酸

ChemComp-7MU:
4-chloranyl-~{N}-methyl-pyridine-2-carboxamide / N-メチル-4-クロロピリジン-2-カルボアミド

ChemComp-JJ4:
3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide

ChemComp-JJ7:
1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one

ChemComp-GRY:
~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine

ChemComp-JJG:
4-[2-(phenylsulfanyl)ethyl]morpholine / フェニル(2-モルホリノエチル)スルフィド

ChemComp-JJM:
1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-JKP:
2,6-dichloropyridine-4-carboxylic acid / 2,6-ジクロロイソニコチン酸

ChemComp-ES7:
1-methyl-1H-benzimidazol-2-amine / 1-メチル-1H-ベンゾイミダゾ-ル-2-アミン

ChemComp-JKS:
5-(pyrrolidin-1-yl)pyridine-2-carbonitrile

ChemComp-JLG:
2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid

ChemComp-JLD:
[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol / (3S)-1-メチル-4α-(4-フルオロフェニル)ピペリジン-3β-メタノ-ル

ChemComp-JLA:
4-(piperidin-1-yl)benzoic acid / 4-ピペリジノ安息香酸

ChemComp-JL7:
2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid

ChemComp-JL4:
5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid

ChemComp-JL1:
2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid / 2-(4-メチルフェニルチオ)ピリジン-3-カルボン酸

ChemComp-6RO:
~{N}-(4-chlorophenyl)methanesulfonamide / N-(4-クロロフェニル)メタンスルホンアミド

ChemComp-DSJ:
1-(4-amino-2-hydroxyphenyl)ethan-1-one / 4′-アミノ-2′-ヒドロキシアセトフェノン

ChemComp-JKY:
N-[(4-chlorophenyl)methyl]methanesulfonamide / N-(4-クロロベンジル)メタンスルホンアミド

ChemComp-JKV:
3-(4-chlorophenyl)-1H-pyrazol-5-amine / 3-(4-クロロフェニル)-1H-ピラゾ-ル-5-アミン

ChemComp-JMV:
(3-chlorophenoxy)acetic acid / 3-クロロフェノキシ酢酸

ChemComp-JMM:
[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone

ChemComp-JMJ:
N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

ChemComp-2O8:
4-[(trifluoromethyl)sulfanyl]benzamide

ChemComp-JMG:
5-phenylthiophene-2-carboxylic acid / 5-フェニルチオフェン-2-カルボン酸

ChemComp-JMD:
4-(2-hydroxyethyl)benzonitrile / 4-(2-ヒドロキシエチル)ベンゾニトリル

ChemComp-JMA:
4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol

ChemComp-JLY:
4-(4-methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine

ChemComp-JLV:
N-cyclohexyl-N'-methylthiourea / 1-メチル-3-シクロヘキシルチオ尿素

ChemComp-JLM:
3-methyl-1-benzofuran-2-carboxylic acid / 3-メチルベンゾフラン-2-カルボン酸

ChemComp-JNY:
6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile / 2-オキソ-4-(トリフルオロメチル)-6-メチル-1,2-ジヒドロ-ピリジン-3-カルボニトリル

ChemComp-JNV:
1-(3,4-dichlorophenyl)propan-2-one / 3,4-ジクロロフェニルアセトン

ChemComp-JNP:
7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one / 2,2-ジメチル-7-ヒドロキシ-2,3-ジヒドロ-4H-1-ベンゾピラン-4-オン

ChemComp-JNM:
1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one

ChemComp-JNG:
[(4-chlorophenyl)sulfanyl]acetic acid / (4-クロロフェニルチオ)酢酸

ChemComp-JND:
6-ethylthieno[2,3-d]pyrimidin-4(3H)-one / 6-エチル-3,4-ジヒドロチエノ[2,3-d]ピリミジン-4-オン

ChemComp-JNA:
N-[(thiophen-2-yl)methyl]benzenesulfonamide

ChemComp-JN1:
(6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione

ChemComp-JJP:
(2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol

ChemComp-JMY:
1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one

ChemComp-JOA:
(1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane

ChemComp-JOD:
(5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one

ChemComp-JOG:
(1R,4R,5R,6S)-4,6-dihydroxy-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide

ChemComp-JOJ:
2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide

ChemComp-JOM:
5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione

ChemComp-JOP:
N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2R)-2-hydroxypropyl]thiourea

ChemComp-JOV:
3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

ChemComp-8H8:
2-fluoro-4-hydroxybenzonitrile / 3-フルオロ-4-シアノフェノ-ル

ChemComp-JJY:
3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione / 3,4,5,6-テトラヒドロアクリジン-1,8(2H,7H)-ジオン

ChemComp-JK7:
N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide

ChemComp-JKA:
(1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol

ChemComp-JOY:
4-[(1H-pyrazol-1-yl)methyl]benzonitrile / 4-(1H-ピラゾ-ル-1-イルメチル)ベンゾニトリル

ChemComp-JO7:
(1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol

ChemComp-JO4:
4-phenoxybenzoic acid / 4-フェノキシ安息香酸

ChemComp-JO1:
1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

ChemComp-GW1:
(4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone

ChemComp-JP4:
[2-(morpholin-4-yl)phenyl]methanol

ChemComp-JKG:
4-({[(thiophen-2-yl)methyl]amino}methyl)phenol

ChemComp-H5A:
3,4,5-trimethoxybenzoic acid / 3,4,5-トリメトキシ安息香酸

ChemComp-JP7:
(6aR,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one

ChemComp-JPD:
methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

ChemComp-0R0:
2-hydroxybenzonitrile / 2-ヒドロキシベンゾニトリル

ChemComp-JPG:
1-(2-phenoxyphenyl)ethan-1-one / 2-アセチルジフェニルエ-テル

ChemComp-JKJ:
(1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol

ChemComp-JPV:
(2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol

ChemComp-JQ4:
(1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol

ChemComp-JQ7:
2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide

ChemComp-JQA:
(4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one

ChemComp-JQD:
(6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one

ChemComp-F8D:
1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one

ChemComp-GOL:
GLYCEROL / グリセロ-ル

ChemComp-FRJ:
3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE / N-[4-(2-チアゾリルスルファモイル)フェニル]-2-エチル-3-(4-ヒドロキシ-3,5-ジブロモベンゾイル)ベ(以下略)

ChemComp-D0P:
N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide

由来
  • homo sapiens (ヒト)
キーワードHYDROLASE / PanDDA / SGC - Diamond I04-1 fragment screening / protein tyrosine phosphatase / PTP / protein tyrosine phosphatase 1B / PTP1B / enzyme / allostery / multiconformer / multitemperature / SIGNALING PROTEIN / tethering / covalent ligand

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万見文献について

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お知らせ

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2022年2月9日: EMDBエントリの付随情報ファイルのフォーマットが新しくなりました

EMDBエントリの付随情報ファイルのフォーマットが新しくなりました

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関連情報:EMDBヘッダ

外部リンク:wwPDBはEMDBデータモデルのバージョン3へ移行します

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2020年8月12日: 新型コロナ情報

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新ページ: EM Navigatorに新型コロナウイルスの特設ページを開設しました。

関連情報:Covid-19情報 / 2020年3月5日: 新型コロナウイルスの構造データ

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2020年3月5日: 新型コロナウイルスの構造データ

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関連情報:万見生物種 / 2020年8月12日: 新型コロナ情報

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2019年1月31日: EMDBのIDの桁数の変更

EMDBのIDの桁数の変更

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外部リンク:EMDB Accession Codes are Changing Soon! / PDBjへお問い合わせ

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2017年7月12日: PDB大規模アップデート

PDB大規模アップデート

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万見文献

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