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Structure paper

TitleAn expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Journal, issue, pagesElife, Vol. 7, Year 2018
Publish dateAug 30, 2018 (structure data deposition date)
AuthorsKeedy, 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.
External linksElife / PubMed:29877794
MethodsX-ray diffraction
Resolution1.513 - 2.647 Å
Structure data

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Chemicals

ChemComp-AWD:
~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM / Tris

ChemComp-HOH:
WATER / 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

ChemComp-JFM:
N-(2-phenylethyl)methanesulfonamide

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

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

ChemComp-JGD:
N,N-dimethylpyridin-4-amine / 4-Dimethylaminopyridine

ChemComp-6SU:
methyl 3-(methylsulfonylamino)benzoate

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

ChemComp-JGJ:
2-methoxy-N-[(1R)-1-phenylethyl]acetamide

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

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

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

ChemComp-JHJ:
N-(4-methoxyphenyl)-N'-pyridin-4-ylurea

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

ChemComp-7MU:
4-chloranyl-~{N}-methyl-pyridine-2-carboxamide

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

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

ChemComp-JKP:
2,6-dichloropyridine-4-carboxylic acid

ChemComp-ES7:
1-methyl-1H-benzimidazol-2-amine

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

ChemComp-JLA:
4-(piperidin-1-yl)benzoic acid

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

ChemComp-6RO:
~{N}-(4-chlorophenyl)methanesulfonamide

ChemComp-DSJ:
1-(4-amino-2-hydroxyphenyl)ethan-1-one

ChemComp-JKY:
N-[(4-chlorophenyl)methyl]methanesulfonamide

ChemComp-JKV:
3-(4-chlorophenyl)-1H-pyrazol-5-amine

ChemComp-JMV:
(3-chlorophenoxy)acetic acid

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

ChemComp-JMD:
4-(2-hydroxyethyl)benzonitrile

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

ChemComp-JLM:
3-methyl-1-benzofuran-2-carboxylic acid

ChemComp-JNY:
6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

ChemComp-JNV:
1-(3,4-dichlorophenyl)propan-2-one

ChemComp-JNP:
7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one

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

ChemComp-JNG:
[(4-chlorophenyl)sulfanyl]acetic acid

ChemComp-JND:
6-ethylthieno[2,3-d]pyrimidin-4(3H)-one

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

ChemComp-JJY:
3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione

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

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

ChemComp-JO4:
4-phenoxybenzoic acid

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 / Eudesmic acid

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

ChemComp-JPG:
1-(2-phenoxyphenyl)ethan-1-one

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 / Glycerol

ChemComp-FRJ:
3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE

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

Source
  • homo sapiens (human)
KeywordsHYDROLASE / 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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