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Structure paper

TitleAn Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 8423-8436, Year 2021
Publish dateJan 12, 2021 (structure data deposition date)
AuthorsWolter, M. / Valenti, D. / Cossar, P.J. / Hristeva, S. / Levy, L.M. / Genski, T. / Hoffmann, T. / Brunsveld, L. / Tzalis, D. / Ottmann, C.
External linksJ. Med. Chem. / PubMed:34076416
MethodsX-ray diffraction
Resolution1.2 - 2 Å
Structure data

PDB-7bi3:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-179
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7biq:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-180
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7biw:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-187
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7biy:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-175
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7bjb:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-044
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7bjf:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-069
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7bjl:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-142
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7bjw:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-154
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7bkh:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-153
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nj9:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-133
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7njb:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-132
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nk3:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-128
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nk5:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-124
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nla:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-119
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nle:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-118
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nm1:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-126
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nm3:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-135
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nm9:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-110
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7nmh:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-070
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nr7:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-111
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nv4:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-188
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7nvi:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-186
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7nws:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-185
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7nxs:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-184
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7nxt:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-183
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7nxw:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-182
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7nxy:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-181
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7ny4:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-130
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nye:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-134
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nyf:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-131
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nyg:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-127
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nz6:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-125
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nzg:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-122
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nzk:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-121
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7nzv:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-120
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7o34:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-043
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7o3a:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-046
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7o3f:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-117
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7o3p:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-116
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7o3q:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-041
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o3r:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-042
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o3s:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-045
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7o57:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-157
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7o59:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-192
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7o5a:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-158
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o5c:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-159
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o5d:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-160
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o5f:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-161
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o5g:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-164
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o5o:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-165
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o5p:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-166
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o5s:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-167
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o5u:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-168
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o5x:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-173
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o6f:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-178
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7o6g:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-176
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o6i:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-085
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7o6j:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-083
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7o6k:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-080
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7o6m:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-097
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7o6o:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-096
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-TQW:
4-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde

ChemComp-GOL:
GLYCEROL

ChemComp-CA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

ChemComp-TVB:
4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde

ChemComp-TW8:
4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde

ChemComp-TWE:
1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile

ChemComp-TZK:
4-(4-methylphenyl)sulfonylmorpholine

ChemComp-MG:
Unknown entry

ChemComp-TZH:
(5-methyl-2-nitro-phenyl) cyclobutanecarboxylate

ChemComp-TWQ:
3-[(3~{S})-3-methoxypiperidin-1-yl]-4-nitro-benzaldehyde

ChemComp-TZW:
4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde

ChemComp-U1B:
4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde

ChemComp-UGE:
4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde

ChemComp-UG8:
4-piperidin-1-ylsulfonylbenzaldehyde

ChemComp-UGQ:
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline

ChemComp-UGN:
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine

ChemComp-UHT:
~{N}-cyclohexyl-4-methanoyl-~{N}-methyl-benzenesulfonamide

ChemComp-UHW:
4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde

ChemComp-UHN:
4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde

ChemComp-UHQ:
4-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde

ChemComp-S9E:
6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde

ChemComp-UHZ:
(5-methanoyl-2-nitro-phenyl) methanesulfonate

ChemComp-UON:
4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde

ChemComp-UOT:
4-(2-chloranyl-6-methoxy-benzimidazol-1-yl)benzaldehyde

ChemComp-UST:
4-(2,3-dihydroindol-1-ylsulfonyl)benzaldehyde

ChemComp-USW:
4-[(7-chloranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde

ChemComp-UT8:
4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde

ChemComp-UVK:
4-[(6-fluoranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde

ChemComp-UVE:
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)benzaldehyde

ChemComp-UVZ:
4-[(6-chloranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde

ChemComp-UVQ:
4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde

ChemComp-UVN:
4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde

ChemComp-UVH:
4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde

ChemComp-UVB:
4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde

ChemComp-UVT:
4-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde

ChemComp-UWH:
4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylbenzaldehyde

ChemComp-UWQ:
4-(4-methoxypiperidin-1-yl)sulfonylbenzaldehyde

ChemComp-UWK:
4-[(3~{R})-3-methoxypiperidin-1-yl]sulfonylbenzaldehyde

ChemComp-UXN:
4-methanoyl-N-methyl-N-(oxan-4-yl)benzenesulfonamide

ChemComp-V0Q:
[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol

ChemComp-V0T:
1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol

ChemComp-V0W:
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

ChemComp-V1K:
2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole

ChemComp-V1Q:
4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide

ChemComp-V1E:
~{N},~{N},4-trimethylbenzenesulfonamide

ChemComp-V1H:
3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine

ChemComp-V2E:
3-morpholin-4-yl-4-nitro-benzaldehyde

ChemComp-V2N:
4-(6-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde

ChemComp-V2K:
4-(5-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde

ChemComp-V2Q:
4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde

ChemComp-V2T:
4-methanoyl-~{N}-(1-methylpyrazol-3-yl)benzamide

ChemComp-V2W:
4-methanoyl-~{N}-[(4-methoxyphenyl)methyl]benzamide

ChemComp-V32:
4-morpholin-4-ylcarbonylbenzaldehyde

ChemComp-V3B:
4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide

ChemComp-V3K:
4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide

ChemComp-V3N:
4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide

ChemComp-V3Q:
4-methanoyl-~{N}-[(3-methoxyphenyl)methyl]benzamide

ChemComp-V3T:
4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide

ChemComp-V3W:
4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde

ChemComp-V4K:
4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde

ChemComp-V4H:
4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde

ChemComp-V4B:
[5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

ChemComp-V48:
(5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate

ChemComp-V4N:
(5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate

ChemComp-V42:
(5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate

ChemComp-V3Z:
(5-methanoyl-2-nitro-phenyl) propane-2-sulfonate

Source
  • homo sapiens (human)
KeywordsPEPTIDE BINDING PROTEIN / benzaldehyde / covalent fragment / p65 / 1433 / RelA / imine formation

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