2025-01-18_00000025|ligand|8U7C

Engineered NEMO minimal IKK-binding domain; X-ray diffraction 1.44Å

Protein #1 67 residues (94% resolved)

Raw Sequence ...

GSWELQRCREENQELRDAIRQSNQILREVSERLLHFQASQREEKEFL(MSE)AKFQEARKLVEELGLVKLE

Canonical Sequence ...

GSWELQRCREENQELRDAIRQSNQILREVSERLLHFQASQREEKEFLMAKFQEARKLVEELGLVKLE

Non polymer #2 9JE

InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2

InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2

SMILES: C(CCO)CCO

C(CCO)CCO

Non polymer #3 BTB

InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2

InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2

SMILES: C(CO)N(CCO)C(CO)(CO)CO

C(CO)N(CCO)C(CO)(CO)CO

Non polymer #4 ER3

InChI=1S/Er/q+3

InChI=1S/Er/q+3

SMILES: [Er+3]

[Er+3]

Non polymer #5 PG4

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

SMILES: C(COCCOCCOCCO)O

C(COCCOCCOCCO)O

Non polymer #6 PRO

InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

SMILES: C1C[C@H](NC1)C(=O)O

C1C[C@H](NC1)C(=O)O

Non polymer #7 TB

InChI=1S/Tb/q+3

InChI=1S/Tb/q+3

SMILES: [Tb+3]

[Tb+3]

Non polymer #8 YT3

InChI=1S/Y/q+3

InChI=1S/Y/q+3

SMILES: [Y+3]

[Y+3]

Biounit #1 homo-tetramer

Reference