2024-03-16_00000077|ligand|8P1G

Crystal structure of inactive TtCE16 in complex with acetate; X-ray diffraction 1.42Å

Protein #1 353 residues (92% resolved)

Raw Sequence ...

SIKSHKDHNFETLVTFGDAYTDNGRLGYYINHGGKAPRPGTMHDETTTTASGGLSWAQFAARDAGATLMDYAVSGAVCSNQIVSRYFDLINRTFPAILDDEIPSFQADVLFKSLYPHRTAENTVYAVWIGTNDLGWGAFLSDSQTPGKTISDFVSCVFSVLDHVYKTGGRRFVILNTVPLELAPLYALPENGGTLDSQYWNTKTKYNMTEYGQKIREYSTSVNTMLENGALVMASLKKRWPKAMVDVFDVHSLFNDIYNAPTKYLDAPHNVNSYYHQCGPAGSPCTDQPGSLNGYMWYDELHPSNKTSSIVARNFLDVVAGKSKYGTRFHRLEQKLISEEDLNSAVDHHHHHH

Canonical Sequence ...

Non polymer #2 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

SMILES: CC(=O)[O-]

CC(=O)[O-]

Non polymer #3 B3P

InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

SMILES: C(CNC(CO)(CO)CO)CNC(CO)(CO)CO

C(CNC(CO)(CO)CO)CNC(CO)(CO)CO

Non polymer #4 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #5 NAG

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

Non polymer #6 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Non polymer #7 PG4

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

Biounit #1 hetero-1-1-1-mer

Reference