2024-12-07_00000411|ligand|9FZ0

Crystal structure of SusG from Bacteroides thetaiotaomicron covalently bound to alpha-1,6 branched pseudo-trisaccharide activity-based probe; X-ray diffraction 2.65Å

Protein #1 690 residues (94% resolved)

Raw Sequence ...

MGSSHHHHHHSSENLYFQGHMSDDKNITDPAPEPEPPVEGQWTALTASPDTWDETKRADISYQLLLYSFADSDGDGYGDLNGVTQKLDYLNQLGVKALWLSPIHPCMSYHGYDVTDYTKVNPQLGTESDFDRLVTEAHNRGIKIYLDYVMNHTGTAHPWFTEASSSSESPYRNYYSFSEDPKTDIAAGKIAMITQEGAAGYNAAEWFQVSDETAAVKGLLKFTLDWSNAPSPILVVSTGTKADEDNPDTGTDNAKYLYYGEDICKKFYDKGNNIYELTVDFESTWGLLIRTSNASFWPSGTKYGASSSSEKLALNKDFKLTNAGNPANIMFDSQQITYFHSHFCTDWFADLNYGPVDQAGESPAYQAIADAAKGWIARGVDGLRLDAVKHIYHSETSEENPRFLKMFYEDMNAYYKQKGHTDDFYMIGEVLSEYDKVAPYYKGLPALFEFSFWYRLEWGINNSTGCYFAKDILSYQQKYANYRSDYIEATKLSNHDEDRTSSKLGKSADKCKLAAAVLLTSAGHPYIYYGEELGLYGTKDNGDEYVRSPMLWGDSYTTNYTDKTDATVSKNVKTVADQQADTHSLLNIYFSLTRLRNTYPALAEGNMTKHSVYNESQEKDYKPIAAWYMTKDNEKLLVIHNFGGTAMQLPLTDKIEKVLFVNGETQQNTDSDSYTLKLGGYASVVFKLGN

Canonical Sequence ...

Non polymer #2 A1ILG

InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1

SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H]2[C@H]1O2)O)O)O)O

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H]2[C@H]1O2)O)O)O)O

Non polymer #3 ACT

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

SMILES: CC(=O)[O-]

CC(=O)[O-]

Non polymer #4 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #5 IMD

InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1

SMILES: c1c[nH+]c[nH]1

c1c[nH+]c[nH]1

Non polymer #6 OC9

InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

SMILES: CCCCCCCCO

CCCCCCCCO

Non polymer #7 PBW

InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3-,4+,5+,6-,7-

SMILES: C(C1[C@H]([C@@H](C(C([C@H]1O)O)O)O)O)O

C(C1[C@H]([C@@H](C(C([C@H]1O)O)O)O)O)O

Biounit #1 hetero-1-2-mer

Biounit #2 hetero-1-1-mer

Reference