Structure of PDB 8is0 Chain B Binding Site BS02

Receptor Information

>8is0 Chain B (length=373) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

HMVMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGY
VAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRT
LACLPGEFGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALV
HLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVY
SSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEH
NAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPV
DQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLR
ISPHVDVTVDELEQFAAALREAP

Ligand information

• Ligand ID: DHA
• InChI: InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
• InChIKey: UQBOJOOOTLPNST-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(=C)\N
  CACTVS 3.341: NC(=C)C(O)=O
  OpenEye OEToolkits 1.5.0: C=C(C(=O)O)N
• Formula: C3 H5 N O2
• Name: 2-AMINO-ACRYLIC ACID;
  2,3-DIDEHYDROALANINE
• DrugBank: DB02688
• PDB chain: 8is0 Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8is0 Structure of mycobacterial ergothioneine-biosynthesis C-S lyase EgtE.
• Resolution: 3.02 Å
• Binding residue (original residue number in PDB): A23 R202 K203 R337 R348
• Binding residue (residue number reindexed from 1): A25 R204 K205 R339 R350
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.4.-.-

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0016846 carbon-sulfur lyase activity
• GO:1990411 hercynylcysteine sulfoxide lyase activity (ergothioneine-forming)

Biological Process

• GO:0052699 ergothioneine biosynthetic process
• GO:0052704 ergothioneine biosynthesis from histidine via gamma-glutamyl-hercynylcysteine sulfoxide

External links

• PDB: RCSB:8is0, PDBe:8is0, PDBj:8is0
• PDBsum: 8is0
• PubMed: 38072054
• UniProt: A0R5M7|EGTE_MYCS2 Probable hercynylcysteine sulfoxide lyase (Gene Name=egtE)