Structure of PDB 7c1s Chain A Binding Site BS02

Receptor Information

>7c1s Chain A (length=433) Species: 882378 (Mycetohabitans rhizoxinica HKI 454)

GSHMDASVMSTTYALSAAQTEIWLAQQLYPDSPVYNIAQYTVIEGVIEPA
VFEAALRQVIDEADTLRLQFIDSDDGLRQRIGTPAWSMPVLDLTAQADPQ
AAAQAWMRADYQQPVNLTQGPLFCYALLKVAPAQWMWYQRYHVIMMDGYG
AYLIAQRVAYVYSALCEGTTPAECDFGSILQLLESDAQYQISAQRAQDEA
YWLKHCANWSEPATLASRSAPVLQQRLRQTTYLAIQALGDAPDARRLAQF
MTAAMAAYLYRFTGEQDVVLGLPVKVRFGADRHIPGMKSNTLPLRLTMRP
GMNLSSLMQQAAQEMQSGLRHQRYPSEALRRQLGMPSGQRLFGTTVNVMP
FDLDLSFGGYSATNHNLLNGPAEDLMLGVYWTPGSHQLRIDFDANPACYT
PEGLGAHQRRFIRFMQVLAADATQPIDSIDLLD

Ligand information

• Ligand ID: FGU
• InChI: InChI=1S/C10H20N2O2S/c1-7(2)6-9(11)10(14)15-5-4-12-8(3)13/h7,9H,4-6,11H2,1-3H3,(H,12,13)/t9-/m0/s1
• InChIKey: FGUKBCKKFXHYHQ-VIFPVBQESA-N
• SMILES:
  CACTVS 3.385: CC(C)C[CH](N)C(=O)SCCNC(C)=O
  OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](C(=O)SCCNC(=O)C)N
  CACTVS 3.385: CC(C)C[C@H](N)C(=O)SCCNC(C)=O
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)SCCNC(=O)C)N
• Formula: C10 H20 N2 O2 S
• Name: S-(2-acetamidoethyl) (2S)-2-azanyl-4-methyl-pentanethioate
• PDB chain: 7c1s Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7c1s Engineering and elucidation of the lipoinitiation process in nonribosomal peptide biosynthesis.
• Resolution: 2.586 Å
• Binding residue (original residue number in PDB): S287 N288 T289
• Binding residue (residue number reindexed from 1): S289 N290 T291
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 6.3.2.-

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

External links

• PDB: RCSB:7c1s, PDBe:7c1s, PDBj:7c1s
• PDBsum: 7c1s
• PubMed: 33436600
• UniProt: E5ATN9