Structure of PDB 8ixq Chain B Binding Site BS01

Receptor Information

>8ixq Chain B (length=429) Species: 1915 (Streptomyces lincolnensis)

GRALAFVWLMVEGAQVAAGGVAGYVRNLLDEQDALRDHLAERGWSVEFVL
GEPFYDPGAPGYDEERWRRVREHLAARGGRAVRLVSDSDGLDGWGEERFF
HALSATGAQLVLDTAERCDAVVAVSGTSAFARVPGMVQRQGGELAAKVLH
VHTFGLATHDTAHVPSPAEIAADGDVAFWTRQSDRVSVGYISRYTAELYA
RTYAIPAAALLPNRSAIPRHAPRFGVLTEERINERIAGLGLPAEGEFVVM
WGRNSAPGLDKGYHLLLEAARDLPGVVPVIATRRPDPGLRRLADRYAVPA
VLLDDQPFTHLSALLQSPRTLAAAFLGEAEPGAVSPMEAMWVARESGALV
IAADTGNLPEVVDDGAAGIVTRRTAADVADAVRRVRKLTADERRRMRAAA
AARVRARFDFAANVRELADAAVDRLAEVS

Ligand information

• Ligand ID: LW8
• InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
• InChIKey: SSISHJJTAXXQAX-ZETCQYMHSA-O
• SMILES:
  OpenEye OEToolkits 2.0.7: C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O
  OpenEye OEToolkits 2.0.7: C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)O
  CACTVS 3.385: C[N+](C)(C)[CH](CC1=CNC(=S)N1)C(O)=O
  CACTVS 3.385: C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(O)=O
• Formula: C9 H16 N3 O2 S
• Name: trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
• ChEMBL: CHEMBL4303270
• ZINC: ZINC000001530224
• PDB chain: 8ixq Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ixq Structure of glycosyltransferase LmbT in complex with GDP and ergothioneine
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): W101 G162 R260 G265
• Binding residue (residue number reindexed from 1): W94 G155 R253 G258
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016757 glycosyltransferase activity

External links

• PDB: RCSB:8ixq, PDBe:8ixq, PDBj:8ixq
• PDBsum: 8ixq
• UniProt: A9Y8T1