Structure of PDB 6o6l Chain D Binding Site BS01

Receptor Information

>6o6l Chain D (length=402) Species: 981222 (Chloracidobacterium thermophilum B)

DRKAWQRHYRAVRAVSEAICQPLETEDYVVQPMPDVSPPKWHLGHTSWFF
ETFILKSGLADYRPFHPRYDYIFNSYYEAVGARHPRPQRGLLTRPTVSEV
YAYRAHVDAAVERFIAHSDTRTWAALQPILELGLHHEQQHQELLLTDIKA
ILATNPLDPVYRPTGDWHIVEGGRYAIGHAGRGFAFDNEGPRHDVLLRPC
RIAARPVTNGEFLAFMADGGYRRPELWLSDGWAAVTARGWEAPLYWRQAA
DGTWETLTLHGVQPVAPYEPVCHISFYEADAYARWAGKRLPTEAEWEVVA
ARLPVTGNFYESGVLHPRPVSVSAAFYGDVWVWTASPYVGYPGFRPVSGA
LGEYNGKFMCNQMVLRGGSCATSLTHIRSTYRNFFPPDARWQFTGVRLAE
DM

Ligand information

• Ligand ID: AVJ
• InChI: InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1
• InChIKey: GPPYTCRVKHULJH-QMMMGPOBSA-O
• SMILES:
  CACTVS 3.385: C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O
  ACDLabs 12.01: O=C(O)C(Cc1cncn1)[N+](C)(C)C
  CACTVS 3.385: C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O
  OpenEye OEToolkits 1.7.6: C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O
  OpenEye OEToolkits 1.7.6: C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O
• Formula: C9 H16 N3 O2
• Name: N,N,N-trimethyl-histidine;
  Hercynine
• PDB chain: 6o6l Chain D Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6o6l Crystal Structure of the Ergothioneine Sulfoxide Synthase fromCandidatus Chloracidobacterium thermophilumand Structure-Guided Engineering To Modulate Its Substrate Selectivity.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): H153 Q156 H157 N414 F415 F416
• Binding residue (residue number reindexed from 1): H136 Q139 H140 N383 F384 F385
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Biological Process

• GO:0052699 ergothioneine biosynthetic process

External links

• PDB: RCSB:6o6l, PDBe:6o6l, PDBj:6o6l
• PDBsum: 6o6l
• PubMed: 32257583
• UniProt: G2LET6