Structure of PDB 6l8a Chain C Binding Site BS01

Receptor Information

>6l8a Chain C (length=429) Species: 920 (Acidithiobacillus ferrooxidans)

VAVPMDSTGPYRTVSHPENAPSGVDAGVGPSEWTHAYANPAHNAAFPVPD
DAPEWIRNGVSWLFPEARAWPLANPPFGSKTYGAAEASVTQTQFYGNALG
PSVVDGVVYAESDDMFAYAVNAKTGKLIWRASPVGNNLMGNPLVIGNTVY
LSAGSVAFNSARGLNVSFNGIYALNRSNGKLLWYFATPGETMATPAYDNN
TLFIADGAGNAFGINATTGKQVWKTHVGGMDNMSSVTAYRHNIYFAMAIK
PYLYCLNESNGHIVWKGTIPGAIGDVSPAAADGVVVLDATTSNVIRAFDA
KTGAVLWTRNMGSPAFKGGVPMIHNNIVYVGNPVASTYQAYELKTGKLLW
TWHVPTKGAGRSAPTYYKGLLYITTGQYIFVVNPATGKELHQHHIGGQFG
IESPVIVGGTVYLTNSWDWIMAIPLKTIS

Ligand information

• Ligand ID: BAL
• InChI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
• InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: NCCC(O)=O
  OpenEye OEToolkits 1.7.0: C(CN)C(=O)O
  ACDLabs 12.01: O=C(O)CCN
• Formula: C3 H7 N O2
• Name: BETA-ALANINE
• ChEMBL: CHEMBL297569
• DrugBank: DB03107
• ZINC: ZINC000004658555
• PDB chain: 6l8a Chain C Residue 504

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6l8a Reaction mechanism of tetrathionate hydrolysis based on the crystal structure of tetrathionate hydrolase from Acidithiobacillus ferrooxidans.
• Resolution: 1.95005 Å
• Binding residue (original residue number in PDB): T271 H308 I309
• Binding residue (residue number reindexed from 1): T225 H262 I263
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.12.1.-

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

Cellular Component

• GO:0005886 plasma membrane

External links

• PDB: RCSB:6l8a, PDBe:6l8a, PDBj:6l8a
• PDBsum: 6l8a
• PubMed: 33103311
• UniProt: B7J3C9|TTH_ACIF2 Tetrathionate hydrolase (Gene Name=tth)