Structure of PDB 6sjy Chain A Binding Site BS01

Receptor Information

>6sjy Chain A (length=167) Species: 481743 (Paenibacillus sp. Y412MC10)

DTGTEVVYRRPEARDGTRVWELIRDTGSLDLNSPYCYMLLGDYFNDTCMI
AEHEGDIVGFISAFRSPRNPETLFVWQVAVASSHRRQGIAKAMLTGLMNQ
KACHGVRFIETTVSPSNMASRRLFLGYAEEKSIPSTVTVGYGAEMFPDGT
THEDEPLFVIGPFFNDI

Ligand information

• Ligand ID: 9YT
• InChI: InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
• InChIKey: YLZRFVZUZIJABA-YFKPBYRVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(=O)NCCC(C(=O)O)N
  CACTVS 3.385: CC(=O)NCC[CH](N)C(O)=O
  OpenEye OEToolkits 2.0.6: CC(=O)NCC[C@@H](C(=O)O)N
  CACTVS 3.385: CC(=O)NCC[C@H](N)C(O)=O
• Formula: C6 H12 N2 O3
• Name: (2~{S})-4-acetamido-2-azanyl-butanoic acid
• ZINC: ZINC000001530424
• PDB chain: 6sjy Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6sjy The architecture of the diaminobutyrate acetyltransferase active site provides mechanistic insight into the biosynthesis of the chemical chaperone ectoine.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D33 W79 Q80 T115 F127 E158
• Binding residue (residue number reindexed from 1): D30 W76 Q77 T112 F124 E155
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.3.1.178: diaminobutyrate acetyltransferase.

Gene Ontology

Molecular Function

• GO:0016746 acyltransferase activity
• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
• GO:0033816 diaminobutyrate acetyltransferase activity

Biological Process

• GO:0019491 ectoine biosynthetic process

External links

• PDB: RCSB:6sjy, PDBe:6sjy, PDBj:6sjy
• PDBsum: 6sjy
• PubMed: 31969391
• UniProt: D3EKC1