Structure of PDB 3q1x Chain A Binding Site BS01

Receptor Information

>3q1x Chain A (length=267) Species: 5759 (Entamoeba histolytica)

MDNYIYSIAHQLYEMYLQDEDAFHSKRDYPHKKVFTELQKLRKIFFPDFF
MKHQKITESHIASELTKLVDYIKDSVTAYNDELFAHQCVMAILEKLPSIK
RTLKTDLIAAYAGDPAAPGLSLIIRCYPGFQAVIVYRIAHVLYECGERYY
CREMMESVHSYTSIDIHPGASIKGHFFIDHGVGVVIGETAIIGEWCRIYQ
SVTLGAMHFQEEGGVIKRGTKRHPTVGDYVTIGTGAKVLGNIIVGSHVRI
GANCWIDRDVDSNQTVY

Ligand information

• Ligand ID: SER
• InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
• InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
• SMILES:
  CACTVS 3.341: N[CH](CO)C(O)=O
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)O
  CACTVS 3.341: N[C@@H](CO)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CO
  OpenEye OEToolkits 1.5.0: C([C@@H](C(=O)O)N)O
• Formula: C3 H7 N O3
• Name: SERINE
• ChEMBL: CHEMBL11298
• DrugBank: DB00133
• ZINC: ZINC000000895034
• PDB chain: 3q1x Chain A Residue 314

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3q1x Structural and biochemical studies of serine acetyltransferase reveal why the parasite Entamoeba histolytica cannot form cysteine synthase complex
• Resolution: 1.59 Å
• Binding residue (original residue number in PDB): H208 R222 H223
• Binding residue (residue number reindexed from 1): H208 R222 H223
• Annotation score: 5
• Binding affinity: PDBbind-CN: -logKd/Ki=5.33,Ki=4.7uM

Enzymatic activity

• Enzyme Commision number: 2.3.1.30: serine O-acetyltransferase.

Gene Ontology

Molecular Function

• GO:0009001 serine O-acetyltransferase activity
• GO:0016746 acyltransferase activity

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:3q1x, PDBe:3q1x, PDBj:3q1x
• PDBsum: 3q1x
• PubMed: 21297164
• UniProt: Q9U8X2