Structure of PDB 3eut Chain A Binding Site BS01

Receptor Information

>3eut Chain A (length=379) Species: 5141 (Neurospora crassa)

LGLSITGLGVQYPPYSLGPDAIDILSKRYHPESPAMKKVLAINRYTGIDQ
RSSIGNPDHPLVNKPNPPTVKELHEVFMSDGVPLAVEASRKAMAEARLVP
AQITHMVSTTCTDSANPGYDHYVAKELGLSDRLEKVLLHGIGCSGGLAAL
RTAANLCLGHTARGKPARILVLALEVSTTMVRSELESIDALQETRIGIAL
FSDCASAVILSNGIGEAPGKPAIYDLLGWENRVIPDSEHDLGFDVDPMGW
KVVLSPRVPVLAKASLQPTYADLLSSLQDQLPSSYQKPADFDWAMHPGGA
TILSGAESAMGLTPEHMRASYDRYINHGNSSSATIFSVLNRLREKDMDAL
APGGKVKEYVVGCAFGPGINVEMCMLKRR

Ligand information

• Ligand ID: DCR
• InChI: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
• InChIKey: VKOBVWXKNCXXDE-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CCCCCCCCCCCCCCCCCCC
  OpenEye OEToolkits 1.5.0: CCCCCCCCCCCCCCCCCCCC(=O)O
  CACTVS 3.341: CCCCCCCCCCCCCCCCCCCC(O)=O
• Formula: C20 H40 O2
• Name: icosanoic acid
• ChEMBL: CHEMBL1173381
• ZINC: ZINC000006920376
• PDB chain: 3eut Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3eut Distinct Structural Elements Dictate the Specificity of the Type III Pentaketide Synthase from Neurospora crassa.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): L26 I31 R60 A152 S186 T187 V190 F210 F252 V261
• Binding residue (residue number reindexed from 1): L17 I22 R51 A143 S177 T178 V181 F201 F243 V252
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C152 F210 H305 N338
• Catalytic site (residue number reindexed from 1): C143 F201 H296 N329

Gene Ontology

Molecular Function

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

Biological Process

• GO:0009058 biosynthetic process

External links

• PDB: RCSB:3eut, PDBe:3eut, PDBj:3eut
• PDBsum: 3eut
• PubMed: 18940668
• UniProt: Q7S6N4