Structure of PDB 8tcc Chain D Binding Site BS01

Receptor Information

>8tcc Chain D (length=244) Species: 28450 (Burkholderia pseudomallei)

QMPIQRVGVRAVRHPLTVRTAEGETQATVGTWNLDVHLPADQKGTHMSRF
VALLEERGGPLTADAFRTMLATMLEKLEARAGRIEVSFPYFVNKTAPVSG
VRSLLDYEVTLTGDVRDLTRVFAKVLVPVTSLCPCSKKIQYGAHNQRSHV
TIDAELAADVPVEDLIRIAEEEASCELWGLLKRPDEKFVTERAYENPKFV
EDLVRDVARRLDADERIVAYVLEAENFESIHNHSAYALIERDKR

Ligand information

• Ligand ID: ZS9
• InChI: InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12+,13-,14+/m0/s1
• InChIKey: UJADCNYXDHHISU-PDWCTOEPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1C2CCC(=C)C3CCC(=C)C3C2OC1=O
  CACTVS 3.385: C[CH]1[CH]2CCC(=C)[CH]3CCC(=C)[CH]3[CH]2OC1=O
  CACTVS 3.385
  OpenEye OEToolkits 2.0.7: C[C@H]1[C@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@@H]2OC1=O
  ACDLabs 12.01: C=C1CCC2C(C)C(=O)OC2C2C1CCC2=C
• Formula: C15 H20 O2
• Name: dehydrocostus lactone, bound form
• PDB chain: 8tcc Chain D Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8tcc Combatting melioidosis with chemical synthetic lethality
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): C154 X156 H166 F221 I252 H253
• Binding residue (residue number reindexed from 1): C133 X135 H144 F199 I230 H231
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003933 GTP cyclohydrolase activity
• GO:0003934 GTP cyclohydrolase I activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0046654 tetrahydrofolate biosynthetic process

External links

• PDB: RCSB:8tcc, PDBe:8tcc, PDBj:8tcc
• PDBsum: 8tcc
• UniProt: A0A069BB45