Structure of PDB 6loo Chain A Binding Site BS02

Receptor Information

>6loo Chain A (length=347) Species: 1218173 (Alkalihalobacillus alcalophilus ATCC 27647 = CGMCC 1.3604)

KVPTQPIPLMMNIFRDVLPTVHRYYDQWKERAKSIPDPELRAQALDALER
KEFHCEGGGIYGLLARDRFDELIQFIIAYQIMCDYLDNLCDQSDYLDPKD
FRSLHNALLAALTPGEPLVNYYQYRIEQEDGGYLHELIETCQHILVTFPS
FRMVQENMLELSQLYGDLQVHKHVVKEERIPRLEAWFNEHKEKMPEMTWF
EFSACTGSTLGVYTLATYATKEGLTSEQADVIKAGYFPWVQGVHLLLDYF
IDQEEDIADDELNFLFYYENEEQMIERFQYFVQKAEESLSTLPDPKFHRH
IWRGIIAIYLSDEKVQKNKELKKKSKQMIKMGGLPSLLFYLNSWIYR

Ligand information

• Ligand ID: ELU
• InChI: InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,20H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+/t20-/m1/s1
• InChIKey: SJMIVFIDXGVUHA-WKWVIOPWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
  OpenEye OEToolkits 2.0.7: CC(CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
  CACTVS 3.385: C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)C
  CACTVS 3.385: C[C@@H](CCO[P](O)(=O)O[P](O)(O)=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
• Formula: C20 H38 O7 P2
• Name: phosphono [(3~{R},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
• PDB chain: 6loo Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6loo Characterization of Class IB Terpene Synthase: The First Crystal Structure Bound with a Substrate Surrogate.
• Resolution: 1.99 Å
• Binding residue (original residue number in PDB): R51 K52 H55 G58 Q81 T210 H245 I306
• Binding residue (residue number reindexed from 1): R50 K51 H54 G57 Q80 T209 H244 I305
• Annotation score: 1

External links

• PDB: RCSB:6loo, PDBe:6loo, PDBj:6loo
• PDBsum: 6loo
• PubMed: 32227910
• UniProt: A0A094YZ24