Structure of PDB 8kih Chain A Binding Site BS01

Receptor Information

>8kih Chain A (length=291) Species: 37463 (Phoma)

TSPRLASLFACNRHEKFRECVAYADESYAESLEPVAISRLAKLGSCTAVL
YPQGDFDRLPATIDGYMAFLFLDDLIDNSTDMSYISEITSRFMSTAKGTP
TDDKRFFLLSRFFTDKRWDPQNLVLAIEEAQRFMDGALALRAIEIEERII
TVEEYLDIRVPNTAMGFMFRVIGFAQPELAEDLNRVMAEKPDLWDRVESP
SGKSVGIALDLFKVNGLHAEVCSYTNVVKIWQRESPVAIDLGEAIKFMVS
EFYRYEKEMAEALEELAEFSPGLAQAVRDVQGGTLGWMNAE

Ligand information

• Ligand ID: FGG
• InChI: InChI=1S/C20H35FO7P2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(21)15-27-30(25,26)28-29(22,23)24/h9,11,13H,6-8,10,12,14-15H2,1-5H3,(H,25,26)(H2,22,23,24)/b17-11+,18-13+,20-19-
• InChIKey: NZHGLLPGXYKTDW-HAQLZSGTSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC(=CCC/C(=C/CC/C(=C/CC/C(=C(/CO[P@@](=O)(O)OP(=O)(O)O)\F)/C)/C)/C)C
  CACTVS 3.370: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C(F)\CO[P](O)(=O)O[P](O)(O)=O
  ACDLabs 12.01: O=P(O)(O)OP(=O)(OCC(\F)=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)O
  CACTVS 3.370: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C(F)CO[P](O)(=O)O[P](O)(O)=O
  OpenEye OEToolkits 1.7.0: CC(=CCCC(=CCCC(=CCCC(=C(COP(=O)(O)OP(=O)(O)O)F)C)C)C)C
• Formula: C20 H35 F O7 P2
• Name: (2Z,6E,10E)-2-fluoro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate;
  2-fluoro-geranylgeranyl diphosphate
• ZINC: ZINC000058632132
• PDB chain: 8kih Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8kih Biosynthesis of Platelet Activating Factor Antagonist Phomactins Revealing a New Class of Type I Diterpene Synthase
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): L63 C66 F89 L90 D93 F153 R179 T183 A184 M188 L229 K233
• Binding residue (residue number reindexed from 1): L43 C46 F69 L70 D73 F133 R159 T163 A164 M168 L209 K213
• Annotation score: 1

External links

• PDB: RCSB:8kih, PDBe:8kih, PDBj:8kih
• PDBsum: 8kih