Structure of PDB 4tq3 Chain B Binding Site BS01

Receptor Information

>4tq3 Chain B (length=284) Species: 224325 (Archaeoglobus fulgidus DSM 4304)

SKYLRLLRPVAWLCFLLPYAVGFGFGITPNASLQHAVLGLLSFAFWMAFS
FTINALYDRDVDRLHDGLNLSMQPLVTGEISVREAWLYCIAFLALSLATA
AAINEKFFLAMLGANIIGYVYSAPPRFKAWPVMDVICNALAAVLAFYAGL
SIGGAEVPIAIYPAAFFLAATFYIPTAVSDYEFDKKAGLKNTPVFFGPER
ALKSLYPLSAITVILWAYVFLMAERIEIKVISPLIIAYTLIYTFIINSRW
DGEKLNVSPNLILTPFGIISALFIAYGFAVISVL

Ligand information

• Ligand ID: GPP
• InChI: InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
• InChIKey: GVVPGTZRZFNKDS-JXMROGBWSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C
  OpenEye OEToolkits 1.5.0: CC(=CCC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)C
  CACTVS 3.341: CC(C)=CCCC(/C)=C/CO[P@](O)(=O)O[P](O)(O)=O
  CACTVS 3.341: CC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
  ACDLabs 10.04: O=P(OP(=O)(OC/C=C(/CC\C=C(/C)C)C)O)(O)O
• Formula: C10 H20 O7 P2
• Name: GERANYL DIPHOSPHATE
• ChEMBL: CHEMBL41342
• DrugBank: DB02552
• ZINC: ZINC000008215849
• PDB chain: 4tq3 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4tq3 Structure of a Membrane-Embedded Prenyltransferase Homologous to UBIAD1.
• Resolution: 2.4076 Å
• Binding residue (original residue number in PDB): R22 S64 F65 N68 L88 G136 Y139 K146
• Binding residue (residue number reindexed from 1): R8 S50 F51 N54 L70 G118 Y121 K128
• Annotation score: 4
• Binding affinity: MOAD: Kd=3.2uM

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
• GO:0046872 metal ion binding

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane

External links

• PDB: RCSB:4tq3, PDBe:4tq3, PDBj:4tq3
• PDBsum: 4tq3
• PubMed: 25051182
• UniProt: O28625