Structure of PDB 1y0g Chain A Binding Site BS01

Receptor Information

>1y0g Chain A (length=169) Species: 562 (Escherichia coli)

ADYKIDKEGQHAFVNFRIQHLGYSWLYGTFKDFDGTFTFDEKNPAADKVN
VTINTTSVDTNHAERDKHLRSADFLNTAKYPQATFTSTSVKKDGDELDIT
GDLTLNGVTKPVTLEAKLIGQGDDPWGGKRAGFEAEGKIKLKDFNIKTDL
GPASQEVDLIISVEGVQQK

Ligand information

• Ligand ID: 8PP
• InChI: InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+
• InChIKey: VUNQJPPPTJIREN-CMAXTTDKSA-N
• SMILES:
  CACTVS 3.341: CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/Cc1ccccc1O
  OpenEye OEToolkits 1.5.0: CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc1ccccc1O)C)C)C)C)C)C)C)C
  OpenEye OEToolkits 1.5.0: CC(=CCCC(=CCC/C(=C/CC/C(=C/CCC(=CCC/C(=C/CCC(=CCCC(=CCc1ccccc1O)C)C)/C)C)/C)/C)C)C
  CACTVS 3.341: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1ccccc1O
  ACDLabs 10.04: Oc1ccccc1C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)C
• Formula: C46 H70 O
• Name: 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOL
• DrugBank: DB03232
• ZINC: ZINC000004096912
• PDB chain: 1y0g Chain A Residue 320

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1y0g CRYSTAL STRUCTURE OF THE ESCHERICHIA COLI YCEI PERIPLASMIC PROTEIN
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): I40 H42 L48 F52 K70 V71 V73 I75 R87 L91 F96 F107 I121 F155 L172 V179 I183 V185
• Binding residue (residue number reindexed from 1): I18 H20 L26 F30 K48 V49 V51 I53 R65 L69 F74 F85 I99 F133 L150 V157 I161 V163
• Annotation score: 1

External links

• PDB: RCSB:1y0g, PDBe:1y0g, PDBj:1y0g
• PDBsum: 1y0g
• UniProt: P0A8X2|YCEI_ECOLI Protein YceI (Gene Name=yceI)