Structure of PDB 7e7u Chain B Binding Site BS02

Receptor Information

>7e7u Chain B (length=270) Species: 305 (Ralstonia solanacearum)

SSVQTAATSWGTVPSIAVYTANNGKITERCWDGKGWYTGAFNEPGDNVSV
TSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTSSTVPDQTAATSW
GTVPSIAVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIH
IAVYASTGTTTTEWCWDGNGWTKGAYTSSTVPGDQTAATSWGTVPSIRVY
TANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIAVYASTGT
TTTEWCWDGNGWTKGAYTAT

Ligand information

• Ligand ID: R2F
• InChI: InChI=1S/C41H53N5O9/c1-6-44(7-2)28-14-16-32-34(22-28)55-35-23-29(45(8-3)9-4)15-17-33(35)36(32)30-12-10-11-13-31(30)40(50)52-21-20-51-19-18-46-24-27(42-43-46)25-53-41-39(49)38(48)37(47)26(5)54-41/h10-17,22-24,26,36-39,41,47-49H,6-9,18-21,25H2,1-5H3/t26-,37+,38+,39-,41+/m0/s1
• InChIKey: ODXMNHGJTHCYBO-XFBFBVLGSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCn5cc(nn5)CO[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)N(CC)CC
  OpenEye OEToolkits 2.0.7: CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCn5cc(nn5)COC6C(C(C(C(O6)C)O)O)O)N(CC)CC
  CACTVS 3.385: CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCn5cc(CO[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)nn5
  CACTVS 3.385: CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCn5cc(CO[CH]6O[CH](C)[CH](O)[CH](O)[CH]6O)nn5
• Formula: C41 H53 N5 O9
• Name: 2-[2-[4-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
• PDB chain: 7e7u Chain B Residue 406

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7e7u Crystal structure of RSL mutant in complex with Ligand
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): R199 E210 G217 W218 Y219 G221 A222 W258
• Binding residue (residue number reindexed from 1): R198 E209 G216 W217 Y218 G220 A221 W257
• Annotation score: 1

External links

• PDB: RCSB:7e7u, PDBe:7e7u, PDBj:7e7u
• PDBsum: 7e7u
• UniProt: A0A0S4WQH1