Structure of PDB 6cay Chain B Binding Site BS01

Receptor Information

>6cay Chain B (length=165) Species: 4932 (Saccharomyces cerevisiae)

DHLVIEANINAPLGKVVNLLYGEDVSYYERILKAQKNFEISPIPNNFLTK
KIRDYAYTKPLSGSIGPSKTKCLITDTLEHYDLEDYVKVLSITKNPDVPS
GNIFSVKTVFLFSWDKNNSTKLTVYNSVDWTGKSWIKSMIEKGTFDGVAD
TTKIMISEIKKILSD

Ligand information

• Ligand ID: ERG
• InChI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
• InChIKey: DNVPQKQSNYMLRS-APGDWVJJSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
  OpenEye OEToolkits 1.5.0: CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
  CACTVS 3.341: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
  CACTVS 3.341: CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C3=CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
  ACDLabs 10.04: OC4CCC3(C(=CC=C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C4)C
• Formula: C28 H44 O
• Name: ERGOSTEROL
• ChEMBL: CHEMBL1232562
• DrugBank: DB04038
• ZINC: ZINC000004084618
• PDB chain: 6cay Chain B Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6cay Molecular basis for sterol transport by StART-like lipid transfer domains.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): P918 T944 N946 M990 G994 G998 V999 T1002
• Binding residue (residue number reindexed from 1): P67 T93 N95 M139 G143 G147 V148 T151
• Annotation score: 4

External links

• PDB: RCSB:6cay, PDBe:6cay, PDBj:6cay
• PDBsum: 6cay
• PubMed: 29467216
• UniProt: Q06681|YSP2_YEAST Membrane-anchored lipid-binding protein YSP2 (Gene Name=YSP2)