Structure of PDB 9f40 Chain D Binding Site BS03

Receptor Information

>9f40 Chain D (length=222) Species: 4932 (Saccharomyces cerevisiae)

TATCAMYGNCGKKSVFGNELPCPVPRSFEPPVLSDETSKLLVEVCGEEWK
EVRYACCTKDQVVALRDNLQKAQPLISSCPACLKNFNNLFCHFTCAADQG
RFVNITKVEKSKEDKDIVAELDVFMNSSWASEFYDSCKNIKFSATNGYAM
DLIGGGAKNYSQFLKFLGDAKPMLGGSPFQINYKYDLANEEKEWQEFNDE
VYACDDAQYKCACSDCQESCPH

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: 9f40 Chain D Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9f40 Structural and biochemical analysis of ligand binding in yeast Niemann-Pick type C 1-related protein
• Resolution: 2.44 Å
• Binding residue (original residue number in PDB): Q80 N87 F105 F109 T113 I172 L186 G194 G195 S196
• Binding residue (residue number reindexed from 1): Q61 N68 F86 F90 T94 I153 L167 G175 G176 S177
• Annotation score: 4

External links

• PDB: RCSB:9f40, PDBe:9f40, PDBj:9f40
• PDBsum: 9f40
• UniProt: Q12200|NPC1_YEAST NPC intracellular sterol transporter 1-related protein 1 (Gene Name=NCR1)