Structure of PDB 9f40 Chain A Binding Site BS02
Receptor Information
>9f40 Chain A (length=222) Species:
4932
(Saccharomyces cerevisiae) [
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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
Software
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 A Residue 301 [
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Receptor-Ligand Complex Structure
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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 L186 G194
Binding residue
(residue number reindexed from 1)
Q61 N68 F86 F90 T94 L167 G175
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:9f40
,
PDBe:9f40
,
PDBj:9f40
PDBsum
9f40
PubMed
UniProt
Q12200
|NPC1_YEAST NPC intracellular sterol transporter 1-related protein 1 (Gene Name=NCR1)
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