Structure of PDB 2d4q Chain B Binding Site BS01
Receptor Information
>2d4q Chain B (length=255) Species:
9606
(Homo sapiens) [
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KEEFKALKTLSIFYQAGTSKAGNPIFYYVARRFKTGQINGDLLIYHVLLT
LKPYYAKPYEIVVDLTHTGPSNRFKTDFLSKWFVVFPGFAYDNVSAVYIY
NCNSWVREYTKYHERLLTGLSKRLVFIDCPGKLAEHIEHEQQKLPAATLA
LEEDLKVFHNALKLAHKDTKVSIKVGSTAVQVTSAERTKVLGQSVFLNDI
YYASEIEEICLVDENQFTLTIANQGTPLTFMHQECEAIVQSIIHIRTRWE
LSQPD
Ligand information
Ligand ID
OXN
InChI
InChI=1S/C34H62O11/c1-33(2,3)30-34(4,5)31-6-8-32(9-7-31)45-29-28-44-27-26-43-25-24-42-23-22-41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-35/h6-9,35H,10-30H2,1-5H3
InChIKey
IVKNZCBNXPYYKL-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
OpenEye OEToolkits 1.5.0
CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
CACTVS 3.341
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
Formula
C34 H62 O11
Name
OXTOXYNOL-10;
ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXYPOLY(OXY-1,2-ETHANEDIYL);
TRITON X-100
ChEMBL
CHEMBL1235043
DrugBank
ZINC
ZINC000058633062
PDB chain
2d4q Chain B Residue 702 [
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Receptor-Ligand Complex Structure
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PDB
2d4q
A novel bipartite phospholipid-binding module in the neurofibromatosis type 1 protein
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
Y1587 V1622 F1633 W1641 Y1668
Binding residue
(residue number reindexed from 1)
Y28 V63 F74 W82 Y109
Annotation score
1
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:2d4q
,
PDBe:2d4q
,
PDBj:2d4q
PDBsum
2d4q
PubMed
16397625
UniProt
P21359
|NF1_HUMAN Neurofibromin (Gene Name=NF1)
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