Structure of PDB 2d4q Chain B Binding Site BS01

Receptor Information
>2d4q Chain B (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEEFKALKTLSIFYQAGTSKAGNPIFYYVARRFKTGQINGDLLIYHVLLT
LKPYYAKPYEIVVDLTHTGPSNRFKTDFLSKWFVVFPGFAYDNVSAVYIY
NCNSWVREYTKYHERLLTGLSKRLVFIDCPGKLAEHIEHEQQKLPAATLA
LEEDLKVFHNALKLAHKDTKVSIKVGSTAVQVTSAERTKVLGQSVFLNDI
YYASEIEEICLVDENQFTLTIANQGTPLTFMHQECEAIVQSIIHIRTRWE
LSQPD
Ligand information
Ligand IDOXN
InChIInChI=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
InChIKeyIVKNZCBNXPYYKL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
CACTVS 3.341CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
FormulaC34 H62 O11
NameOXTOXYNOL-10;
ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXYPOLY(OXY-1,2-ETHANEDIYL);
TRITON X-100
ChEMBLCHEMBL1235043
DrugBank
ZINCZINC000058633062
PDB chain2d4q Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2d4q A novel bipartite phospholipid-binding module in the neurofibromatosis type 1 protein
Resolution2.3 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 score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2d4q, PDBe:2d4q, PDBj:2d4q
PDBsum2d4q
PubMed16397625
UniProtP21359|NF1_HUMAN Neurofibromin (Gene Name=NF1)

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