Structure of PDB 6wk9 Chain C Binding Site BS01

Receptor Information
>6wk9 Chain C (length=90) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVPTKLEVVAATPTSLLISWDAGHWWEWVTYYRITYGETGGNSPVQEFT
VPGYSSTATISGLKPGVDYTITVYAPTSDYGSPISINYRT
Ligand information
Ligand IDU4G
InChIInChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)
InChIKeyXPYXSZDENRDLKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCCCCCCC
ACDLabs 12.01C(C)CCCCCCNC(\N)=N
CACTVS 3.385CCCCCCCCNC(N)=N
OpenEye OEToolkits 2.0.7CCCCCCCCNC(=N)N
FormulaC9 H21 N3
NameN-octylguanidine
ChEMBLCHEMBL440685
DrugBank
ZINCZINC000001652272
PDB chain6wk9 Chain C Residue 101 [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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PDB6wk9 The structural basis of promiscuity in small multidrug resistance transporters.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		W31 Y56
Binding residue
(residue number reindexed from 1)		W29 Y54
Annotation score1
External links