Structure of PDB 6w3r Chain B Binding Site BS01

Receptor Information
>6w3r Chain B (length=251) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIDPFTKTSLYESTLKNQTDLLKVTQSTVEDFRSTNQSFTRALEKDIANL
PYQSLITEENIINNVGPILKYYRHSINALNVYLGLNNGKVLLSQKSKMPE
LRDDLDIKTKDWYQEALKTNDIFVTPAYLDTVLKQYVITYSKAIYKDGKI
IGVLGVDIPSEDLQNLVAKTPGNTFLFDQKNKIFAATNKELLNPSIDHSP
VLNAYKLNGDNNFFSYKLNNEERLGACTKVFAYTACITESADIINKPIYK
A
Ligand information
Ligand IDI2M
InChIInChI=1S/C7H15NO2/c1-4-7(2,3)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1
InChIKeyAQIFZAKDNFZWND-RXMQYKEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C)(C)[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)C(C)(CC)C
OpenEye OEToolkits 1.5.0CCC(C)(C)C(C(=O)O)N
CACTVS 3.341CCC(C)(C)[CH](N)C(O)=O
CACTVS 3.341CCC(C)(C)[C@H](N)C(O)=O
FormulaC7 H15 N O2
Name3-methyl-L-alloisoleucine;
beta-methylisoleucine
ChEMBL
DrugBank
ZINCZINC000014967114
PDB chain6w3r Chain B Residue 301 [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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PDB6w3r Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		Y118 K149 W151 Y167 D169 T170 D196
Binding residue
(residue number reindexed from 1)		Y82 K110 W112 Y128 D130 T131 D157
Annotation score1
Binding affinityMOAD: Kd=484uM
Enzymatic activity
Enzyme Commision number ?
External links