Structure of PDB 6w3r Chain A Binding Site BS01

Receptor Information
>6w3r Chain A (length=245) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPFTKTSLYESTLKNQTDLLKVTQSTVEDFRSTNQSFTRALEKDIANLPY
QSLITEENIINNVGPILKYYRHSINALNVYLGLNNGKVLLSQKSAKMPEL
RDDLDIKTKDWYQEALKTNDIFVTPAYLDTVLKQYVITYSKAIYKDGKII
GVLGVDIPSEDLQNLVAKTPGNTFLFDQKNKIFAATNKELLNPSIDHSPV
LNAYKLNGDNNFFSYKLNNEERLGACTKVFAYTACITESADIINK
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 A 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 D196
Binding residue
(residue number reindexed from 1)		Y80 K109 W111 Y127 D129 D156
Annotation score1
Binding affinityMOAD: Kd=484uM
Enzymatic activity
Enzyme Commision number ?
External links