Structure of PDB 6w3o Chain A Binding Site BS01

Receptor Information
>6w3o Chain A (length=244) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDPFTKTSLYESTLKNQTDLLKVTQSTVEDFRSTNQSFTRALEKDIANLP
YQSLITEENIINNVGPILKYYRHSINALNVYLGLNNGKVLLSQKSMPELR
DDLDIKTKDWYQEALKTNDIFVTPAYLDTVLKQYVITYSKAIYKDGKIIG
VLGVDIPSEDLQNLVAKTPGNTFLFDQKNKIFAATNKELLNPSIDHSPVL
NAYKLNGDNNFFSYKLNNEERLGACTKVFAYTACITESADIINK
Ligand information
Ligand IDSKG
InChIInChI=1S/C7H15NO2/c1-4(2)5(3)6(8)7(9)10/h4-6H,8H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyVFEDCKXLINRKLV-WDSKDSINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(C)C(C(=O)O)N
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)O)N)C(C)C
CACTVS 3.385CC(C)[CH](C)[CH](N)C(O)=O
CACTVS 3.385CC(C)[C@H](C)[C@H](N)C(O)=O
FormulaC7 H15 N O2
Name 4-methylisoleucine;
2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic acid
ChEMBL
DrugBank
ZINCZINC000001707292
PDB chain6w3o 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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PDB6w3o Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		Y118 K149 W151 Y167 D169 T170 D196
Binding residue
(residue number reindexed from 1)		Y81 K108 W110 Y126 D128 T129 D155
Annotation score1
Binding affinityMOAD: Kd=324uM
Enzymatic activity
Enzyme Commision number ?
External links