Structure of PDB 3w9k Chain A Binding Site BS01

Receptor Information
>3w9k Chain A (length=135) Species: 273063 (Sulfurisphaera tokodaii str. 7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVEKEIKTNQDIDVVMTIFSDPAFTIPQIFPGIASIKCIEPEIFEAEGK
FLAFSYKVKGRVYKGVDEVRIIYDSDRGNGILYIRKKDNNTLQIILEHDN
KLTAFLGKPYVSSNLDRLAENIDEIIRLERIKRKI
Ligand information
Ligand IDMYR
InChIInChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
InChIKeyTUNFSRHWOTWDNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC(=O)O
ACDLabs 12.01O=C(O)CCCCCCCCCCCCC
FormulaC14 H28 O2
NameMYRISTIC ACID
ChEMBLCHEMBL111077
DrugBankDB08231
ZINCZINC000001530417
PDB chain3w9k Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w9k A thermoacidophile-specific protein family, DUF3211, functions as a fatty acid carrier with novel binding mode.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F32 Y57 T104 A105 K109
Binding residue
(residue number reindexed from 1)		F31 Y56 T103 A104 K108
Annotation score4
Binding affinityMOAD: Kd=0.48uM
PDBbind-CN: -logKd/Ki=6.32,Kd=0.48uM
Enzymatic activity
Enzyme Commision number ?
External links