Structure of PDB 5r5w Chain A Binding Site BS01

Receptor Information
>5r5w Chain A (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMPFPKDCSQAMLNGDTTSGLYTIYLNGDKAQALEVFCDMTSDGGGWIVF
LRRKNGRENFYQNWKAYAAGFGDRREEFWLGLDNLNKITAQGQYELRVDL
RDHGETAFAVYDKFSVGDAKTRYKLKVEGYSGTAGDSMAYHNGRSFSTFD
KNCALSYKGAFWYRNCHRVNLMGRYGDNNHSQGVNWFHWKGHEHSIQFAE
MKLRPSNFRNL
Ligand information
Ligand IDEJQ
InChIInChI=1S/C12H15FN2O/c13-10-3-5-11(6-4-10)14-12(16)9-15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,16)
InChIKeyXUHKVJOCQINJLO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)CN2CCCC2)F
CACTVS 3.385Fc1ccc(NC(=O)CN2CCCC2)cc1
FormulaC12 H15 F N2 O
Name~{N}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide
ChEMBLCHEMBL1406979
DrugBank
ZINCZINC000000527883
PDB chain5r5w Chain A Residue 2401 [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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PDB5r5w PanDDA analysis group deposition
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G2046 F2047 G2048 R2050 W2055 L2056
Binding residue
(residue number reindexed from 1)		G70 F71 G72 R74 W79 L80
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5r5w, PDBe:5r5w, PDBj:5r5w
PDBsum5r5w
PubMed
UniProtP24821|TENA_HUMAN Tenascin (Gene Name=TNC)

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