Structure of PDB 6m93 Chain A Binding Site BS02

Receptor Information
>6m93 Chain A (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMLQRDFITALPARGLDHIAENILSYLDAKSLCAAELVCKEWYRVTSDGM
LWKKLIERMVRTDSLWRGLAERRGWGQYLFKPPNSFYRALYPKIIQDIET
IESNWRCGRHSLQRIHCRSETSKGVYCLQYDDQKIVSGLRDNTIKIWDKN
TLECKRILTGHTGSVLCLQYDERVIITGSSDSTVRVWDVNTGEMLNTLIH
HCEAVLHLRFNNGMMVTCSKDRSIAVWDMASPTDITLRRVLVGHRAAVNV
VDFDDKYIVSASGDRTIKVWNTSTCEFVRTLNGHKRGIACLQYRDRLVVS
GSSDNTIRLWDIECGACLRVLEGHEELVRCIRFDNKRIVSGAYDGKIKVW
DLVAALDPRAPAGTLCLRTLVEHSGRVFRLQFDEFQIVSSSHDDTILIWD
FL
Ligand information
Ligand IDJ8Y
InChIInChI=1S/C14H9F3N6O2/c15-14(16,17)10-5-4-9(13(25)19-10)12(24)18-8-3-1-2-7(6-8)11-20-22-23-21-11/h1-6H,(H,18,24)(H,19,25)(H,20,21,22,23)
InChIKeyIAVMZDPIQIVLOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c3[nH]nnn3
CACTVS 3.385FC(F)(F)C1=CC=C(C(=O)Nc2cccc(c2)c3[nH]nnn3)C(=O)N1
ACDLabs 12.01c1ccc(cc1c2nnnn2)NC(C=3C(=O)NC(=CC=3)C(F)(F)F)=O
FormulaC14 H9 F3 N6 O2
Name2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6m93 Chain A Residue 601 [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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PDB6m93 Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N394 R431 G432 I433 A434 S448
Binding residue
(residue number reindexed from 1)		N249 R286 G287 I288 A289 S303
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6m93, PDBe:6m93, PDBj:6m93
PDBsum6m93
PubMed30926793
UniProtQ9Y297|FBW1A_HUMAN F-box/WD repeat-containing protein 1A (Gene Name=BTRC)

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