Structure of PDB 6m90 Chain A Binding Site BS02

Receptor Information
>6m90 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
LWKKLIERMVRTDSLWRGLAERRGWGQYLFPPNSFYRALYPKIIQDIETI
ESNWRCGRHSLQRIHCRSETSKGVYCLQYDDQKIVSGLRDNTIKIWDKNT
LECKRILTGHTGSVLCLQYDERVIITGSSDSTVRVWDVNTGEMLNTLIHH
CEAVLHLRFNNGMMVTCSKDRSIAVWDMASPTDITLRRVLVGHRAAVNVV
DFDDKYIVSASGDRTIKVWNTSTCEFVRTLNGHKRGIACLQYRDRLVVSG
SSDNTIRLWDIECGACLRVLEGHEELVRCIRFDNKRIVSGAYDGKIKVWD
LVAALDPRAPAGTLCLRTLVEHSGRVFRLQFDEFQIVSSSHDDTILIWDF
LN
Ligand information
Ligand IDJ91
InChIInChI=1S/C20H12F4N2O5/c21-12-5-1-2-7-14(12)31-16-10(19(29)30)4-3-6-13(16)25-17(27)11-8-9-15(20(22,23)24)26-18(11)28/h1-9H,(H,25,27)(H,26,28)(H,29,30)
InChIKeyKMUJGCDCPZZCCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(c2c(Oc1c(cccc1)F)c(ccc2)NC(=O)C3=CC=C(C(F)(F)F)NC3=O)(=O)O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)Oc2c(cccc2NC(=O)C3=CC=C(NC3=O)C(F)(F)F)C(=O)O)F
CACTVS 3.385OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c1Oc3ccccc3F
FormulaC20 H12 F4 N2 O5
Name2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6m90 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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PDB6m90 Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		N394 G408 R410 R431 G432 A434 S448
Binding residue
(residue number reindexed from 1)		N248 G262 R264 R285 G286 A288 S302
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6m90, PDBe:6m90, PDBj:6m90
PDBsum6m90
PubMed30926793
UniProtQ9Y297|FBW1A_HUMAN F-box/WD repeat-containing protein 1A (Gene Name=BTRC)

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