Structure of PDB 5fnr Chain A Binding Site BS01

Receptor Information
>5fnr Chain A (length=289) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLL
YAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGH
IYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYA
VGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGG
YDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDG
HTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC
Ligand information
Ligand IDXMS
InChIInChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyLCHKWRPFWJXZAW-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl
CACTVS 3.385Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(cc3)Cl
CACTVS 3.385Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3
FormulaC16 H14 Cl N3 O2
Name(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
ChEMBLCHEMBL4436743
DrugBank
ZINCZINC000584905741
PDB chain5fnr Chain A Residue 1614 [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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PDB5fnr Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		R415 G462 F478 R483 S508 G509 Y525 S555 A556 Y572
Binding residue
(residue number reindexed from 1)		R91 G138 F154 R159 S184 G185 Y201 S231 A232 Y248
Annotation score1
Binding affinityMOAD: Kd=59uM
PDBbind-CN: -logKd/Ki=4.23,Kd=59uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5fnr, PDBe:5fnr, PDBj:5fnr
PDBsum5fnr
PubMed27031670
UniProtQ9Z2X8|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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