Structure of PDB 2az5 Chain B Binding Site BS01

Receptor Information
>2az5 Chain B (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYLIY
SQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQRKPWYEP
IYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL
Ligand information
Ligand ID307
InChIInChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3
InChIKeyJZNXLPPJRFFECJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc(ccc1)n3c2ccccc2c(c3)CN(C)CCN(C)CC=4C(=O)c5c(OC=4)cc(c(c5)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)OC=C(C2=O)CN(C)CCN(C)Cc3cn(c4c3cccc4)c5cccc(c5)C(F)(F)F
CACTVS 3.341CN(CCN(C)Cc1cn(c2cccc(c2)C(F)(F)F)c3ccccc13)CC4=COc5cc(C)c(C)cc5C4=O
FormulaC32 H32 F3 N3 O2
Name6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL]-4H-CHROMEN-4-ONE
ChEMBLCHEMBL255489
DrugBank
ZINCZINC000022940634
PDB chain2az5 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2az5 Small-molecule inhibition of TNF-alpha.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y59 Y119 L120 G121 Y151
Binding residue
(residue number reindexed from 1)		Y50 Y102 L103 G104 Y134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.27,Kd=5.36uM
BindingDB: Kd=5360nM,IC50=1300nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005164 tumor necrosis factor receptor binding
Biological Process
GO:0006955 immune response
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2az5, PDBe:2az5, PDBj:2az5
PDBsum2az5
PubMed16284179
UniProtP01375|TNFA_HUMAN Tumor necrosis factor (Gene Name=TNF)

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