Structure of PDB 2az5 Chain A Binding Site BS01

Receptor Information
>2az5 Chain A (length=132) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKPVAHVVANPQAEGQLQWLNLLANGVELRDNQLVVPSEGLYLIYSQVLF
KGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCPWYEPIYLGGVFQ
LEKGDRLSAEINRPDYLDFAESGQVYFGIIAL
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)		L57 Y59 S60 Y119 L120 G121 G122 Y151
Binding residue
(residue number reindexed from 1)		L43 Y45 S46 Y94 L95 G96 G97 Y126
Annotation score1
Binding affinityMOAD: ic50=22uM
PDBbind-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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