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Structure of PDB 6ooz Chain C Binding Site BS01

Receptor Information >6ooz Chain C (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] DKPVAHVVANPEGQLQWLNANGVELRDNQLVVPSEGLYLIYSQVLFKGQG CTHVLLTHTISRIAVQTKVNLLSAIKSPCQREAKPWYEPIYLGGVFQLEK GDRLSAEINRPDYLDFGQVYFGIIAL

Ligand information Ligand ID A6Y InChI InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3/t21-/m0/s1 InChIKey MKABLXAUPLCAHG-NRFANRHFSA-N SMILES Software SMILES ACDLabs 12.01 c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4ccncc4 OpenEye OEToolkits 2.0.6 Cc1ccc(c(c1)Cn2c3ccccc3nc2C(c4ccncc4)O)C OpenEye OEToolkits 2.0.6 Cc1ccc(c(c1)Cn2c3ccccc3nc2[C@H](c4ccncc4)O)C CACTVS 3.385 Cc1ccc(C)c(Cn2c3ccccc3nc2[CH](O)c4ccncc4)c1 CACTVS 3.385 Cc1ccc(C)c(Cn2c3ccccc3nc2[C@@H](O)c4ccncc4)c1 Formula C22 H21 N3 O Name (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol ChEMBL DrugBank ZINC PDB chain 6ooz Chain C Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6ooz Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer. Resolution 2.8 Å Binding residue (original residue number in PDB) Y59 S60 Y119 L120 Y151 Binding residue (residue number reindexed from 1) Y41 S42 Y91 L92 Y120 Annotation score 1 Binding affinity PDBbind-CN: -logKd/Ki=8.05,Kd=9nM

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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