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Structure of PDB 6ooy Chain C Binding Site BS01

Receptor Information >6ooy Chain C (length=134) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] KPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYLIYS QVLFKGQGCHVLLTHTISRIAVSYQTKVNLLSAIKSPCKPWYEPIYLGGV FQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL

Ligand information Ligand ID A7M InChI InChI=1S/C17H18N2O/c1-12-7-8-13(2)14(9-12)10-19-16-6-4-3-5-15(16)18-17(19)11-20/h3-9,20H,10-11H2,1-2H3 InChIKey RZRPPZWEPMDGEI-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 Cc1ccc(C)c(Cn2c(CO)nc3ccccc23)c1 ACDLabs 12.01 c3(Cn1c(CO)nc2ccccc12)cc(C)ccc3C OpenEye OEToolkits 2.0.6 Cc1ccc(c(c1)Cn2c3ccccc3nc2CO)C Formula C17 H18 N2 O Name {1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol ChEMBL CHEMBL1477600 DrugBank ZINC ZINC000000572604 PDB chain 6ooy Chain C Residue 201 [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 6ooy Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer. Resolution 2.5 Å Binding residue (original residue number in PDB) Y59 S60 Y119 Y151 Binding residue (residue number reindexed from 1) Y49 S50 Y96 Y128 Annotation score 1 Binding affinity MOAD: Kd=22uM PDBbind-CN: -logKd/Ki=4.66,Kd=22uM

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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