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Structure of PDB 6op0 Chain A Binding Site BS01

Receptor Information >6op0 Chain A (length=147) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TPSDKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLY LIYSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQRETP AKPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL

Ligand information Ligand ID A7A InChI InChI=1S/C26H25N5O/c1-17-4-5-18(2)21(12-17)16-31-24-13-20(22-14-28-30(3)15-22)6-7-23(24)29-26(31)25(32)19-8-10-27-11-9-19/h4-15,25,32H,16H2,1-3H3/t25-/m1/s1 InChIKey RZGFWGNCSYUEPR-RUZDIDTESA-N SMILES Software SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(c(c1)Cn2c3cc(ccc3nc2[C@@H](c4ccncc4)O)c5cnn(c5)C)C CACTVS 3.385 Cn1cc(cn1)c2ccc3nc([C@H](O)c4ccncc4)n(Cc5cc(C)ccc5C)c3c2 CACTVS 3.385 Cn1cc(cn1)c2ccc3nc([CH](O)c4ccncc4)n(Cc5cc(C)ccc5C)c3c2 OpenEye OEToolkits 2.0.6 Cc1ccc(c(c1)Cn2c3cc(ccc3nc2C(c4ccncc4)O)c5cnn(c5)C)C ACDLabs 12.01 OC(c1n(c2c(n1)ccc(c2)c3cnn(c3)C)Cc4c(ccc(c4)C)C)c5ccncc5 Formula C26 H25 N5 O Name (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol ChEMBL DrugBank ZINC PDB chain 6op0 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 6op0 Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer. Resolution 2.55 Å Binding residue (original residue number in PDB) L57 Y59 Y119 Binding residue (residue number reindexed from 1) L51 Y53 Y109 Annotation score 1 Binding affinity PDBbind-CN: -logKd/Ki=7.86,Kd=13.8nM

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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