Structure of PDB 6s26 Chain B Binding Site BS01

Receptor Information
>6s26 Chain B (length=178) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVAHGLAWSYYIGYLRLILPELQARIRTYNQLRGAVSQRLYILLPLDCGV
PDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCV
LEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNN
CRLIAYQEPADDSSFSLSQEVLRHLRQE
Ligand information
Ligand IDKT2
InChIInChI=1S/C21H25N9O13P2/c22-15-7-1-2-29(16(7)25-5-24-15)19-12(32)13-9(41-19)4-39-45(36,37)43-14-11(31)8(3-38-44(34,35)42-13)40-20(14)30-6-26-10-17(30)27-21(23)28-18(10)33/h1-2,5-6,8-9,11-14,19-20,31-32H,3-4H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,27,28,33)/t8-,9-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyUTYHBKZTJXGVRM-NFASUMMFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6ccc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1cn(c2c1c(ncn2)N)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N)O)O)O
OpenEye OEToolkits 2.0.7c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O)N)O)O)O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6ccc7c(N)ncnc67
FormulaC21 H25 N9 O13 P2
Name2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
ChEMBLCHEMBL4578839
DrugBank
ZINC
PDB chain6s26 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB6s26 Enzymatic Preparation of 2'-5',3'-5'-Cyclic Dinucleotides, Their Binding Properties to Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		S162 Y163 Y167 R238
Binding residue
(residue number reindexed from 1)		S9 Y10 Y14 R80
Annotation score1
Binding affinityBindingDB: EC50=10.0nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0002218 activation of innate immune response
GO:0032481 positive regulation of type I interferon production

View graph for
Biological Process
External links
PDB RCSB:6s26, PDBe:6s26, PDBj:6s26
PDBsum6s26
PubMed31715099
UniProtQ86WV6|STING_HUMAN Stimulator of interferon genes protein (Gene Name=STING1)

[Back to BioLiP]