Structure of PDB 4loh Chain B Binding Site BS01

Receptor Information
>4loh Chain B (length=184) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLP
LDCGVPDNLSMADPNIRFLDKLPQQTGDHAGIKDRVYSNSIYELLENGQR
AGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAP
ESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEE
Ligand information
Ligand ID1SY
InChIInChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKeyXRILCFTWUCUKJR-INFSMZHSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C7N=C(N)Nc1c7ncn1C5OC6COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)COP(=O)(OC5C6O)O
CACTVS 3.370NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cnc7c(N)ncnc67)c2N1
CACTVS 3.370NC1=NC(=O)c2ncn([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)n6cnc7c(N)ncnc67)c2N1
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6NC(=NC7=O)N)O)O)O)N
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[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]5n6cnc7c6NC(=NC7=O)N)O)O)O)N
FormulaC20 H24 N10 O13 P2
NamecGAMP;
2',3' cGAMP;
c-GMP-AMP;
c[G(2',5')pA(3',5')p]
ChEMBLCHEMBL4465054
DrugBank
ZINCZINC000096095421
PDB chain4loh Chain A 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]
PDB4loh Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		S162 Y167 R238 T263
Binding residue
(residue number reindexed from 1)		S9 Y14 R85 T110
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.96,Kd=0.11uM
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:4loh, PDBe:4loh, PDBj:4loh
PDBsum4loh
PubMed23910378
UniProtQ86WV6|STING_HUMAN Stimulator of interferon genes protein (Gene Name=STING1)

[Back to BioLiP]