Structure of PDB 4lok Chain A Binding Site BS01

Receptor Information
>4lok Chain A (length=181) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAHGLAWSYYIGYLRLILPGLQARIRMFNQLHNNMLSGAGSRRLYILFPL
DCGVPDNLSVVDPNIRFRDMLPQQNIDRAGIKNRVYSNSVYEILENGQPA
GVCILEYATPLQTLFAMSQDAKAGFSREDRLEQAKLFCRTLEEILEDVPE
SRNNCRLIVYQEPTDGNSFSLSQEVLRHIRQ
Ligand information
Ligand ID1YD
InChIInChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)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+/m0/s1
InChIKeyRFCBNSCSPXMEBK-OIFWLNRKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)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](COP(=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N
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]4[C@H]3O)n6cnc7c(N)ncnc67
ACDLabs 12.01O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)COP(=O)(OC5C6O)O)N
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]4[CH]3O)n6cnc7c(N)ncnc67
FormulaC20 H24 N10 O13 P2
Name
ChEMBL
DrugBank
ZINCZINC000098208057
PDB chain4lok 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]
PDB4lok Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		Y166 R237 Y239 T262
Binding residue
(residue number reindexed from 1)		Y13 R84 Y86 T109
Annotation score1
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:4lok, PDBe:4lok, PDBj:4lok
PDBsum4lok
PubMed23910378
UniProtQ3TBT3|STING_MOUSE Stimulator of interferon genes protein (Gene Name=Sting1)

[Back to BioLiP]