Structure of PDB 6a05 Chain A Binding Site BS01

Receptor Information
>6a05 Chain A (length=187) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFNVAHGLAWSYYIGYLRLILPGLRARIQAYNQRHKNVLGGIGNHRLHIL
FPLDCGVPDDLSVADPNIRFLHELPQQSADRAGIKGRVYTNSIYELLENG
QPAGVCVLEYATPLQTLFAMSQDGRAGFSREDRLEQAKLFCRTLEDILAD
APEAQNNCRLIVYQEPTEGGSFSLSQEILRHLRQEER
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 chain6a05 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6a05 Crystal structures of porcine STINGCBD-CDN complexes reveal the mechanism of ligand recognition and discrimination of STING proteins.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S162 G166 Y167 R238 Y240 T263 P264
Binding residue
(residue number reindexed from 1)		S11 G15 Y16 R87 Y89 T112 P113
Annotation score1
Binding affinityMOAD: Kd=12.8nM
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:6a05, PDBe:6a05, PDBj:6a05
PDBsum6a05
PubMed31167783
UniProtB8XX90|STING_PIG Stimulator of interferon genes protein (Gene Name=STING1)

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