Structure of PDB 8si0 Chain A Binding Site BS01

Receptor Information
>8si0 Chain A (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
VKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFLSQFLEGEILSASK
MLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALE
SKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAEETWRLSFSHI
EKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDK
FSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLEN
YFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDE
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 chain8si0 Chain A Residue 601 [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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PDB8si0 Structure of binary complex of human cGAS and bound cGAMP
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R302 S305 P306 D319 K362 R376 S434 Y436
Binding residue
(residue number reindexed from 1)		R127 S130 P131 D144 K187 R194 S252 Y254
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:8si0, PDBe:8si0, PDBj:8si0
PDBsum8si0
PubMed38740774
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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