Structure of PDB 5vdo Chain B Binding Site BS02

Receptor Information
>5vdo Chain B (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLL
NTGISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFL
EGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKI
SVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKE
GNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYL
LEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDN
CVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEF
PVFDE
Ligand information
Ligand ID1YC
InChIInChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-12-10(31)6(40-18)1-38-45(36,37)43-13-11(32)7(2-39-44(34,35)42-12)41-19(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
InChIKeyBQZWXNITEWDGCM-INFSMZHSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C7NC(=Nc1c7ncn1C5OC6COP(=O)(O)OC4C(O)C(OC4n2c3ncnc(N)c3nc2)COP(=O)(O)OC5C6O)N
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([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)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](CO[P](O)(=O)O[C@@H]3[C@@H]4O)O[C@H]5n6cnc7c(N)ncnc67
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N)O)O)O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](CO[P](O)(=O)O[CH]3[CH]4O)O[CH]5n6cnc7c(N)ncnc67
FormulaC20 H24 N10 O13 P2
Name
ChEMBLCHEMBL4435159
DrugBank
ZINCZINC000205107202
PDB chain5vdo Chain B Residue 602 [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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PDB5vdo The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.
Resolution3.218 Å
Binding residue
(original residue number in PDB)		S305 A307 D319 K362 R376 S434 Y436
Binding residue
(residue number reindexed from 1)		S139 A141 D153 K196 R210 S268 Y270
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:5vdo, PDBe:5vdo, PDBj:5vdo
PDBsum5vdo
PubMed28940468
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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