Structure of PDB 4kb6 Chain A Binding Site BS04

Receptor Information
>4kb6 Chain A (length=353) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAWKLQTVLEKVRLSRHEISEAAEVVNWVVEHLLRRLQGGESEFKGVALL
RTGSYYERVKISAPNQFNVMFKLEVPRIQLEEYCNSGAHYFVKFPLEQFL
EKEILSASKMLSKFRKIIKEEIKNIEDTGVTVERKRRGSPAVTLLISKPK
EISVDIILALESKSSWPASTQKGLPISQWLGAKVKNNLKRQPFYLVPKHA
KGFQEETWRLSFSHIEKDILKNHGQSKTCCEIDGVKCCRKECLKLMKYLL
EQLKKKFGNRRELAKFCSYHVKTAFFHVCTQDPHDNQWHLKNLECCFDNC
VAYFLQCLKTEQLANYFIPGVNLFSRDLIDKPSKEFLSKQIEYERNNGFP
VFW
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain4kb6 Chain A Residue 502 [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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PDB4kb6 Structural mechanism of cytosolic DNA sensing by cGAS.
Resolution3.0754 Å
Binding residue
(original residue number in PDB)		M204 G279 S280 P281 D296 I298 R353 S355 S357
Binding residue
(residue number reindexed from 1)		M70 G138 S139 P140 D155 I157 R209 S211 S213
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:4kb6, PDBe:4kb6, PDBj:4kb6
PDBsum4kb6
PubMed23722159
UniProtI3LM39|CGAS_PIG Cyclic GMP-AMP synthase (Gene Name=CGAS)

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