Structure of PDB 7buj Chain A Binding Site BS02
Receptor Information
>7buj Chain A (length=361) Species:
10090
(Mus musculus) [
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PDKLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQLN
TGSYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFKRIPRGN
PLSHFLEGEVLSATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTL
LIRNPEEISVDIILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFY
LVPKNAKDGNSFQGETWRLSFSHTEKYILNNHGIEKTCCESSGAKCCRKE
CLKLMKYLLEQLKKEFQELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLS
SCFDKLLAFFLECLRTEKLDHYFIPKFNLFSQELIDRKSKEFLSKKIEYE
RNNGFPIFDKL
Ligand information
Ligand ID
GTP
InChI
InChI=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
InChIKey
XKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1nc2c(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 3.370
NC1=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 3.370
NC1=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 1.7.6
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
Formula
C10 H16 N5 O14 P3
Name
GUANOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL1233147
DrugBank
DB04137
ZINC
ZINC000060094177
PDB chain
7buj Chain A Residue 602 [
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Receptor-Ligand Complex Structure
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PDB
7buj
Mn2+Directly Activates cGAS and Structural Analysis Suggests Mn2+Induces a Noncanonical Catalytic Synthesis of 2'3'-cGAMP.
Resolution
2.13 Å
Binding residue
(original residue number in PDB)
D213 M215 S291 P292 D307 I309 K350 R364 S366 S368
Binding residue
(residue number reindexed from 1)
D67 M69 S145 P146 D161 I163 K204 R218 S220 S222
Annotation score
4
Enzymatic activity
Enzyme Commision number
2.7.7.86
: cyclic GMP-AMP synthase.
External links
PDB
RCSB:7buj
,
PDBe:7buj
,
PDBj:7buj
PDBsum
7buj
PubMed
32814054
UniProt
Q8C6L5
|CGAS_MOUSE Cyclic GMP-AMP synthase (Gene Name=Cgas)
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