Structure of PDB 4txz Chain B Binding Site BS03

Receptor Information
>4txz Chain B (length=366) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TWNFHQYYTNRNDGLMGKLVLTDEEKNNLKALRKIIRLRTRDVFEEAKGI
AKAVKKSALTFEIIQEKVSTTQIKHLSDSEQREVAKLIYEMDDDARDEFL
GLTPRFWTQGSFQYDTLNRPFQPGQEMDIDDGTYMPMPIGHSLLILLVDA
SLKSLVAENHGWKFEAKQTCGRIKIEAEKTHIDVPMYAIPKDEFDSENVN
LALREGDRKWINSDPKIVEDWFNDSCIRIGKHLRKVCRFMKAWRDAQWDV
GGPSSISLMAATVNILDSVAHDASDLGETMKIIAKHLPSEFARGVESPDS
TDEKPLFPPSYKHGPREMDIMSKLERLPEILSSAESADSKSEALKKINMA
FGNRVTNSELIVLAKA
Ligand information
Ligand IDG2P
InChIInChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-30(20,21)3-31(22,23)29-32(24,25)26/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H2,24,25,26)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
InChIKeyGXTIEXDFEKYVGY-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)C[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(C[P@@](=O)(O)OP(=O)(O)O)O)O)O)N=C(NC2=O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O13 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
ChEMBLCHEMBL1232908
DrugBankDB03532
ZINCZINC000016051609
PDB chain4txz Chain B Residue 503 [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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PDB4txz Structure-Guided Reprogramming of Human cGAS Dinucleotide Linkage Specificity.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Q113 G114 S115 Y118 D132 D134 P262 K288 S302 D349 L353
Binding residue
(residue number reindexed from 1)		Q109 G110 S111 Y114 D128 D130 P215 K241 S255 D302 L306
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
GO:0052621 diguanylate cyclase activity
GO:0140701 3',3'-cyclic GMP-AMP synthase activity
Biological Process
GO:0009117 nucleotide metabolic process
GO:0009190 cyclic nucleotide biosynthetic process
GO:0050922 negative regulation of chemotaxis
GO:0051607 defense response to virus
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4txz, PDBe:4txz, PDBj:4txz
PDBsum4txz
PubMed25131990
UniProtQ9KVG7|DNCV_VIBCH Cyclic GMP-AMP synthase (Gene Name=dncV)

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