Structure of PDB 4xj3 Chain A Binding Site BS03

Receptor Information
>4xj3 Chain A (length=369) 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]
RMTWNFHQYYTNRNDGLMGKLVLTDEEKNNLKALRKIIRLRTRDVFEEAK
GIAKAVKKSALTFEIIQEKVSTTQIKHLSDSEQREVAKLIYEMDDDARDE
FLGLTPRFWTQGSFQYDTLNRPFQPGQEMDIDDGTYMPMPIFKIGHSLLI
LLVDASLKSLVAENHGWKFEAKQTCGRIKIEAEKTHIDVPMYAIPKDGSE
NVNLALREGDRKWINSDPKIVEDWFNDSCIRIGKHLRKVCRFMKAWRDAQ
WDVGGPSSISLMAATVNILDSVAHDASDLGETMKIIAKHLPSEFARGVES
PDSTDEKPLFPPSYKHGPREMDIMSKLERLPEILSSAESADSKSEALKKI
NMAFGNRVTNSELIVLAKA
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 chain4xj3 Chain A Residue 1013 [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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PDB4xj3 Structural Basis for the Catalytic Mechanism of DncV, Bacterial Homolog of Cyclic GMP-AMP Synthase
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Q112 D133 K177 T179 C180 R182 D193 Y197 S259
Binding residue
(residue number reindexed from 1)		Q111 D132 K172 T174 C175 R177 D188 Y192 S216
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.-
Gene Ontology
Molecular Function
GO:0140701 3',3'-cyclic GMP-AMP synthase activity

View graph for
Molecular Function
External links
PDB RCSB:4xj3, PDBe:4xj3, PDBj:4xj3
PDBsum4xj3
PubMed25865248
UniProtQ9KVG7|DNCV_VIBCH Cyclic GMP-AMP synthase (Gene Name=dncV)

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