Structure of PDB 4xj4 Chain A Binding Site BS02

Receptor Information
>4xj4 Chain A (length=372) 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
FLGLTPRFWTQGSFQYDTLNRPFQPGQEMDIDDGTYMPMPIFESEPKIGH
SLLILLVDASLKSLVAENHGWKFEAKQTCGRIKIEAEKTHIDVPMYAIPK
DSENVNLALREGDRKWINSDPKIVEDWFNDSCIRIGKHLRKVCRFMKAWR
DAQWDVGGPSSISLMAATVNILDSVAHDASDLGETMKIIAKHLPSEFARG
VESPDSTDEKPLFPPSYKHGPREMDIMSKLERLPEILSSAESADSKSEAL
KKINMAFGNRVTNSELIVLAKA
Ligand information
Ligand ID3AT
InChIInChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
InChIKeyNLIHPCYXRYQPSD-BAJZRUMYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
FormulaC10 H16 N5 O12 P3
Name3'-DEOXYADENOSINE-5'-TRIPHOSPHATE;
CORDYCEPIN TRIPHOSPHATE
ChEMBLCHEMBL480329
DrugBankDB01860
ZINCZINC000013540909
PDB chain4xj4 Chain A Residue 1007 [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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PDB4xj4 Structural Basis for the Catalytic Mechanism of DncV, Bacterial Homolog of Cyclic GMP-AMP Synthase
Resolution1.596 Å
Binding residue
(original residue number in PDB)		Q112 K177 T179 S259
Binding residue
(residue number reindexed from 1)		Q111 K176 T178 S219
Annotation score3
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:4xj4, PDBe:4xj4, PDBj:4xj4
PDBsum4xj4
PubMed25865248
UniProtQ9KVG7|DNCV_VIBCH Cyclic GMP-AMP synthase (Gene Name=dncV)

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