Structure of PDB 4xj4 Chain A Binding Site BS01

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 1006 [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 G113 S114 Y117 D133 K287 S301 L352
Binding residue
(residue number reindexed from 1)		Q111 G112 S113 Y116 D132 K247 S261 L312
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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