Structure of PDB 4ty0 Chain A Binding Site BS03

Receptor Information
>4ty0 Chain A (length=384) 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]
SMTWNFHQYYTNRNDGLMGKLVLTDEEKNNLKALRKIIRLRTRDVFEEAK
GIAKAVKKSALTFEIIQEKVSTTQIKHLSDSEQREVAKLIYEMDDDARDE
FLGLTPRFWTQGSFQYDTLNRPFQPGQEMDIDDGTYMPMPIIGHSLLILL
VDASLKSLVAENHGWKFEAKQTCGRIKIEAEKTHIDVPMYAIPKDEFQKK
QIALEANRSYELDSENVNLALREGDRKWINSDPKIVEDWFNDSCIRIGKH
LRKVCRFMKAWRDAQWDVGGPSSISLMAATVNILDSVAHDASDLGETMKI
IAKHLPSEFARGVESPDSTDEKPLFPPSYKHGPREMDIMSKLERLPEILS
SAESADSKSEALKKINMAFGNRVTNSELIVLAKA
Ligand information
Ligand ID38V
InChIInChI=1S/C21H30N10O19P4/c22-15-9-16(25-3-24-15)30(4-26-9)20-13(34)14(8(48-20)2-45-51(36,37)6-52(38,39)50-53(40,41)42)49-54(43,44)46-1-7-11(32)12(33)19(47-7)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-5,7-8,11-14,19-20,32-34H,1-2,6H2,(H,36,37)(H,38,39)(H,43,44)(H2,22,24,25)(H2,40,41,42)(H3,23,28,29,35)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyQFHKDAVOJDVDDK-XPWFQUROSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5NC(=NC6=O)N)O)O)O)N
CACTVS 3.385NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)c2N1
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5NC(=NC6=O)N)O)O)O)N
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)c2N1
FormulaC21 H30 N10 O19 P4
Name
ChEMBL
DrugBank
ZINCZINC000263620933
PDB chain4ty0 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ty0 Structure-Guided Reprogramming of Human cGAS Dinucleotide Linkage Specificity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q113 G114 S115 Y118 D132 D134 K178 T180 C181 Y198 S260 K288 S302
Binding residue
(residue number reindexed from 1)		Q111 G112 S113 Y116 D130 D132 K170 T172 C173 Y190 S231 K259 S273
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:4ty0, PDBe:4ty0, PDBj:4ty0
PDBsum4ty0
PubMed25131990
UniProtQ9KVG7|DNCV_VIBCH Cyclic GMP-AMP synthase (Gene Name=dncV)

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