Structure of PDB 4u0m Chain B Binding Site BS01

Receptor Information
>4u0m Chain B (length=388) 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]
MTWNFHQYYTNRNDGLMGKLVLTDEEKNNLKALRKIIRLRTRDVFEEAKG
IAKAVKKSALTFEIIQEKVSTTQIKHLSDSEQREVAKLIYEMDDDARDEF
LGLTPRFWTQGSFQYDTLNRPFQPGQEMDIDDGTYMPMPIFESEPKIGHS
LLILLVDASLKSLVAENHGWKFEAKQTCGRIKIEAEKTHINVPMYAIPKD
EFQKKQIALEANRTYELDSENVNLALREGDRKWINSDPKIVEDWFNDSCI
RIGKHLRKVCRFMKAWRDAQWDVGGPSSISLMAATVNILDSVAHDASDLG
ETMKIIAKHLPSEFARGVESPDSTDEKPLFPPSYKHGPREMDIMSKLERL
PEILSSAESADSKSEALKKINMAFGNRVTNSELIVLAK
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 chain4u0m Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u0m Structural Biochemistry of a Vibrio cholerae Dinucleotide Cyclase Reveals Cyclase Activity Regulation by Folates.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G113 S114 Y117 D131 D133 V264 K287 S301 D348
Binding residue
(residue number reindexed from 1)		G111 S112 Y115 D129 D131 V241 K264 S278 D325
Annotation score4
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:4u0m, PDBe:4u0m, PDBj:4u0m
PDBsum4u0m
PubMed25201413
UniProtQ9KVG7|DNCV_VIBCH Cyclic GMP-AMP synthase (Gene Name=dncV)

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