Structure of PDB 4u0n Chain A Binding Site BS02

Receptor Information
>4u0n Chain A (length=373) 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
LLILLVDASLKSLVAENHGWKFEAKQTCGRIKIEAEKTHIDVPMYAIPKD
ELDSENVNLALREGDRKWINSDPKIVEDWFNDSCIRIGKHLRKVCRFMKA
WRDAQWDVGGPSSISLMAATVNILDSVAHDASDLGETMKIIAKHLPSEFA
RGVESPDSTDEKPLFPPSYKHGPREMDIMSKLERLPEILSSAESADSKSE
ALKKINMAFGNRVTNSELIVLAK
Ligand information
Ligand IDTLL
InChIInChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)22(38)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(37)30-16(24(41)42)6-8-17(34)29-15(23(39)40)7-9-18(35)36/h2-5,14-16,27H,6-11H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,28,31,32,38)/t14-,15-,16-/m0/s1
InChIKeyVNEFZDDORGCJSD-JYJNAYRXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
OpenEye OEToolkits 1.9.2CN1C(CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
CACTVS 3.385CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3
ACDLabs 12.01O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC2N(C=3C(=O)N=C(NC=3NC2)N)C)CCC(=O)O
CACTVS 3.385CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3
FormulaC25 H32 N8 O9
NameN-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
ChEMBL
DrugBank
ZINCZINC000098209452
PDB chain4u0n Chain A Residue 402 [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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PDB4u0n Structural Biochemistry of a Vibrio cholerae Dinucleotide Cyclase Reveals Cyclase Activity Regulation by Folates.
Resolution2.102 Å
Binding residue
(original residue number in PDB)		K37 R40 R108 F109 W110 D205 D224 K226
Binding residue
(residue number reindexed from 1)		K35 R38 R106 F107 W108 D203 D222 K224
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.77,IC50=1.69uM
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:4u0n, PDBe:4u0n, PDBj:4u0n
PDBsum4u0n
PubMed25201413
UniProtQ9KVG7|DNCV_VIBCH Cyclic GMP-AMP synthase (Gene Name=dncV)

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