Structure of PDB 7l8n Chain A Binding Site BS01

Receptor Information
>7l8n Chain A (length=151) Species: 210007 (Streptococcus mutans UA159) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQLSDDEKLVAAFVKAVAYMSPRKIGALVSIEETQTLREYIATGIPLDAD
ISGELLINIFIPNTPLHDGAVIVEGNKIAVSCAYLPLSESSHISKEFGTR
HRAAIGLSEASDAFTFVVSEETGAISVAYKGDFIHDLSLEAFEVLLREHF
I
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain7l8n Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7l8n Diadenylate cyclase with AMP from Streptococcus mutans
Resolution1.94 Å
Binding residue
(original residue number in PDB)		D181 G182 Y197 L198 T212
Binding residue
(residue number reindexed from 1)		D68 G69 Y84 L85 T99
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.85: diadenylate cyclase.
External links