Structure of PDB 6ep0 Chain B Binding Site BS01

Receptor Information
>6ep0 Chain B (length=201) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLENKLGIINQLELNRVEERVSKENAKRLYDSGDIDRIEVGTFKGLSYI
HNYLFEDIYEFAGKVRSQNISKGNFRFAPVMYLEIALEHIDKMPQRNLDE
IVAKYVEMNIAHPFREGNGRATRIWLDLILKKELKRVVDWNLINKEDYLS
AMERSPVKDLEIKYLISNALTDKINDREIFMKGIDISYYYEGYTEYNVDE
L
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 chain6ep0 Chain B Residue 301 [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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PDB6ep0 A Ca2+-regulated deAMPylation switch in human and bacterial FIC proteins.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		K78 N115 H118 N124 G125 Y154 M158 E159 E197
Binding residue
(residue number reindexed from 1)		K72 N109 H112 N118 G119 Y148 M152 E153 E191
Annotation score4
External links