Structure of PDB 6ep5 Chain F Binding Site BS01

Receptor Information
>6ep5 Chain F (length=203) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMLENKLGIINQLELNRVEERVSKENAKRLYDSGDIDRIEVGTFKGLS
YIHNYLFEDIYEFAGKVRSQNISKGNFRFAPVMYLEIALEHIDKMPQRNL
DEIVAKYVEMNIAHPFREGNGRATRIWLDLILKKELKRVVDWNLINKEDY
LSAMERSPVKDLEIKYLISNALTDKINDREIFMKGIDISYYYEGYTEYNV
DEL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6ep5 Chain F 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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PDB6ep5 A Ca2+-regulated deAMPylation switch in human and bacterial FIC proteins.
Resolution1.928 Å
Binding residue
(original residue number in PDB)		K78 F81 F83 N115 H118 G123 N124 G125 R126 M158 E159 E197
Binding residue
(residue number reindexed from 1)		K74 F77 F79 N111 H114 G119 N120 G121 R122 M154 E155 E193
Annotation score4
External links