Structure of PDB 2vfk Chain A Binding Site BS01

Receptor Information
>2vfk Chain A (length=205) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YQPNYFLSIPITNKKITAGIKVLQNSILRQDNRLTKAMVGDGSFHITLLV
MQLLNEDEVNIGTDALLELKPFVEEILEGKHLTLPFHGIGTFQGQVGFVK
LADGDHVSALLEIAETAKRTFQEKGILAGESRTFKPHLTFMKLSKAPMLW
KKGVRKIEPGLYEQFIDHRFGEEILYQIDLCSMLKKKQSNGYYHCESSIV
IGEKD
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 chain2vfk Chain A Residue 1293 [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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PDB2vfk Akap18 Contains a Phosphoesterase Domain that Binds AMP
Resolution1.5 Å
Binding residue
(original residue number in PDB)		T134 F179 R219 H224 T226
Binding residue
(residue number reindexed from 1)		T47 F92 R132 H137 T139
Annotation score4
Binding affinityMOAD: Kd=194uM
PDBbind-CN: -logKd/Ki=3.71,Kd=194uM
External links