Structure of PDB 5dw8 Chain A Binding Site BS02

Receptor Information
>5dw8 Chain A (length=260) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MALYGFAQGLIQEAGIRIKQLMEQNNDLVTNVDKATEDFIFDTILETYPN
HQVLGEEGHGHDIDTSKGTVWVVDPIDGTLNFVHQQENFAISIGIYIDGK
PYAGFVYDVMADVLYHAKVGEGAYRGSQPLKPLNDSNLRQSIIGINPNWL
TKPILGEIFKEIVNDSRSARAYGSAALEIVSVATGNLEAYMTPRLQPWDF
AGGLVILYEVNGQASNLLGEPLTISGPNSILVGNRGLHQEISNDYLEPHH
DALIQLHEQR
Ligand information
Ligand ID2AM
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyQDFHPFSBQFLLSW-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OC3C(O)C(OC3n2cnc1c(ncnc12)N)CO
FormulaC10 H14 N5 O7 P
NameADENOSINE-2'-MONOPHOSPHATE
ChEMBLCHEMBL57445
DrugBank
ZINCZINC000003861741
PDB chain5dw8 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dw8 Crystal structure of 2'AMP bound SaIMPase-II
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D86 G87 G182 A184 R203
Binding residue
(residue number reindexed from 1)		D77 G78 G173 A175 R194
Annotation score4
External links