Structure of PDB 3jtf Chain A Binding Site BS01

Receptor Information
>3jtf Chain A (length=124) Species: 519 (Bordetella parapertussis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERTVADIMVPRSRMDLLDISQPLPQLLATIIETAHSRFPVYEDDRDNIIG
ILLAKDLLRYMLEPALDIRSLVRPAVFIPEVKRLNVLLREFRASRNHLAI
VIDEGGISGLVTMEDVLEQIVGDI
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 chain3jtf Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jtf The CBS Domain Pair Structure of a magnesium and cobalt efflux protein from Bordetella parapertussis in complex with AMP
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M88 D89 H109 S110 R111 T187 E189 D190
Binding residue
(residue number reindexed from 1)		M14 D15 H35 S36 R37 T112 E114 D115
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links