Structure of PDB 3nqr Chain B Binding Site BS01

Receptor Information
>3nqr Chain B (length=123) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADQRVRDIMIPRSQMITLKRNQTLDECLDVIIESAHSRFPVISEDHIEGI
LMAKDLLPFMRSDAAFSMDKVLRTAVVVPESKRVDRMLKEFRSQRYHMAI
VIDEFGGVSGLVTIEDILELIVG
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 chain3nqr Chain B Residue 2 [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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PDB3nqr A putative CBS domain-containing protein from Salmonella typhimurium LT2.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I80 H100 M165 T180 E182 D183
Binding residue
(residue number reindexed from 1)		I16 H36 M98 T113 E115 D116
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3nqr, PDBe:3nqr, PDBj:3nqr
PDBsum3nqr
PubMed
UniProtP0A2L3|CORC_SALTY Magnesium and cobalt efflux protein CorC (Gene Name=corC)

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