Structure of PDB 7dn9 Chain A Binding Site BS01

Receptor Information
>7dn9 Chain A (length=299) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDEVFCGLSNEERKKVYGRLFGKQVLAHIHSRCQRDADIIREKALRRISR
ECIDCALLLNKMVDILQNARLTINFNAAKIDFVSLLKNKEYLNSYAPAYN
VGRDSVETKAFELEKLADSPYAPYGQTGGFSVAYTPNSRTFSTTSRPIYA
ALDFLNGENGGASAYGKSFFELNDNVKTNCTFSPFDIYGHRFGLDTSKLS
TFWHMENLIASCQNDFFGYNCFKSLVKMAKDEKFLAHSNYGKGYEGNYID
AHIHGDVCLFRDIKHVYLSLQENSYSKSQLYDYAKQINQALNRDCIILY
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain7dn9 Chain A Residue 401 [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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PDB7dn9 ARF GTPases activate Salmonella effector SopF to ADP-ribosylate host V-ATPase and inhibit endomembrane damage-induced autophagy.
Resolution3.29 Å
Binding residue
(original residue number in PDB)		I140 N141 L152 N155 L159 Y224 A225 Y240 Y263 Y323 D325
Binding residue
(residue number reindexed from 1)		I73 N74 L85 N88 L92 Y149 A150 Y165 Y188 Y248 D250
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links