Structure of PDB 5h6l Chain A Binding Site BS01

Receptor Information
>5h6l Chain A (length=222) Species: 64459 (Pieris rapae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YMTNGIQAAVVEWIRALDLEIISLLLSRAWPMALLATSELRWRPTVLTDT
DNVVRLDRRQRLVRWDRRPPNEIFLDGFVPIVTRENPDWEETDLYGFAKN
NHPSIFVSTTKTQRNKKKYVWTPRNANRGIVYQYEIYAPGGVDVNDSFSD
ASPWPNQMQVAFPGGIQNIYIRSARELHNGRIQRIWINPNFLDPGDLEPI
VSSSRTPQVIWRMNHPDGGHRD
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 chain5h6l Chain A Residue 501 [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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PDB5h6l Structural basis of autoinhibition and activation of the DNA-targeting ADP-ribosyltransferase pierisin-1
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R70 W71 R74 I87 N107 S114 T115 W127 Q165
Binding residue
(residue number reindexed from 1)		R64 W65 R68 I81 N101 S108 T109 W121 Q159
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S33 Q119
Catalytic site (residue number reindexed from 1) S27 Q113
Enzyme Commision number 2.4.2.-
External links
PDB RCSB:5h6l, PDBe:5h6l, PDBj:5h6l
PDBsum5h6l
PubMed28765284
UniProtQ9U8Q4|PRSN_PIERA Pierisin

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