Structure of PDB 5ewy Chain A Binding Site BS01

Receptor Information
>5ewy Chain A (length=165) Species: 680198 (Streptomyces scabiei 87.22) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAAAPACPRFDDPVHAAADPRVDVERITPDPVWRTTCGTLYRSDSRGPAV
VFEQGFLPKDVIDGQYDIESYVLVNQPSPYVSTTYDHDLYKTWYKSGYNY
YIDAPGGVDVNKTIGDRHKWADQVEVAFPGGIRTEFVIGVCPVDKKTRTE
KMSECVGNPHYEPWH
Ligand information
Ligand ID5TQ
InChIInChI=1S/C16H17FN2O3/c17-10-3-4-11-12(8-10)16(22)18-14-5-7-19(9-13(11)14)6-1-2-15(20)21/h3-4,8H,1-2,5-7,9H2,(H,18,22)(H,20,21)
InChIKeyHXURHTYUPWDBOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)CCCC(=O)O
CACTVS 3.385OC(=O)CCCN1CCC2=C(C1)c3ccc(F)cc3C(=O)N2
FormulaC16 H17 F N2 O3
Name4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5ewy Chain A Residue 301 [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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PDB5ewy Scabin, a Novel DNA-acting ADP-ribosyltransferase from Streptomyces scabies.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R77 S78 K94 S117 W128 Q158 E160
Binding residue
(residue number reindexed from 1)		R42 S43 K59 S82 W93 Q123 E125
Annotation score1
Binding affinityMOAD: Kd=50uM
PDBbind-CN: -logKd/Ki=4.30,Kd=50uM
Enzymatic activity
Enzyme Commision number 2.4.2.31: NAD(+)--protein-arginine ADP-ribosyltransferase.
External links