Structure of PDB 7omc Chain BBB Binding Site BS01

Receptor Information
>7omc Chain BBB (length=163) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKV
CNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAY
IGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCR
VTLGKSFLQFSAM
Ligand information
Ligand IDVJN
InChIInChI=1S/C14H13NO2S/c1-8(2)17-9-3-4-10-12(7-9)11-5-6-18-14(11)15-13(10)16/h3-8H,1-2H3,(H,15,16)
InChIKeyRRNITWOICYYQGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1ccc2C(=O)Nc3sccc3c2c1
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc2c(c1)-c3ccsc3NC2=O
FormulaC14 H13 N O2 S
Name8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
ChEMBLCHEMBL5083566
DrugBank
ZINC
PDB chain7omc Chain BBB Residue 1201 [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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PDB7omc Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H81 G82 Y100 Y110 S118 Y121
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7omc, PDBe:7omc, PDBj:7omc
PDBsum7omc
PubMed34801828
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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