Structure of PDB 4n3r Chain B Binding Site BS02

Receptor Information
>4n3r Chain B (length=205) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKV
VNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAY
IGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCR
VTLGKSFLQFSTMKMAHAPPGHHSVIGRPYAEYVIYRGEQAYPEYLITYQ
IMKPE
Ligand information
Ligand ID2GU
InChIInChI=1S/C26H22FN5O2/c1-26(2)12-23(33)31-22-11-17(5-6-19(22)26)30-24(34)18-10-15(3-7-20(18)27)14-4-8-21-16(9-14)13-29-25(28)32-21/h3-11,13H,12H2,1-2H3,(H,30,34)(H,31,33)(H2,28,29,32)
InChIKeyCPSBEKUNRLHZKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc5nc(N)ncc5c4)ccc12
OpenEye OEToolkits 1.7.6CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C
ACDLabs 12.01Fc3ccc(c2cc1cnc(nc1cc2)N)cc3C(=O)Nc4ccc5c(c4)NC(=O)CC5(C)C
FormulaC26 H22 F N5 O2
Name5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
ChEMBLCHEMBL3099719
DrugBank
ZINCZINC000095921045
PDB chain4n3r Chain B Residue 1402 [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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PDB4n3r Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H1184 G1185 F1188 A1191 I1192 G1196 F1197 D1198 H1201 I1212 Y1213 S1221 Y1224
Binding residue
(residue number reindexed from 1)		H81 G82 F85 A88 I89 G93 F94 D95 H98 I109 Y110 S118 Y121
Annotation score1
Binding affinityMOAD: ic50=0.15uM
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:4n3r, PDBe:4n3r, PDBj:4n3r
PDBsum4n3r
PubMed24900633
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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