Structure of PDB 6zc8 Chain A Binding Site BS01

Receptor Information
>6zc8 Chain A (length=92) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLNIITVTLNMEKYNFLGISIVGQSNERGGIYIGSIMKGGAVAADGRIE
PGDMLLQVNEINFENMSNDDAVRVLREIVHKPGPITLTVAKS
Ligand information
Ligand IDQEK
InChIInChI=1S/C23H19ClN4O5S/c1-13-6-9-20(17(10-13)23(30)31)28-34(32,33)15-8-7-14(18(24)11-15)12-25-22(29)21-16-4-2-3-5-19(16)26-27-21/h2-11,28H,12H2,1H3,(H,25,29)(H,26,27)(H,30,31)
InChIKeyNSKPBPLCHQGVNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(c(c2)Cl)CNC(=O)c3c4ccccc4[nH]n3
CACTVS 3.385Cc1ccc(N[S](=O)(=O)c2ccc(CNC(=O)c3n[nH]c4ccccc34)c(Cl)c2)c(c1)C(O)=O
FormulaC23 H19 Cl N4 O5 S
Name2-[[3-chloranyl-4-[(1~{H}-indazol-3-ylcarbonylamino)methyl]phenyl]sulfonylamino]-5-methyl-benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6zc8 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zc8 Small-molecule inhibitors of the PDZ domain of Dishevelled proteins interrupt Wnt signalling
Resolution2.76 Å
Binding residue
(original residue number in PDB)		F259 L260 G261 I262 L319 R320 V323 H324
Binding residue
(residue number reindexed from 1)		F17 L18 G19 I20 L75 R76 V79 H80
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0016055 Wnt signaling pathway

View graph for
Biological Process
External links
PDB RCSB:6zc8, PDBe:6zc8, PDBj:6zc8
PDBsum6zc8
PubMed
UniProtQ92997|DVL3_HUMAN Segment polarity protein dishevelled homolog DVL-3 (Gene Name=DVL3)

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