Structure of PDB 8hck Chain A Binding Site BS01

Receptor Information
>8hck Chain A (length=81) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQ
INGENCAGWSSDKAHKVLKQAFGEKITMTIR
Ligand information
Ligand IDP1Z
InChIInChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
InChIKeyVYMDGNCVAMGZFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2N(c1ccccc1)N(C(=O)C2CCCC)c3ccccc3
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
FormulaC19 H20 N2 O2
Name4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE
ChEMBLCHEMBL101
DrugBankDB00812
ZINCZINC000100004227
PDB chain8hck Chain A Residue 101 [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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PDB8hck NMR fragment-based screening against the two PDZ do-mains of MDA-9
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K12 I13 G14 R16 Q30 H63
Binding residue
(residue number reindexed from 1)		K14 I15 G16 R18 Q32 H65
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8hck, PDBe:8hck, PDBj:8hck
PDBsum8hck
PubMed
UniProtO00560|SDCB1_HUMAN Syntenin-1 (Gene Name=SDCBP)

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