Structure of PDB 6r9h Chain A Binding Site BS01

Receptor Information
>6r9h Chain A (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQ
INGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVG
FIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILST
SGTVVTITIMPA
Ligand information
Ligand IDJVK
InChIInChI=1S/C13H16ClNO3S/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyIKYARSKDJJAPDW-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[CH](NC(=O)CSc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)O)NC(=O)CSc1ccc(cc1)Cl
CACTVS 3.385CC(C)[C@H](NC(=O)CSc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)O)NC(=O)CSc1ccc(cc1)Cl
FormulaC13 H16 Cl N O3 S
Name(2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid
ChEMBLCHEMBL4858184
DrugBank
ZINC
PDB chain6r9h Chain A Residue 303 [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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PDB6r9h Pharmacological inhibition of syntenin PDZ2 domain impairs breast cancer cell activities and exosome loadifing with syndecan and EpCAM cargo.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H208 V209 G210 F211 I212 F213 D251 S252 L258
Binding residue
(residue number reindexed from 1)		H98 V99 G100 F101 I102 F103 D141 S142 L148
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6r9h, PDBe:6r9h, PDBj:6r9h
PDBsum6r9h
PubMed33343836
UniProtO00560|SDCB1_HUMAN Syntenin-1 (Gene Name=SDCBP)

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