Structure of PDB 8r0j Chain C Binding Site BS01

Receptor Information
>8r0j Chain C (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGRFIHLLRSEDPDQQYLILNTARKHFGNQRIRFTLPPLVFAAYQLAFRY
KENSKVDDKWEKKCQKIFSFAHQTISALIKAELAELPLRLFLQGALAAGE
IGFENHETVAYEFMSQAFSLYEDEISDSKAQLAAITLIIGTFERMKCFSE
ENHEPLRTQCALAASKLLKKPDQGRAVSTCAHLFWSGRNTDKNGEELHGG
KRVMECLKKALKIANQCMDPSLQVQLFIEILNRYIYFYEKENDAVTIQVL
NQLIQKIREDLPNLESSEETEQINKHFHNTLEHLRLR
Ligand information
Ligand IDXFZ
InChIInChI=1S/C10H14N8/c11-9(12)17-15-5-7-2-1-3-8(4-7)6-16-18-10(13)14/h1-6H,(H4,11,12,17)(H4,13,14,18)/b15-5+,16-6+
InChIKeyXMHHBYPIBVIERY-IAGONARPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(N)=NN=Cc1cccc(C=NN=C(N)N)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C=NN=C(N)N)C=NN=C(N)N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)/C=N/N=C(N)N)/C=N/N=C(N)N
CACTVS 3.385NC(N)=N\N=C\c1cccc(/C=N/N=C(N)N)c1
FormulaC10 H14 N8
NameBis-1,3-phenyl guanylhydrazon;
2-[(E)-[3-[(E)-[bis(azanyl)methylidenehydrazinylidene]methyl]phenyl]methylideneamino]guanidine
ChEMBL
DrugBank
ZINC
PDB chain8r0j Chain C Residue 801 [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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PDB8r0j Stabilization of the retromer complex: Analysis of novel binding sites of bis-1,3-phenyl guanylhydrazone 2a to the VPS29/VPS35 interface.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L576 E578 L579 D620
Binding residue
(residue number reindexed from 1)		L83 E85 L86 D127
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0015031 protein transport
GO:0042147 retrograde transport, endosome to Golgi
Cellular Component
GO:0030906 retromer, cargo-selective complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8r0j, PDBe:8r0j, PDBj:8r0j
PDBsum8r0j
PubMed38487369
UniProtQ96QK1|VPS35_HUMAN Vacuolar protein sorting-associated protein 35 (Gene Name=VPS35)

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