Structure of PDB 6qpl Chain B Binding Site BS01

Receptor Information
>6qpl Chain B (length=190) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVYGLE
LNKDERVSALEVLPDRVLADTMIGKAVEHMFETEDGSKDEWRGMVLARAP
VMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMPSLVGKQVEYADGSKRT
GMVIHQVEAKPSVYFIKFDDDFHIYVYDLVKTSAENLYFQ
Ligand information
Ligand IDJC5
InChIInChI=1S/C20H27N3O2/c1-24-20-18(12-22)9-15(11-21)10-19(20)25-8-4-7-23-13-16-5-2-3-6-17(16)14-23/h2-3,5-6,9-10H,4,7-8,11-14,21-22H2,1H3
InChIKeyXQQZNYFJATXWON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2
OpenEye OEToolkits 2.0.7COc1c(cc(cc1OCCCN2Cc3ccccc3C2)CN)CN
FormulaC20 H27 N3 O2
Name[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
ChEMBLCHEMBL4552020
DrugBank
ZINC
PDB chain6qpl Chain B Residue 305 [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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PDB6qpl Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1).
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D95 H139 F141 W151 Y170 Y177 Y179 D184
Binding residue
(residue number reindexed from 1)		D44 H79 F81 W91 Y110 Y117 Y119 D124
Annotation score1
Binding affinityMOAD: ic50=77nM
PDBbind-CN: -logKd/Ki=7.04,Kd=91nM
BindingDB: IC50=77nM,Kd=91nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0007276 gamete generation

View graph for
Biological Process
External links
PDB RCSB:6qpl, PDBe:6qpl, PDBj:6qpl
PDBsum6qpl
PubMed31260300
UniProtQ9Y657|SPIN1_HUMAN Spindlin-1 (Gene Name=SPIN1)

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