Structure of PDB 5qsw Chain B Binding Site BS01

Receptor Information
>5qsw Chain B (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTLFEVVKLGKSAMQSVVDDWIESYKQDRDIALLDLINFFIQCSGCRGTV
RIEMFRNMQNAEIIRKMTEEFYPLTMPGPQWKKFRSNFCEFIGVLIRQCQ
YSIIYDEYMMDTVISLLTGLSDSQVRAFRHTSTLAAMKLMTALVNVALNL
SIHQDNTQRQYEELLLQKRKELQENQDEIENMMNSIFKGIFVHRYRDAIA
EIRAICIEEIGVWMKMYSDAFLNDSYLKYVGWTLHDRQGEVRLKCLKALQ
SLYTNRELFPKLELFTNRFKDRIVSMTLDKEYDVAVEAIRLVTLILHG
Ligand information
Ligand IDO3J
InChIInChI=1S/C15H22N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3
InChIKeyXQYKCRQRBYLELO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1)CCCc2ccccc2
ACDLabs 12.01N2(CCCc1ccccc1)CCN(C(C)=O)CC2
CACTVS 3.385CC(=O)N1CCN(CCCc2ccccc2)CC1
FormulaC15 H22 N2 O
Name1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one
ChEMBL
DrugBank
ZINCZINC000019609142
PDB chain5qsw Chain B Residue 501 [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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PDB5qsw PanDDA analysis group deposition
Resolution3.03 Å
Binding residue
(original residue number in PDB)		F139 R140 N144 T202 L206
Binding residue
(residue number reindexed from 1)		F55 R56 N60 T112 L116
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5qsw, PDBe:5qsw, PDBj:5qsw
PDBsum5qsw
PubMed
UniProtQ8WVM7|STAG1_HUMAN Cohesin subunit SA-1 (Gene Name=STAG1)

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