Structure of PDB 5qsx Chain C Binding Site BS01

Receptor Information
>5qsx Chain C (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTLFEVVKLGKSAMQSVVDDWIESYKQDRDIALLDLINFFIQCSGCRGTV
RIEMFRNMQNAEIIRKMTEEFDDYPLTMPGPQWKKFRSNFCEFIGVLIRQ
CQYSIIYDEYMMDTVISLLTGLSDSQVRAFRHTSTLAAMKLMTALVNVAL
NLSIHQDNTQRQYEAERNKMIGKRANERLELLLQKRKELQENQDEIENMM
NSIFKGIFVHRYRDAIAEIRAICIEEIGVWMKMYSDAFLNDSYLKYVGWT
LHDRQGEVRLKCLKALQSLYTNRELFPKLELFTNRFKDRIVSMTLDKEYD
VAVEAIRLVTLILHG
Ligand information
Ligand IDO3M
InChIInChI=1S/C16H17NO/c18-16-7-5-13(6-8-16)11-17-10-9-14-3-1-2-4-15(14)12-17/h1-8,18H,9-12H2
InChIKeyINQGOEXXFRCTEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(CN2CCc3ccccc3C2)cc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CCN(C2)Cc3ccc(cc3)O
ACDLabs 12.01C(N1CCc2c(C1)cccc2)c3ccc(cc3)O
FormulaC16 H17 N O
Name4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol
ChEMBLCHEMBL5307833
DrugBank
ZINCZINC000000238864
PDB chain5qsx Chain C 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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PDB5qsx PanDDA analysis group deposition
Resolution2.34 Å
Binding residue
(original residue number in PDB)		E285 A325
Binding residue
(residue number reindexed from 1)		E197 A237
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5qsx, PDBe:5qsx, PDBj:5qsx
PDBsum5qsx
PubMed
UniProtQ8WVM7|STAG1_HUMAN Cohesin subunit SA-1 (Gene Name=STAG1)

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