Structure of PDB 5qsn Chain B Binding Site BS01

Receptor Information
>5qsn Chain B (length=425) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNGNLIRMLVLFFLESELHEHAAYLVDSLWESSQELLKDWECMTELLLEE
AMSDRQESALIELMVCTIRQAAEAHPPVGRGVLTAKERKTQIDDRNKLTE
HFIITLPMLLSKYSADAEKVANLLQIPQYFDLEIYSTGRMEKHLDALLKQ
IKFVVEKHVESDVLEACSKTYSILCSEEYTIQNRVDIARSQLIDEFVDRF
NHSVEDLLQEDDDDIYNVLSTLKRLTSFHNAHDLTKWDLFGNCYRLLKTG
IEHGAMPEQIVVQALQCSHYSILWQLVKITDGSPSKEDLLVLRKTVKSFL
AVCQQCLSNVNTPVKEQAFMLLCDLLMIFSHQLMTGGREGLQPLVFNPDT
GLQSELLSFVMDHVFIDDEANKIEALHKRRNLLAAFSKLIIYDIVDMHAA
ADIFKHYMKYYNDYGDIIKETLSKT
Ligand information
Ligand IDO2J
InChIInChI=1S/C11H16N2O2/c1-14-9-10-8-13(6-7-15-10)11-4-2-3-5-12-11/h2-5,10H,6-9H2,1H3/t10-/m1/s1
InChIKeyQTYSPYFVCIFIBZ-SNVBAGLBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		COC[C@H]1CN(CCO1)c2ccccn2
ACDLabs 12.01N2(c1ccccn1)CCOC(C2)COC
OpenEye OEToolkits 2.0.6COCC1CN(CCO1)c2ccccn2
CACTVS 3.385COC[CH]1CN(CCO1)c2ccccn2
FormulaC11 H16 N2 O2
Name(2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine
ChEMBL
DrugBank
ZINCZINC000078343210
PDB chain5qsn Chain B Residue 1001 [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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PDB5qsn PanDDA analysis group deposition
Resolution2.66 Å
Binding residue
(original residue number in PDB)		R866 Y897 N898 D902
Binding residue
(residue number reindexed from 1)		R380 Y411 N412 D416
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5qsn, PDBe:5qsn, PDBj:5qsn
PDBsum5qsn
PubMed
UniProtQ8WVM7|STAG1_HUMAN Cohesin subunit SA-1 (Gene Name=STAG1)

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