Structure of PDB 5qsr Chain B Binding Site BS01

Receptor Information
>5qsr 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 IDNU4
InChIInChI=1S/C11H10N2O2/c1-8-10(4-7-15-8)11(14)13-9-2-5-12-6-3-9/h2-7H,1H3,(H,12,13,14)
InChIKeyYQBDLYFUZJNLDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1occc1C(=O)Nc2ccncc2
ACDLabs 12.01N(c1ccncc1)C(c2ccoc2C)=O
OpenEye OEToolkits 2.0.6Cc1c(cco1)C(=O)Nc2ccncc2
FormulaC11 H10 N2 O2
Name2-methyl-N-(pyridin-4-yl)furan-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000001516906
PDB chain5qsr 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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PDB5qsr PanDDA analysis group deposition
Resolution3.28 Å
Binding residue
(original residue number in PDB)		R866 Y897 N898 G901 D902
Binding residue
(residue number reindexed from 1)		R380 Y411 N412 G415 D416
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5qsr, PDBe:5qsr, PDBj:5qsr
PDBsum5qsr
PubMed
UniProtQ8WVM7|STAG1_HUMAN Cohesin subunit SA-1 (Gene Name=STAG1)

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