Structure of PDB 5qsr Chain A Binding Site BS01

Receptor Information

>5qsr Chain A (length=434) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MSPNGNLIRMLVLFFLESELHEHAAYLVDSLWESSQELLKDWECMTELLL
EEPVEAMSDRQESALIELMVCTIRQAAEAHPPVGRGTRVLTAKERKTQID
DRNKLTEHFIITLPMLLSKYSADAEKVANLLQIPQYFDLEIYSTGRMEKH
LDALLKQIKFVVEKHVESDVLEACSKTYSILCSEEYTIQNRVDIARSQLI
DEFVDRFNHSVEDLLQEEADDDDIYNVLSTLKRLTSFHNAHDLTKWDLFG
NCYRLLKTGIEHGAMPEQIVVQALQCSHYSILWQLVKITDGSPSKEDLLV
LRKTVKSFLAVCQQCLSNVNTPVKEQAFMLLCDLLMIFSHQLMTGGREGL
QPLVFNPDTGLQSELLSFVMDHVFIDQEANKIEALHKRRNLLAAFSKLII
YDIVDMHAAADIFKHYMKYYNDYGDIIKETLSKT

Ligand information

Ligand ID

NU4

InChI

InChI=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)

InChIKey

YQBDLYFUZJNLDH-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1occc1C(=O)Nc2ccncc2
ACDLabs 12.01	N(c1ccncc1)C(c2ccoc2C)=O
OpenEye OEToolkits 2.0.6	Cc1c(cco1)C(=O)Nc2ccncc2

Formula

C11 H10 N2 O2

Name

2-methyl-N-(pyridin-4-yl)furan-3-carboxamide

PDB chain

5qsr Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5qsr PanDDA analysis group deposition
Resolution	3.28 Å
Binding residue (original residue number in PDB)	T907 L908
Binding residue (residue number reindexed from 1)	T430 L431
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5qsr, PDBe:5qsr, PDBj:5qsr
PDBsum	5qsr
PubMed
UniProt	Q8WVM7\|STAG1_HUMAN Cohesin subunit SA-1 (Gene Name=STAG1)

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