Structure of PDB 5qsq Chain A Binding Site BS01

Receptor Information
>5qsq Chain A (length=435) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSPNGNLIRMLVLFFLESELHEHAAYLVDSLWESSQELLKDWECMTELLL
EEPVEEAMSDRQESALIELMVCTIRQAAEAHPPVGRGTRVLTAKERKTQI
DDRNKLTEHFIITLPMLLSKYSADAEKVANLLQIPQYFDLEIYSTGRMEK
HLDALLKQIKFVVEKHVESDVLEACSKTYSILCSEEYTIQNRVDIARSQL
IDEFVDRFNHSVEDLLQEEADDDDIYNVLSTLKRLTSFHNAHDLTKWDLF
GNCYRLLKTGIEHGAMPEQIVVQALQCSHYSILWQLVKITDGSPSKEDLL
VLRKTVKSFLAVCQQCLSNVNTPVKEQAFMLLCDLLMIFSHQLMTGGREG
LQPLVFNPDTGLQSELLSFVMDHVFIDQEANKIEALHKRRNLLAAFSKLI
IYDIVDMHAAADIFKHYMKYYNDYGDIIKETLSKT
Ligand information
Ligand IDHR5
InChIInChI=1S/C11H17N3O/c1-8-10(7-13-14(8)2)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15)
InChIKeyWFWUJGIABNGBBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(cnn1C)C(=O)NCC2CCC2
CACTVS 3.385Cn1ncc(C(=O)NCC2CCC2)c1C
FormulaC11 H17 N3 O
Name~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000026143362
PDB chain5qsq Chain A 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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PDB5qsq PanDDA analysis group deposition
Resolution2.48 Å
Binding residue
(original residue number in PDB)		Y897 N898 D902
Binding residue
(residue number reindexed from 1)		Y421 N422 D426
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5qsq, PDBe:5qsq, PDBj:5qsq
PDBsum5qsq
PubMed
UniProtQ8WVM7|STAG1_HUMAN Cohesin subunit SA-1 (Gene Name=STAG1)

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