Structure of PDB 5qso Chain A Binding Site BS01

Receptor Information
>5qso 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 IDO2M
InChIInChI=1S/C9H10N4OS/c1-6-5-15-8(12-6)4-10-9(14)7-2-3-11-13-7/h2-3,5H,4H2,1H3,(H,10,14)(H,11,13)
InChIKeyURRZFISTFWQMHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N(Cc1nc(C)cs1)C(=O)c2nncc2
OpenEye OEToolkits 2.0.6Cc1csc(n1)CNC(=O)c2ccn[nH]2
CACTVS 3.385Cc1csc(CNC(=O)c2[nH]ncc2)n1
FormulaC9 H10 N4 O S
NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
ChEMBLCHEMBL4514793
DrugBank
ZINCZINC000044966995
PDB chain5qso 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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PDB5qso PanDDA analysis group deposition
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T823 Q826 S827 L830 M834 D882
Binding residue
(residue number reindexed from 1)		T360 Q363 S364 L367 M371 D406
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5qso, PDBe:5qso, PDBj:5qso
PDBsum5qso
PubMed
UniProtQ8WVM7|STAG1_HUMAN Cohesin subunit SA-1 (Gene Name=STAG1)

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