Structure of PDB 5wiy Chain A Binding Site BS01

Receptor Information
>5wiy Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLY
AVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHI
YAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAV
GGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGY
DGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDGH
TFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT
Ligand information
Ligand ID1XM
InChIInChI=1S/C5H5N5S/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11)
InChIKeyYJMNLDSYAAJOPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=NC(=S)Nc2[nH]ncc12
OpenEye OEToolkits 1.7.6c1c2c([nH]n1)NC(=S)N=C2N
ACDLabs 12.01S=C1N=C(c2c(N1)nnc2)N
FormulaC5 H5 N5 S
Name4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione
ChEMBLCHEMBL4436742
DrugBank
ZINCZINC000001688374
PDB chain5wiy Chain A Residue 704 [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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PDB5wiy Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Resolution2.23 Å
Binding residue
(original residue number in PDB)		R483 Y525 S555
Binding residue
(residue number reindexed from 1)		R158 Y200 S230
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5wiy, PDBe:5wiy, PDBj:5wiy
PDBsum5wiy
PubMed31851823
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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