Structure of PDB 5u17 Chain A Binding Site BS01

Receptor Information
>5u17 Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPWM
AENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCEL
LEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHEL
LYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETFPGVTALFC
KAHGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIESNLYS
CHVEHSGVHMVLQV
Ligand information
Ligand ID7WP
InChIInChI=1S/C7H6N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1-2H,(H4,8,9,10,12,13)
InChIKeyQBSIXCBKOMWSBZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c2nc(C=O)cnc2n1
ACDLabs 12.01c12nc(C=O)cnc1nc(N)nc2N
OpenEye OEToolkits 2.0.6c1c(nc2c(nc(nc2n1)N)N)C=O
FormulaC7 H6 N6 O
Name2,4-diaminopteridine-6-carbaldehyde
ChEMBL
DrugBank
ZINC
PDB chain5u17 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5u17 Drugs and drug-like molecules can modulate the function of mucosal-associated invariant T cells.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y7 K43 Y62 W69 W156
Binding residue
(residue number reindexed from 1)		Y7 K43 Y62 W69 W156
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5u17, PDBe:5u17, PDBj:5u17
PDBsum5u17
PubMed28166217
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

[Back to BioLiP]