Structure of PDB 5u17 Chain C Binding Site BS01

Receptor Information
>5u17 Chain C (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTHSLRYFRLGVSDPIVPEFISVGYVDSHPITTYDSVTRQKEPRAPWMA
ENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCELL
EDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHELL
YQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRVTALFCKAHGFYP
PEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPQSSNLYSCH
VEHSGVHMVLQV
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 C Residue 301 [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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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 R9 K43 Y62 W69 R94 W156
Binding residue
(residue number reindexed from 1)		Y8 R10 K42 Y61 W68 R93 W155
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)

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