Structure of PDB 6pug Chain A Binding Site BS01

Receptor Information
>6pug 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]
MRTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPW
MAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCE
LLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHE
LLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKTALFCKAHGF
YPPEIYMTWMKNGEEIQEIDYGDILPSGDGTYQAWASIELDPQSSNLYSC
HVEHSGVHMVLQVP
Ligand information
Ligand IDOZD
InChIInChI=1S/C9H12N4O4/c1-5(15)4-11-6-7(10-2-3-14)12-9(17)13-8(6)16/h4,14H,2-3H2,1H3,(H3,10,12,13,16,17)/b11-4+
InChIKeyHVWXIWYEXZLAAS-NYYWCZLTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCCO
CACTVS 3.385CC(=O)C=NC1=C(NCCO)NC(=O)NC1=O
ACDLabs 12.01C(CO)NC=1NC(=O)NC(C=1\N=C\C(C)=O)=O
OpenEye OEToolkits 2.0.7CC(=O)C=NC1=C(NC(=O)NC1=O)NCCO
FormulaC9 H12 N4 O4
Name6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6pug Chain A Residue 302 [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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PDB6pug The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y7 R9 S24 K43 Y62 L66 W69 W156
Binding residue
(residue number reindexed from 1)		Y8 R10 S25 K44 Y63 L67 W70 W157
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6pug, PDBe:6pug, PDBj:6pug
PDBsum6pug
PubMed32123373
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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