Structure of PDB 6pui Chain A Binding Site BS01

Receptor Information
>6pui Chain A (length=265) 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
YPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPQSSNLYS
CHVEHSGVHMVLQVP
Ligand information
Ligand IDQ7P
InChIInChI=1S/C11H16N4O4/c1-7(17)6-13-8-9(12-4-2-3-5-16)14-11(19)15-10(8)18/h6,16H,2-5H2,1H3,(H3,12,14,15,18,19)/b13-6+
InChIKeyOCPAQIZKGXRILZ-AWNIVKPZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)C=NC1=C(NCCCCO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCCO
OpenEye OEToolkits 2.0.7CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCCCCO
ACDLabs 12.01C1(NC(=O)C(/N=C/C(C)=O)=C(NCCCCO)N1)=O
FormulaC11 H16 N4 O4
Name6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6pui Chain A Residue 801 [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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PDB6pui The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Y7 R9 S24 K43 H58 Y62 L66 W69 R94
Binding residue
(residue number reindexed from 1)		Y8 R10 S25 K44 H59 Y63 L67 W70 R95
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6pui, PDBe:6pui, PDBj:6pui
PDBsum6pui
PubMed32123373
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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