Structure of PDB 6pud Chain A Binding Site BS01

Receptor Information
>6pud 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 IDOYD
InChIInChI=1S/C12H20N4O3/c1-2-6-13-9-10(14-7-4-3-5-8-17)15-12(19)16-11(9)18/h6,17H,2-5,7-8H2,1H3,(H3,14,15,16,18,19)/b13-6+
InChIKeyZKFUQHLXTDAXLG-AWNIVKPZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC=NC1=C(NCCCCCO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CCC=NC1=C(NC(=O)NC1=O)NCCCCCO
OpenEye OEToolkits 2.0.7CC/C=N/C1=C(NC(=O)NC1=O)NCCCCCO
ACDLabs 12.01C=1(NCCCCCO)NC(NC(C=1N=[C@H]CC)=O)=O
FormulaC12 H20 N4 O3
Name6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6pud 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

[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]
PDB6pud 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 W69 I96 Y152 W156
Binding residue
(residue number reindexed from 1)		Y8 R10 S25 K44 Y63 W70 I97 Y153 W157
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6pud, PDBe:6pud, PDBj:6pud
PDBsum6pud
PubMed32123373
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

[Back to BioLiP]