Structure of PDB 7umg Chain A Binding Site BS01

Receptor Information
>7umg Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPW
MAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCE
LLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHE
LLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETFPGVTALF
CKAHGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPQ
SSNLYSCHVEHSGVHM
Ligand information
Ligand ID30W
InChIInChI=1S/C9H7N5O3/c1-4(16)11-9-13-7-6(8(17)14-9)12-5(3-15)2-10-7/h2-3H,1H3,(H2,10,11,13,14,16,17)
InChIKeyDDBCPKAHJKOGKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)NC1=Nc2c(nc(cn2)C=O)C(=O)N1
CACTVS 3.385CC(=O)NC1=Nc2ncc(C=O)nc2C(=O)N1
ACDLabs 12.01O=C(NC2=Nc1ncc(nc1C(=O)N2)C=O)C
FormulaC9 H7 N5 O3
NameN-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide;
Acetyl 6-formylpterin
ChEMBLCHEMBL1742248
DrugBank
ZINCZINC000018203319
PDB chain7umg 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]
PDB7umg CD8 coreceptor engagement of MR1 enhances antigen responsiveness by human MAIT and other MR1-reactive T cells.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y7 K43 Y62 W69 R94 I96 W156
Binding residue
(residue number reindexed from 1)		Y8 K44 Y63 W70 R95 I97 W157
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7umg, PDBe:7umg, PDBj:7umg
PDBsum7umg
PubMed36018322
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

[Back to BioLiP]