Structure of PDB 4pji Chain A Binding Site BS01

Receptor Information
>4pji Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTHSLRYFRLGVSDPIGVPEFISVGYVDSHPITTYDSVTRQKEPRAPWMA
ENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCELL
EDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHELL
YQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETFPGVTALFCK
AHGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELLYSCH
VEHSGVHMVLQV
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 chain4pji 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]
PDB4pji A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y7 R9 K43 Y62 W69 R94 I96 W156
Binding residue
(residue number reindexed from 1)		Y7 R9 K42 Y61 W68 R93 I95 W155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.70,Kd>200uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4pji, PDBe:4pji, PDBj:4pji
PDBsum4pji
PubMed25049336
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

[Back to BioLiP]