Structure of PDB 4gup Chain C Binding Site BS01

Receptor Information
>4gup Chain C (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THSLRYFRLGVSDPIHPEFISVGYVDSHPITTYDSVTRQKEPRAPWMAEN
LAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCELLED
GSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHELLYQ
KNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKTALFCKAHGFYPPE
IYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPNLYSCHVEHSG
VHMVLQVP
Ligand information
Ligand ID6FP
InChIInChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14)
InChIKeyLLJAQDVNMGLRBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=Nc2ncc(C=O)nc2C(=O)N1
ACDLabs 12.01O=Cc2nc1c(N=C(N)NC1=O)nc2
OpenEye OEToolkits 1.7.6c1c(nc2c(n1)N=C(NC2=O)N)C=O
FormulaC7 H5 N5 O2
Name2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde;
6-formylpterin
ChEMBLCHEMBL3314206
DrugBank
ZINCZINC000013525580
PDB chain4gup Chain C Residue 301 [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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PDB4gup MR1 presents microbial vitamin B metabolites to MAIT cells
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y7 R9 K43 Y62 W69 I96
Binding residue
(residue number reindexed from 1)		Y6 R8 K40 Y59 W66 I93
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4gup, PDBe:4gup, PDBj:4gup
PDBsum4gup
PubMed23051753
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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