Structure of PDB 5d7l Chain C Binding Site BS01

Receptor Information
>5d7l Chain C (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTHSLRYFRLGVSDPIEFISVGYVDSHPITTYDSVTRQKEPRAPWMAENL
APDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCELLEDG
STTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHELLYQK
NWLEEECIAWLKRFLEYGKDTLQRTEPPLVRFCKAHGFYPPEIYMTWMKN
GEEIDYGDILPSGDGTYQAWASIELLYSCHVEHSGVHMVLQV
Ligand information
Ligand ID2LJ
InChIInChI=1S/C12H20N4O6/c1-2-3-13-8-10(15-12(22)16-11(8)21)14-4-6(18)9(20)7(19)5-17/h3,6-7,9,17-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t6-,7+,9-/m0/s1
InChIKeyYCMPUNANLDFPQG-FHZGFTDOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.6CC/C=N/C1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.385CCC=NC1=C(NC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O
ACDLabs 12.01C1(=O)NC(NC(=C1\N=C\CC)NCC(O)C(O)C(O)CO)=O
OpenEye OEToolkits 2.0.6CCC=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O
FormulaC12 H20 N4 O6
Name1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol;
5-(2-oxopropylideneamino)-6-D-ribitylaminouracil
ChEMBL
DrugBank
ZINC
PDB chain5d7l Chain C Residue 600 [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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PDB5d7l Diversity of T Cells Restricted by the MHC Class I-Related Molecule MR1 Facilitates Differential Antigen Recognition.
Resolution3.4 Å
Binding residue
(original residue number in PDB)
Y7 R9 S24 K43 W69 R94 I96 W156
Binding residue
(residue number reindexed from 1)
Y7 R9 S20 K39 W65 R90 I92 W152
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5d7l, PDBe:5d7l, PDBj:5d7l
PDBsum5d7l
PubMed26795251
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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