Structure of PDB 6w9u Chain A Binding Site BS01

Receptor Information
>6w9u 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]
MRTHSLRYFHLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPW
MAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCE
LLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHE
LLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKTALFCKAHGF
YPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPQSSNLYS
CHVEHSGVHMVLQVP
Ligand information
Ligand IDTKG
InChIInChI=1S/C10H9N5O3/c1-4(16)6-3-11-8-7(13-6)9(18)15-10(14-8)12-5(2)17/h3H,1-2H3,(H2,11,12,14,15,17,18)
InChIKeyOMULKSTUKAPZMF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NC1=Nc2ncc(nc2C(=O)N1)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)c1cnc2c(n1)C(=O)NC(=N2)NC(=O)C
ACDLabs 12.01C(C)(NC1=Nc2c(C(=O)N1)nc(cn2)C(C)=O)=O
FormulaC10 H9 N5 O3
Name1-[[6-(1-$l^{1}-oxidanylethyl)-4-$l^{3}-oxidanylidene-2,3,6,8~{a}-tetrahydropteridin-2-yl]-$l^{2}-azanyl]ethanone
ChEMBL
DrugBank
ZINC
PDB chain6w9u 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

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PDB6w9u Absence of mucosal-associated invariant T cells in a person with a homozygous point mutation in MR1 .
Resolution1.89 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:6w9u, PDBe:6w9u, PDBj:6w9u
PDBsum6w9u
PubMed32709702
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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