Structure of PDB 6puh Chain C Binding Site BS01

Receptor Information
>6puh Chain C (length=268) 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
CKAHGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDSN
LYSCHVEHSGVHMVLQVP
Ligand information
Ligand IDOYG
InChIInChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+
InChIKeyBUVNCCASAGRUIE-ONEGZZNKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)/C=C/C1=C(C)NC(=O)NC1=O
ACDLabs 12.01N1C(NC(C([C@H]=[C@H]C(C)=O)=C1C)=O)=O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)C
OpenEye OEToolkits 2.0.7CC1=C(C(=O)NC(=O)N1)C=CC(=O)C
CACTVS 3.385CC(=O)C=CC1=C(C)NC(=O)NC1=O
FormulaC9 H10 N2 O3
Name6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6puh Chain C Residue 801 [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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PDB6puh The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		Y7 R9 S24 K43 Y62 W69
Binding residue
(residue number reindexed from 1)		Y8 R10 S25 K44 Y63 W70
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6puh, PDBe:6puh, PDBj:6puh
PDBsum6puh
PubMed32123373
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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