Structure of PDB 6pum Chain A Binding Site BS01

Receptor Information

>6pum Chain A (length=265) Species: 9606 (Homo sapiens)

MRTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPW
MAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCE
LLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHE
LLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKTALFCKAHGF
YPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPQSSNLYS
CHVEHSGVHMVLQVP

Ligand information

• Ligand ID: Q84
• InChI: InChI=1S/C12H18N4O6/c1-6(18)4-14-9-10(15-12(22)16-11(9)21)13-3-2-7(19)8(20)5-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,13,15,16,21,22)/b14-4+/t7-,8+/m0/s1
• InChIKey: FZDZNUDZZWQFOO-SSOFNSMFSA-N
• SMILES:
  ACDLabs 12.01: CC(=O)/C=N/C=1C(=O)NC(NC=1NCCC(C(O)CO)O)=O
  OpenEye OEToolkits 2.0.7: CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCC[C@@H]([C@@H](CO)O)O
  CACTVS 3.385: CC(=O)C=NC1=C(NCC[CH](O)[CH](O)CO)NC(=O)NC1=O
  OpenEye OEToolkits 2.0.7: CC(=O)C=NC1=C(NC(=O)NC1=O)NCCC(C(CO)O)O
  CACTVS 3.385: CC(=O)C=NC1=C(NCC[C@H](O)[C@H](O)CO)NC(=O)NC1=O
• Formula: C12 H18 N4 O6
• Name: 1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
• PDB chain: 6pum Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6pum The molecular basis underpinning the potency and specificity of MAIT cell antigens.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): Y7 R9 S24 K43 Y62 L66 W69 R94 I96 Y152 Q153 W156
• Binding residue (residue number reindexed from 1): Y8 R10 S25 K44 Y63 L67 W70 R95 I97 Y153 Q154 W157
• Annotation score: 1

External links

• PDB: RCSB:6pum, PDBe:6pum, PDBj:6pum
• PDBsum: 6pum
• PubMed: 32123373
• UniProt: Q95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)