Structure of PDB 6puc Chain A Binding Site BS01

Receptor Information

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

MRTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPW
MAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCE
LLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHE
LLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKTALFCKAHGF
YPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPQSSNLYS
CHVEHSGVHMVLQVP

Ligand information

• Ligand ID: Q87
• InChI: InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1
• InChIKey: LXKLTDXEFFOBPT-CEKOQDAHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O
  CACTVS 3.385: CC(=O)C=NC1=C(NC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O
  OpenEye OEToolkits 2.0.7: CC(=O)/C=N/C1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O
  CACTVS 3.385: CC(=O)C=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O
  ACDLabs 12.01: C=1(NCC(C(C(CO)O)O)O)NC(NC(=O)C=1N=[C@H]C(C)=O)=O
• Formula: C12 H18 N4 O7
• Name: 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
• ZINC: ZINC000097654293
• PDB chain: 6puc Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6puc The molecular basis underpinning the potency and specificity of MAIT cell antigens.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): Y7 R9 S24 K43 H58 Y62 L66 W69 R94 I96 Y152 Q153 W156
• Binding residue (residue number reindexed from 1): Y8 R10 S25 K44 H59 Y63 L67 W70 R95 I97 Y153 Q154 W157
• Annotation score: 1

External links

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