Structure of PDB 6pul Chain C Binding Site BS01

Receptor Information

>6pul Chain C (length=267) Species: 9606 (Homo sapiens)

MRTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPW
MAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCE
LLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHE
LLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETFPGVTALF
CKAHGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELSNL
YSCHVEHSGVHMVLQVP

Ligand information

• Ligand ID: Q81
• InChI: InChI=1S/C12H18N4O6/c1-6(18)3-13-9-10(15-12(22)16-11(9)21)14-4-7(19)2-8(20)5-17/h3,7-8,17,19-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t7-,8+/m1/s1
• InChIKey: QEEXVQRGCFOUFZ-NNBYJZMASA-N
• SMILES:
  CACTVS 3.385: CC(=O)C=NC1=C(NC[C@H](O)C[C@H](O)CO)NC(=O)NC1=O
  OpenEye OEToolkits 2.0.7: CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(CC(CO)O)O
  CACTVS 3.385: CC(=O)C=NC1=C(NC[CH](O)C[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[C@@H](CO)O)O
  ACDLabs 12.01: N(C1=C(C(=O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO
• Formula: C12 H18 N4 O6
• Name: 1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
• PDB chain: 6pul Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6pul The molecular basis underpinning the potency and specificity of MAIT cell antigens.
• Resolution: 1.84 Å
• Binding residue (original residue number in PDB): Y7 R9 S24 K43 H58 Y62 L66 W69 R94 I96 Q153 W156
• Binding residue (residue number reindexed from 1): Y8 R10 S25 K44 H59 Y63 L67 W70 R95 I97 Q154 W157
• Annotation score: 1

External links

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