PDB Entry (6puc)
PDB ID: 6puc Resolution: 1.85 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32123373 DOI: 10.1038/s41590-020-0616-6
Protein
Protein Name: Major histocompatibility complex class I-related gene protein
Uniprot ID/ACC: Q95460 (HMR1_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: MR1 Gene ID: 3140
Protein Class: CELL CYCLE
Ligand
Ligand Name:   5-OP-RU
Canonical SMILES:   CC(=O)/C=N/c1c([nH]c(=O)[nH]c1=O)NC[C@H](O)[C@H](O)[C@H](O)CO
Standard 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
HET Code:   Q87 PubChem:   86289574
DrugBank:   - ChEMBL:   -
Molecular Formula:   C12H18N4O7 Mol. Weight:   330.11755 logP:   -3.1586
HBD:   7 HBA:   9
#Rotatable Bonds:   8 TPSA:   188.1
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 43 A 14.69 - Ketone
Binding Affinity
-