Structure of PDB 5u98 Chain A Binding Site BS02

Receptor Information

>5u98 Chain A (length=273) Species: 9606 (Homo sapiens)

SHSMRYFYTAMSRPGRGEPRFIAVGYVDDTQFVRFDSDAASPRMAPRAPW
IEQEGPEYWDGETRNMKASAQTYRENLRIALRYYNQSEAGSHIIQVMYGC
DVGPDGRLLRGHDQSAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAAR
VAEQLRAYLEGLCVEWLRRYLENGKETLQRADPPKTHVTHHPISDHEATL
RCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPS
GEEQRYTCHVQHEGLPKPLTLRW

Ligand information

• Ligand ID: 1KX
• InChI: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
• InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1nc2c(nc(nc2n1C3CC(C=C3)CO)N)NC4CC4
  CACTVS 3.370: Nc1nc(NC2CC2)c3ncn([CH]4C[CH](CO)C=C4)c3n1
  ACDLabs 12.01: n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4
  OpenEye OEToolkits 1.7.6: c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4
  CACTVS 3.370: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1
• Formula: C14 H18 N6 O
• Name: {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol;
  Abacavir
• ChEMBL: CHEMBL1380
• DrugBank: DB01048
• ZINC: ZINC000002015928
• PDB chain: 5u98 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5u98 Structural Elements Recognized by Abacavir-Induced T Cells.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Y9 Y74 I95 V97 Y99 D114 Q115 S116 Y123 I124 W147
• Binding residue (residue number reindexed from 1): Y8 Y73 I94 V96 Y98 D113 Q114 S115 Y122 I123 W146
• Annotation score: 1

External links

• PDB: RCSB:5u98, PDBe:5u98, PDBj:5u98
• PDBsum: 5u98
• PubMed: 28686208
• UniProt: P01889|HLAB_HUMAN HLA class I histocompatibility antigen, B alpha chain (Gene Name=HLA-B)