Structure of PDB 3upr Chain A Binding Site BS02

Receptor Information
>3upr Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHSMRYFYTAMSRPGRGEPRFIAVGYVDDTQFVRFDSDAASPRMAPRAPW
IEQEGPEYWDGETRNMKASAQTYRENLRIALRYYNQSEAGSHIIQVMYGC
DVGPDGRLLRGHDQSAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAAR
VAEQLRAYLEGLCVEWLRRYLENGKETLQRADPPKTHVTHHPISDHEATL
RCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPS
GEEQRYTCHVQHEGLPKPLTLRWEP
Ligand information
Ligand ID1KX
InChIInChI=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
InChIKeyMCGSCOLBFJQGHM-SCZZXKLOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(nc(nc2n1C3CC(C=C3)CO)N)NC4CC4
CACTVS 3.370Nc1nc(NC2CC2)c3ncn([CH]4C[CH](CO)C=C4)c3n1
ACDLabs 12.01n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4
OpenEye OEToolkits 1.7.6c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4
CACTVS 3.370Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1
FormulaC14 H18 N6 O
Name{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol;
Abacavir
ChEMBLCHEMBL1380
DrugBankDB01048
ZINCZINC000002015928
PDB chain3upr Chain A Residue 277 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3upr Drug hypersensitivity caused by alteration of the MHC-presented self-peptide repertoire.
Resolution1.999 Å
Binding residue
(original residue number in PDB)		Y9 Y74 V97 Y99 D114 Q115 S116 Y123 I124 W147
Binding residue
(residue number reindexed from 1)		Y8 Y73 V96 Y98 D113 Q114 S115 Y122 I123 W146
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3upr, PDBe:3upr, PDBj:3upr
PDBsum3upr
PubMed22645359
UniProtP01889|HLAB_HUMAN HLA class I histocompatibility antigen, B alpha chain (Gene Name=HLA-B)

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