Structure of PDB 2q54 Chain B Binding Site BS01

Receptor Information
>2q54 Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDMU1
InChIInChI=1S/C37H44N4O7/c1-23(2)34(38-25(4)43)36(46)39-29(18-26-12-7-5-8-13-26)21-32(44)31(19-27-14-9-6-10-15-27)40-35(45)33-22-41(37(47)48-33)30-17-11-16-28(20-30)24(3)42/h5-17,20,23,29,31-34,44H,18-19,21-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t29-,31-,32-,33-,34-/m0/s1
InChIKeyCZPLKLADANMGQQ-JUZBSFEJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(=O)C)O)NC(=O)C
ACDLabs 10.04O=C4OC(C(=O)NC(Cc1ccccc1)C(O)CC(NC(=O)C(NC(=O)C)C(C)C)Cc2ccccc2)CN4c3cccc(C(=O)C)c3
CACTVS 3.341CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(C)=O)Cc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C3CN(C(=O)O3)c4cccc(c4)C(=O)C)O)NC(=O)C
CACTVS 3.341CC(C)[CH](NC(C)=O)C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(C)=O)Cc4ccccc4
FormulaC37 H44 N4 O7
NameN~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE
ChEMBLCHEMBL388901
DrugBank
ZINCZINC000024909856
PDB chain2q54 Chain B Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q54 Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 G49 I50
Annotation score1
Binding affinityMOAD: Ki=0.98nM
PDBbind-CN: -logKd/Ki=9.01,Ki=0.98nM
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D25 T26 G27
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:2q54, PDBe:2q54, PDBj:2q54
PDBsum2q54
PubMed17696512
UniProtO38710

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