Structure of PDB 2qi5 Chain B Binding Site BS01

Receptor Information
>2qi5 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 IDMZ7
InChIInChI=1S/C29H40N4O5S2/c1-5-6-10-15-33(40(37,38)23-13-14-24-27(17-23)39-19-30-24)18-26(35)25(16-22-11-8-7-9-12-22)32-29(36)28(20(2)3)31-21(4)34/h7-9,11-14,17,19-20,25-26,28,35H,5-6,10,15-16,18H2,1-4H3,(H,31,34)(H,32,36)/t25-,26+,28-/m0/s1
InChIKeyKSHUKVXBNWNYNR-REUBFRLUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
CACTVS 3.341CCCCCN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2
CACTVS 3.341CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2
OpenEye OEToolkits 1.5.0CCCCC[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
ACDLabs 10.04O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCCCC)S(=O)(=O)c2ccc3ncsc3c2)C(C)C)C
FormulaC29 H40 N4 O5 S2
NameN~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE
ChEMBLCHEMBL514810
DrugBank
ZINCZINC000016052449
PDB chain2qi5 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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PDB2qi5 HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 G48 I50 P81 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 G48 I50 P81 V82
Annotation score1
Binding affinityMOAD: Ki=0.014nM
PDBbind-CN: -logKd/Ki=10.85,Ki=0.014nM
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 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
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:2qi5, PDBe:2qi5, PDBj:2qi5
PDBsum2qi5
PubMed18412349
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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