Structure of PDB 1xl2 Chain B Binding Site BS01

Receptor Information
>1xl2 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID189
InChIInChI=1S/C33H43N3O4S/c1-25(2)20-36(41(38,39)31-16-9-6-10-17-31)23-30-19-34-18-29(30)22-35(21-28-14-7-5-8-15-28)32(37)24-40-33-26(3)12-11-13-27(33)4/h5-17,25,29-30,34H,18-24H2,1-4H3/t29-,30-/m1/s1
InChIKeyMQRMHPRUUKDEKO-LOYHVIPDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N(CC1C(CNC1)CN(C(=O)COc2c(cccc2C)C)Cc3ccccc3)CC(C)C)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)N(Cc2ccccc2)C[C@H]3CNC[C@@H]3C[N@@](CC(C)C)S(=O)(=O)c4ccccc4)C
CACTVS 3.341CC(C)CN(C[CH]1CNC[CH]1CN(Cc2ccccc2)C(=O)COc3c(C)cccc3C)[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)N(Cc2ccccc2)CC3CNCC3CN(CC(C)C)S(=O)(=O)c4ccccc4)C
CACTVS 3.341CC(C)CN(C[C@H]1CNC[C@@H]1CN(Cc2ccccc2)C(=O)COc3c(C)cccc3C)[S](=O)(=O)c4ccccc4
FormulaC33 H43 N3 O4 S
NameN-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE
ChEMBL
DrugBank
ZINCZINC000016051660
PDB chain1xl2 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xl2 An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D25 G27 V32 I47 G49 I50 I54 I84
Binding residue
(residue number reindexed from 1)		D25 G27 V32 I47 G49 I50 I54 I84
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1xl2, PDBe:1xl2, PDBj:1xl2
PDBsum1xl2
PubMed15822136
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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