Structure of PDB 6prf Chain A Binding Site BS01

Receptor Information
>6prf Chain A (length=99) Species: 11678 (Human immunodeficiency virus type 1 BH10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPFVTVKVGGQLKEALLDTGADNTIFEDINLPGRWKPKMVGGI
GGFLKVREYDQVPIEIAGHKVIGTVLVGPTPVNVIGRDTMTQIGATLNF
Ligand information
Ligand ID7OA
InChIInChI=1S/C33H40F2N4O7S2/c1-17(2)13-39(48(42,43)23-5-6-26-29(12-23)47-32(37-26)36-22-3-4-22)14-28(40)27(9-18-7-20(34)11-21(35)8-18)38-33(41)46-30-19-10-24-25(30)16-45-31(24)44-15-19/h5-8,11-12,17,19,22,24-25,27-28,30-31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,25-,27+,28-,30+,31+/m1/s1
InChIKeyARWGTMGGJGADTI-VFGYXJDYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
ACDLabs 12.01c1c(cc(cc1F)F)CC(C(CN(CC(C)C)S(c2ccc3c(c2)sc(n3)NC4CC4)(=O)=O)O)NC(=O)OC5C7COC6C7CC5CO6
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
FormulaC33 H40 F2 N4 O7 S2
Name
ChEMBL
DrugBank
ZINC
PDB chain6prf Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6prf Potent antiviral HIV-1 protease inhibitor combats highly drug resistant mutant PR20.
Resolution1.21 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 N30 I32 V47 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 D29 N30 I32 V47 G48 G49 I50
Annotation score1
Enzymatic activity
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:6prf, PDBe:6prf, PDBj:6prf
PDBsum6prf
PubMed31474336
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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