Structure of PDB 6b36 Chain B Binding Site BS01

Receptor Information
>6b36 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDCKD
InChIInChI=1S/C33H32F3N3O3S/c34-25-13-9-23(10-14-25)30(24-11-15-26(35)16-12-24)21-33(40)38-32-8-4-7-31(36)29(32)18-17-27-22-37-19-20-39(27)43(41,42)28-5-2-1-3-6-28/h1-16,27,30,37H,17-22H2,(H,38,40)/t27-/m0/s1
InChIKeyQQUFYXWRXCEMDE-MHZLTWQESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1(N(CCNC1)S(c2ccccc2)(=O)=O)CCc3c(cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(F)cc5)F
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)N2CCNC[C@@H]2CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
CACTVS 3.385Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[CH]3CNCCN3[S](=O)(=O)c4ccccc4)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)N2CCNCC2CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
CACTVS 3.385Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[C@H]3CNCCN3[S](=O)(=O)c4ccccc4)c5ccc(F)cc5
FormulaC33 H32 F3 N3 O3 S
Name(S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
ChEMBLCHEMBL4163713
DrugBank
ZINC
PDB chain6b36 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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PDB6b36 Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 G49 I50
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:6b36, PDBe:6b36, PDBj:6b36
PDBsum6b36
PubMed29259750
UniProtP04587|POL_HV1B5 Gag-Pol polyprotein (Gene Name=gag-pol)

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