Structure of PDB 8fui Chain B Binding Site BS01

Receptor Information
>8fui 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
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDY9R
InChIInChI=1S/C37H41N7O4S/c1-25(2)23-44(49(47,48)31-15-13-30(38)14-16-31)24-35(45)34(20-27-8-5-4-6-9-27)41-36(46)28-12-11-26(3)33(21-28)43-37-40-19-17-32(42-37)29-10-7-18-39-22-29/h4-19,21-22,25,34-35,45H,20,23-24,38H2,1-3H3,(H,41,46)(H,40,42,43)/t34-,35+/m0/s1
InChIKeyRKIVUCDKNNHGHG-OIDHKYIRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)N)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)N)O
ACDLabs 12.01Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)c1cc(Nc2nc(ccn2)c2cccnc2)c(C)cc1
CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)[S](=O)(=O)c5ccc(N)cc5
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)[S](=O)(=O)c5ccc(N)cc5
FormulaC37 H41 N7 O4 S
NameN-{(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-4-methyl-3-{[(4P)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
ChEMBL
DrugBank
ZINC
PDB chain8fui Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fui Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 D30 I47 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 D29 D30 I47 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:8fui, PDBe:8fui, PDBj:8fui
PDBsum8fui
PubMed37150084
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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