Structure of PDB 6p9b Chain A Binding Site BS01

Receptor Information
>6p9b Chain A (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPIITIKIGGQLKDVLMDTGADDTVLENIDLPGKWKPKLIGGI
GGFVKVRQYDHVPVEVAGHKVTTTVLVGPTPVDVIGRNLLTQIGATLNF
Ligand information
Ligand ID478
InChIInChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
InChIKeyYMARZQAQMVYCKC-OEMFJLHTSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CCOC2)[S](=O)(=O)c3ccc(N)cc3
ACDLabs 12.01O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3
OpenEye OEToolkits 1.7.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC2)O)S(=O)(=O)c3ccc(cc3)N
OpenEye OEToolkits 1.7.0CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N
CACTVS 3.370CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3
FormulaC25 H35 N3 O6 S
Name{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER;
Amprenavir
ChEMBLCHEMBL116
DrugBankDB00701
ZINCZINC000003809192
PDB chain6p9b Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6p9b Highly drug-resistant HIV-1 protease reveals decreased intra-subunit interactions due to clusters of mutations.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 G49 I50 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 G49 I50 V82
Annotation score1
Binding affinityMOAD: Ki=3.6nM
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:6p9b, PDBe:6p9b, PDBj:6p9b
PDBsum6p9b
PubMed31920003
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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