Structure of PDB 2bqv Chain B Binding Site BS01

Receptor Information
>2bqv 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 IDA1A
InChIInChI=1S/C33H40N4O6/c1-22(2)28(35-32(41)43-3)30(39)36-37(20-24-14-8-5-9-15-24)21-33(42,19-23-12-6-4-7-13-23)31(40)34-29-26-17-11-10-16-25(26)18-27(29)38/h4-17,22,27-29,38,42H,18-21H2,1-3H3,(H,34,40)(H,35,41)(H,36,39)/t27-,28+,29+,33+/m1/s1
InChIKeyKEFISYJDRSSULW-GQPDOWDHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[N@](Cc1ccccc1)C[C@@](Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)NC(=O)OC
ACDLabs 10.04O=C(OC)NC(C(=O)NN(Cc1ccccc1)CC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4)C(C)C
CACTVS 3.341COC(=O)N[C@@H](C(C)C)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34
CACTVS 3.341COC(=O)N[CH](C(C)C)C(=O)NN(Cc1ccccc1)C[C](O)(Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NN(Cc1ccccc1)CC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O)O)NC(=O)OC
FormulaC33 H40 N4 O6
Name6-AMINO HEXANOIC ACID
ChEMBLCHEMBL197165
DrugBank
ZINCZINC000016051827
PDB chain2bqv Chain A Residue 1100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2bqv A New Class of HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimicking Scaffold.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L123 D125 G127 A128 D129 G148 G149 I150 V182 I184
Binding residue
(residue number reindexed from 1)		L23 D25 G27 A28 D29 G48 G49 I50 V82 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,Ki=9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D125 T126 G127
Catalytic site (residue number reindexed from 1) D25 T26 G27
Enzyme Commision number 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
View graph for
Biological Process
External links
PDB RCSB:2bqv, PDBe:2bqv, PDBj:2bqv
PDBsum2bqv
PubMed16335934
UniProtO92139

[Back to BioLiP]