Structure of PDB 1ec2 Chain A Binding Site BS01
Receptor Information
>1ec2 Chain A (length=99) Species:
11676
(Human immunodeficiency virus 1) [
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID
BEJ
InChI
InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
InChIKey
FOBRXMROTNVGST-CXPJILFNSA-N
SMILES
Software
SMILES
CACTVS 3.341
CNC(=O)[CH](NC(=O)[CH](OCc1ccc(cc1)c2cccnc2)[CH](O)[CH](O)[CH](OCc3ccc(cc3)c4cccnc4)C(=O)N[CH](C(C)C)C(=O)NC)C(C)C
OpenEye OEToolkits 1.5.0
CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NC)OCc1ccc(cc1)c2cccnc2)O)O)OCc3ccc(cc3)c4cccnc4
OpenEye OEToolkits 1.5.0
CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCc1ccc(cc1)c2cccnc2)O)O)OCc3ccc(cc3)c4cccnc4
CACTVS 3.341
CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)c2cccnc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cccnc4)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
ACDLabs 10.04
O=C(NC)C(NC(=O)C(OCc2ccc(c1cccnc1)cc2)C(O)C(O)C(OCc4ccc(c3cccnc3)cc4)C(=O)NC(C(=O)NC)C(C)C)C(C)C
Formula
C42 H52 N6 O8
Name
N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE];
INHIBITOR BEA428
ChEMBL
CHEMBL123850
DrugBank
DB02683
ZINC
ZINC000095547578
PDB chain
1ec2 Chain B Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
1ec2
Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
D25 G27 A28 D29 G48 G49 V82
Binding residue
(residue number reindexed from 1)
D25 G27 A28 D29 G48 G49 V82
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=10.00,Ki=0.10nM
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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1ec2
,
PDBe:1ec2
,
PDBj:1ec2
PDBsum
1ec2
PubMed
12694187
UniProt
P03366
|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)
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