Structure of PDB 1ec1 Chain A Binding Site BS01
Receptor Information
>1ec1 Chain A (length=99) Species:
11676
(Human immunodeficiency virus 1) [
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID
BEE
InChI
InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
InChIKey
AJZAPEZJWWQJHC-UWNKZCSISA-N
SMILES
Software
SMILES
CACTVS 3.341
CNC(=O)[CH](NC(=O)[CH](OCc1ccc(cc1)c2cscc2)[CH](O)[CH](O)[CH](OCc3ccc(cc3)c4cscc4)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)c2ccsc2)O)O)OCc3ccc(cc3)c4ccsc4
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)c2ccsc2)O)O)OCc3ccc(cc3)c4ccsc4
CACTVS 3.341
CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)c2cscc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cscc4)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(c1ccsc1)cc2)C(O)C(O)C(OCc4ccc(c3ccsc3)cc4)C(=O)NC(C(=O)NC)C(C)C)C(C)C
Formula
C40 H50 N4 O8 S2
Name
N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE];
INHIBITOR BEA409
ChEMBL
CHEMBL127214
DrugBank
DB04547
ZINC
ZINC000095548316
PDB chain
1ec1 Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
1ec1
Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
D25 G27 A28 D29 G48 G49 P81 V82
Binding residue
(residue number reindexed from 1)
D25 G27 A28 D29 G48 G49 P81 V82
Annotation score
1
Binding affinity
MOAD
: Ki=1.2nM
PDBbind-CN
: -logKd/Ki=8.92,Ki=1.20nM
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:1ec1
,
PDBe:1ec1
,
PDBj:1ec1
PDBsum
1ec1
PubMed
12694187
UniProt
P03366
|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)
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