Structure of PDB 2fgu Chain A Binding Site BS01
Receptor Information
>2fgu Chain A (length=99) Species:
11676
(Human immunodeficiency virus 1) [
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPVEICGHKAIGTVLVGPSPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID
ASN
InChI
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
InChIKey
DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES
Software
SMILES
CACTVS 3.370
N[C@@H](CC(N)=O)C(O)=O
ACDLabs 12.01
O=C(N)CC(N)C(=O)O
CACTVS 3.370
N[CH](CC(N)=O)C(O)=O
OpenEye OEToolkits 1.7.2
C(C(C(=O)O)N)C(=O)N
OpenEye OEToolkits 1.7.2
C([C@@H](C(=O)O)N)C(=O)N
Formula
C4 H8 N2 O3
Name
ASPARAGINE
ChEMBL
CHEMBL58832
DrugBank
DB00174
ZINC
ZINC000001532556
PDB chain
2fgu Chain A Residue 505 [
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Receptor-Ligand Complex Structure
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PDB
2fgu
Role of invariant Thr80 in human immunodeficiency virus type 1 protease structure, function, and viral infectivity.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
D30 G48
Binding residue
(residue number reindexed from 1)
D30 G48
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=9.18,Kd=0.66nM
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
View graph for
Biological Process
External links
PDB
RCSB:2fgu
,
PDBe:2fgu
,
PDBj:2fgu
PDBsum
2fgu
PubMed
16809296
UniProt
P03369
|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)
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