Structure of PDB 2pym Chain B Binding Site BS01
Receptor Information
>2pym Chain B (length=99) Species:
11676
(Human immunodeficiency virus 1) [
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PQITLWQRPLVTIKIGGQLKEALLDTGADNTVLEEMSLPGAWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRDLLTQIGCTLNF
Ligand information
Ligand ID
1UN
InChI
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
InChIKey
QAGYKUNXZHXKMR-HKWSIXNMSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1c(O)cccc1C(=O)N[CH](CSc2ccccc2)[CH](O)CN3C[CH]4CCCC[CH]4C[CH]3C(=O)NC(C)(C)C
CACTVS 3.341
Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C
ACDLabs 10.04
O=C(c1cccc(O)c1C)NC(CSc2ccccc2)C(O)CN4C(C(=O)NC(C)(C)C)CC3CCCCC3C4
OpenEye OEToolkits 1.5.0
Cc1c(cccc1O)C(=O)NC(CSc2ccccc2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O
OpenEye OEToolkits 1.5.0
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
Formula
C32 H45 N3 O4 S
Name
2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE;
NELFINAVIR MESYLATE AG1343
ChEMBL
CHEMBL584
DrugBank
DB00220
ZINC
ZINC000003833846
PDB chain
2pym Chain A Residue 1001 [
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Receptor-Ligand Complex Structure
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PDB
2pym
Molecular analysis of the HIV-1 resistance development: enzymatic activities, crystal structures, and thermodynamics of nelfinavir-resistant HIV protease mutants
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
R8 L23 D25 G27 G49 I50
Binding residue
(residue number reindexed from 1)
R8 L23 D25 G27 G49 I50
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=6.82,Kd=150nM
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:2pym
,
PDBe:2pym
,
PDBj:2pym
PDBsum
2pym
PubMed
17977555
UniProt
P03367
|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)
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