Structure of PDB 1hvk Chain A Binding Site BS01
Receptor Information
>1hvk Chain A (length=99) Species:
11676
(Human immunodeficiency virus 1) [
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID
A79
InChI
InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
QPVWMQXBTCSLCB-UNHORJANSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)Cc4ccccc4)C(C)C
OpenEye OEToolkits 1.5.0
CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4
CACTVS 3.341
CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C
OpenEye OEToolkits 1.5.0
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4
CACTVS 3.341
CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C
Formula
C44 H58 N8 O6
Name
N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
ChEMBL
CHEMBL406493
DrugBank
ZINC
ZINC000095546435
PDB chain
1hvk Chain A Residue 800 [
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Receptor-Ligand Complex Structure
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PDB
1hvk
Structure-Based Inhibitors of HIV-1 Protease
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
R8 D25 G27 A28 D29 G48 G49 I50 P81 V82
Binding residue
(residue number reindexed from 1)
R8 D25 G27 A28 D29 G48 G49 I50 P81 V82
Annotation score
1
Binding affinity
MOAD
: Ki=77pM
PDBbind-CN
: -logKd/Ki=10.96,Ki=11pM
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:1hvk
,
PDBe:1hvk
,
PDBj:1hvk
PDBsum
1hvk
PubMed
UniProt
P03366
|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)
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