Structure of PDB 1a8g Chain A Binding Site BS01

Receptor Information
>1a8g Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID2Z4
InChIInChI=1S/C46H59N5O9/c1-29(2)38(42(54)48-27-33-20-23-35(59-7)25-37(33)52)50-43(55)39(47-26-31-18-21-34(58-6)22-19-31)40(53)36(24-30-14-10-8-11-15-30)49-44(56)41(46(3,4)5)51-45(57)60-28-32-16-12-9-13-17-32/h8-23,25,29,36,38-41,47,52-53H,24,26-28H2,1-7H3,(H,48,54)(H,49,56)(H,50,55)(H,51,57)/t36-,38-,39+,40+,41+/m0/s1
InChIKeyYRESVHUBNCFVEW-FSYSLULESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)C(NCc3ccc(OC)cc3)C(=O)NC(C(=O)NCc4ccc(OC)cc4O)C(C)C)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NCc1ccc(cc1O)OC)NC(=O)C(C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OCc3ccccc3)O)NCc4ccc(cc4)OC
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)NCc1ccc(cc1O)OC)NC(=O)[C@@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OCc3ccccc3)O)NCc4ccc(cc4)OC
CACTVS 3.341COc1ccc(CN[CH]([CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)OCc3ccccc3)C(C)(C)C)C(=O)N[CH](C(C)C)C(=O)NCc4ccc(OC)cc4O)cc1
CACTVS 3.341COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc4ccc(OC)cc4O)cc1
FormulaC46 H59 N5 O9
Namebenzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate;
SDZ283-910
ChEMBLCHEMBL25589
DrugBank
ZINCZINC000095608561
PDB chain1a8g Chain A Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1a8g X-ray structure and conformational dynamics of the HIV-1 protease in complex with the inhibitor SDZ283-910: agreement of time-resolved spectroscopy and molecular dynamics simulations.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 I47 G48 G49 I50 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 D29 I47 G48 G49 I50 V82 I84
Annotation score1
Binding affinityMOAD: Ki=7.4nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1a8g, PDBe:1a8g, PDBj:1a8g
PDBsum1a8g
PubMed10047488
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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