Structure of PDB 1lzq Chain B Binding Site BS01

Receptor Information
>1lzq Chain B (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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKVIGTVLVGPTPTNVIGRNLLTQIGCTLNF
Ligand information
Ligand ID0ZQ
InChIInChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)41-29(23-26-13-7-4-8-14-26)21-22-40-32(25-28-17-11-6-12-18-28)36(48)42-30(19-20-33(44)45)35(47)43-31(34(39)46)24-27-15-9-5-10-16-27/h4-18,29-32,40H,19-25H2,1-3H3,(H2,39,46)(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t29-,30+,31+,32+/m1/s1
InChIKeyCBWQRQVEXJTNOT-ZLESDFJESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)NC(CCNC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N)Cc3ccccc3
CACTVS 3.370CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)Cc3ccccc3
ACDLabs 12.01O=C(N)C(NC(=O)C(NC(=O)C(NCCC(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2ccccc2)CCC(=O)O)Cc3ccccc3
CACTVS 3.370CC(C)(C)OC(=O)N[CH](CCN[CH](Cc1ccccc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc2ccccc2)C(N)=O)Cc3ccccc3
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N)Cc3ccccc3
FormulaC38 H49 N5 O7
NameN-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
ChEMBLCHEMBL215431
DrugBank
ZINCZINC000049942301
PDB chain1lzq Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lzq An Ethylenamine Inhibitor Binds Tightly to Both Wild Type and Mutant HIV-1 Proteases. Structure and Energy Study
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D125 G127 V132 G148 G149 P181 T182
Binding residue
(residue number reindexed from 1)		D25 G27 V32 G48 G49 P81 T82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.39,Ki=4.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D125 T126 G127
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:1lzq, PDBe:1lzq, PDBj:1lzq
PDBsum1lzq
PubMed12699382
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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