Structure of PDB 1zbg Chain A Binding Site BS01

Receptor Information
>1zbg 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKVIGTVLVGPTPTNVIGRNLLTQIGCTLNF
Ligand information
Ligand ID0ZS
InChIInChI=1S/C38H49N5O8/c1-38(2,3)51-37(50)43-29(21-25-13-7-4-8-14-25)32(44)24-40-31(23-27-17-11-6-12-18-27)36(49)41-28(19-20-33(45)46)35(48)42-30(34(39)47)22-26-15-9-5-10-16-26/h4-18,28-32,40,44H,19-24H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)(H,45,46)/t28-,29-,30-,31-,32+/m0/s1
InChIKeyMPMUDVMRFYJRLP-QEUNAIBPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH](Cc2ccccc2)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc3ccccc3)C(N)=O
CACTVS 3.370CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N)O
ACDLabs 12.01O=C(N)C(NC(=O)C(NC(=O)C(NCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2ccccc2)CCC(=O)O)Cc3ccccc3
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)N)O
FormulaC38 H49 N5 O8
NameN-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
ChEMBL
DrugBank
ZINCZINC000033360310
PDB chain1zbg Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zbg Mutational Study of Pseudopeptide Inhibitor Binding to HIV-1 Protease; Analysis of Four X-ray Structures
Resolution1.995 Å
Binding residue
(original residue number in PDB)		L23 D25 G27 A28 G49 T82
Binding residue
(residue number reindexed from 1)		L23 D25 G27 A28 G49 T82
Annotation score1
Enzymatic activity
Enzyme Commision number 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:1zbg, PDBe:1zbg, PDBj:1zbg
PDBsum1zbg
PubMed
UniProtQ7ZCL6

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