Structure of PDB 1zlf Chain A Binding Site BS01

Receptor Information
>1zlf 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 ID0ZR
InChIInChI=1S/C38H50N6O7/c1-38(2,3)51-37(50)44-29(21-25-13-7-4-8-14-25)32(45)24-41-31(23-27-17-11-6-12-18-27)36(49)42-28(19-20-33(39)46)35(48)43-30(34(40)47)22-26-15-9-5-10-16-26/h4-18,28-32,41,45H,19-24H2,1-3H3,(H2,39,46)(H2,40,47)(H,42,49)(H,43,48)(H,44,50)/t28-,29-,30-,31-,32-/m0/s1
InChIKeySSPOMXWWHDMCTH-XDIGFQIYSA-N
SMILES
SoftwareSMILES
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)N)Cc3ccccc3
CACTVS 3.370CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O)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)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N)O
CACTVS 3.370CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH](Cc2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc3ccccc3)C(N)=O
FormulaC38 H50 N6 O7
NameN-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide
ChEMBLCHEMBL386758
DrugBank
ZINCZINC000049781952
PDB chain1zlf Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1zlf HIV-1 protease mutations and inhibitor modifications monitored on a series of complexes. Structural basis for the effect of the A71V mutation on the active site
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R8 L23 D25 G27 A28 D29 D30 I47 G48 G49 I50
Binding residue
(residue number reindexed from 1)		R8 L23 D25 G27 A28 D29 D30 I47 G48 G49 I50
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:1zlf, PDBe:1zlf, PDBj:1zlf
PDBsum1zlf
PubMed16970402
UniProtQ7ZCL6

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