Structure of PDB 1zpa Chain A Binding Site BS01

Receptor Information
>1zpa 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDA83
InChIInChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1
InChIKeyXWYIBXKLXLXYMK-SZAHLOSFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CN(C[C@H]([C@H](Cc1ccccc1)n2cc(nn2)CNC(=O)c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3
OpenEye OEToolkits 1.5.0CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)CNC(=O)c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC
ACDLabs 10.04O=C(OC(C)(C)C)NCc1ccc(cc1)C(=O)NCc2nnn(c2)C(C(O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)Cc4ccccc4
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)n3cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3
FormulaC37 H48 N6 O7 S
NameTERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE
ChEMBLCHEMBL1230747
DrugBank
ZINCZINC000024719581
PDB chain1zpa Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zpa 1,2,3-triazole as a peptide surrogate in the rapid synthesis of HIV-1 protease inhibitors
Resolution2.02 Å
Binding residue
(original residue number in PDB)		D25 A28 D29 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 A28 D29 G48 G49 I50
Annotation score1
Binding affinityMOAD: Ki=4nM
PDBbind-CN: -logKd/Ki=8.40,Ki=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:1zpa, PDBe:1zpa, PDBj:1zpa
PDBsum1zpa
PubMed15934050
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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