Structure of PDB 1n49 Chain A Binding Site BS01

Receptor Information
>1n49 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]
PQITLWKRPLVTIRIGGQLKEALLNTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPVEICGHKAIGTVLVGPTPANIIGRNLLTQIGCTLNF
Ligand information
Ligand IDRIT
InChIInChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChIKeyNCDNCNXCDXHOMX-XGKFQTDJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O
OpenEye OEToolkits 1.7.0CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OCc4cncs4)O
CACTVS 3.370CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4
CACTVS 3.370CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4
ACDLabs 12.01O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4
FormulaC37 H48 N6 O5 S2
NameRITONAVIR;
A-84538
ChEMBLCHEMBL163
DrugBankDB00503
ZINCZINC000003944422
PDB chain1n49 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n49 Viability of a Drug-Resistant Human Immunodeficiency Virus Type 1 Protease Variant: Structural Insights for Better Antiviral Therapy
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N25 G27 D29 G48 G49 I50 P81 I84
Binding residue
(residue number reindexed from 1)		N25 G27 D29 G48 G49 I50 P81 I84
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N25 T26 G27
Catalytic site (residue number reindexed from 1) N25 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:1n49, PDBe:1n49, PDBj:1n49
PDBsum1n49
PubMed12502847
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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