Structure of PDB 4njv Chain B Binding Site BS01

Receptor Information
>4njv 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]
PQITLWQRPIVTIKVGGQLKEALLDTGADDTVLEDMELPGRWKPRMIGGI
GGFVKVRQYDQIPIEICGHKVIGTVLVGPTPTNIIGRNLMTQLGFTLNF
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 chain4njv Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4njv A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R8 D25 G27 D30 G48 G49 I50 P81 T82
Binding residue
(residue number reindexed from 1)		R8 D25 G27 D30 G48 G49 I50 P81 T82
Annotation score1
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 ?
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:4njv, PDBe:4njv, PDBj:4njv
PDBsum4njv
PubMed24752271
UniProtQ9J006

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