Structure of PDB 2azb Chain A Binding Site BS01

Receptor Information
>2azb Chain A (length=97) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKIIGGI
GIKVRQYDQILIEICGHKAIGTVLVGPTPANIIGRNLLTQIGCTLNF
Ligand information
Ligand ID3TL
InChIInChI=1S/C50H64N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-44,57-58H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1
InChIKeyBJJPNOGMLLUCER-KUTQPOQPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCc3ccccc3)O)O)NC(=O)C(C)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O)O)NC(=O)OCc4ccccc4
CACTVS 3.370CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4ccccc4)C(C)C
ACDLabs 12.01O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc3ccccc3)C)C(C)C)Cc4ccccc4)C(C)C)C
CACTVS 3.370CC(C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)[CH](C)NC(=O)OCc4ccccc4)C(C)C
FormulaC50 H64 N6 O10
Namebenzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate;
TL-3, C2 symmetric inhibitor
ChEMBLCHEMBL449611
DrugBank
ZINCZINC000150340941
PDB chain2azb 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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PDB2azb Structural Insights into the Mechanisms of Drug Resistance in HIV-1 Protease NL4-3
Resolution2.03 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 I47 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 D29 I47 G48 G49 I50
Annotation score1
Binding affinityMOAD: ic50=64nM
PDBbind-CN: -logKd/Ki=7.19,IC50=64nM
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:2azb, PDBe:2azb, PDBj:2azb
PDBsum2azb
PubMed16403521
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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