Structure of PDB 2a1e Chain B Binding Site BS01

Receptor Information
>2a1e 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDIPF
InChIInChI=1S/C50H64N8O8/c1-28(2)43(56-47(63)40(53-30(5)59)24-33-26-51-37-19-12-10-17-35(33)37)49(65)55-39(23-32-15-8-7-9-16-32)45(61)46(62)42-21-14-22-58(42)50(66)44(29(3)4)57-48(64)41(54-31(6)60)25-34-27-52-38-20-13-11-18-36(34)38/h7-13,15-20,26-29,39-46,51-52,61-62H,14,21-25H2,1-6H3,(H,53,59)(H,54,60)(H,55,65)(H,56,63)(H,57,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKeyBDIYLIYACVEIHS-QVWIHFFISA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](O)[CH]4CCCN4C(=O)[CH](NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(C)=O)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C)O)O)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C
CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(C)=O)C(C)C
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C4N(C(=O)C(NC(=O)C(NC(=O)C)Cc3c2ccccc2nc3)C(C)C)CCC4)C(C)C)Cc6c5ccccc5nc6)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@H]([C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)C)O)O)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)C
FormulaC50 H64 N8 O8
NameN-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMIDE
ChEMBLCHEMBL1233644
DrugBank
ZINCZINC000150344040
PDB chain2a1e Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a1e A potent HIV protease inhibitor identified in an epimeric mixture by high-resolution protein crystallography.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 I47 G48 G49 I50 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 I47 G48 G49 I50 I84
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 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2a1e, PDBe:2a1e, PDBj:2a1e
PDBsum2a1e
PubMed16892350
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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