Structure of PDB 2avv Chain E Binding Site BS01

Receptor Information
>2avv Chain E (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
GGFIKVRQYDQIIIEIAGHKAISTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDMK1
InChIInChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
InChIKeyCBVCZFGXHXORBI-PXQQMZJSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5cccnc5
ACDLabs 10.04O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN5C(C(=O)NC(C)(C)C)CN(Cc4cnccc4)CC5
CACTVS 3.341CC(C)(C)NC(=O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)Cc5cccnc5
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)Cc5cccnc5
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5
FormulaC36 H47 N5 O4
NameN-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE;
INDINAVIR
ChEMBLCHEMBL115
DrugBankDB00224
ZINCZINC000022448696
PDB chain2avv Chain E Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2avv Kinetic, stability, and structural changes in high-resolution crystal structures of HIV-1 protease with drug-resistant mutations L24I, I50V, and G73S.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 G48 I50 P81 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 I50 P81 I84
Annotation score1
Binding affinityMOAD: Ki=0.55nM
Enzymatic activity
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:2avv, PDBe:2avv, PDBj:2avv
PDBsum2avv
PubMed16277992
UniProtP04587|POL_HV1B5 Gag-Pol polyprotein (Gene Name=gag-pol)

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