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Receptor Information

>2bpv 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]

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand ID

1IN

InChI

InChI=1S/C35H51N5O5/c1-24-12-14-30(42)32(24)37-33(44)27(19-25-9-6-5-7-10-25)20-28(41)22-39-17-18-40(23-29(39)34(45)38-35(2,3)4)31(43)15-13-26-11-8-16-36-21-26/h5-11,16,21,24,27-30,32,41-42H,12-15,17-20,22-23H2,1-4H3,(H,37,44)(H,38,45)/t24-,27+,28-,29-,30+,32-/m0/s1

InChIKey

ITUWYDLENJLLBB-FJPQDTJVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@H]1CC[C@H]([C@H]1NC(=O)[C@H](Cc2ccccc2)C[C@@H](C[N@@]3CCN(C[C@H]3C(=O)NC(C)(C)C)C(=O)CCc4cccnc4)O)O
CACTVS 3.341	C[CH]1CC[CH](O)[CH]1NC(=O)[CH](C[CH](O)CN2CCN(C[CH]2C(=O)NC(C)(C)C)C(=O)CCc3cccnc3)Cc4ccccc4
OpenEye OEToolkits 1.5.0	CC1CCC(C1NC(=O)C(Cc2ccccc2)CC(CN3CCN(CC3C(=O)NC(C)(C)C)C(=O)CCc4cccnc4)O)O
CACTVS 3.341	C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NC(C)(C)C)C(=O)CCc3cccnc3)Cc4ccccc4
ACDLabs 10.04	O=C(NC1C(C)CCC1O)C(Cc2ccccc2)CC(O)CN4C(C(=O)NC(C)(C)C)CN(C(=O)CCc3cccnc3)CC4

Formula

C35 H51 N5 O5

Name

1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE;
L-738,317

PDB chain

2bpv Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2bpv Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D29 G48 P81
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 G48 P81
Annotation score	1
Binding affinity	MOAD: Ki=21.2nM PDBbind-CN: -logKd/Ki=7.67,Ki=21.2nM

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.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:2bpv, PDBe:2bpv, PDBj:2bpv
PDBsum	2bpv
PubMed	9757136
UniProt	P04587\|POL_HV1B5 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 2bpv Chain B Binding Site BS01