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Receptor Information

>1hih 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

C20

InChI

InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1

InChIKey

JNBVLGDICHLLTN-DZUOILHNSA-N

SMILES

Software	SMILES
CACTVS 3.341	CC(C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CCCCC2)NC(=O)[CH](NC(C)=O)C(C)C
ACDLabs 10.04	O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)C)C(C)C)CC2CCCCC2)C(C)C)C
CACTVS 3.341	CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC2CCCCC2)NC(=O)[C@@H](NC(C)=O)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)NC(Cc1ccccc1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)C)O)NC(=O)C
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[N@](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)C)O)NC(=O)C

Formula

C31 H51 N5 O5

Name

ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH-ACETYL;
CGP 53820

PDB chain

1hih Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	1hih Comparative analysis of the X-ray structures of HIV-1 and HIV-2 proteases in complex with CGP 53820, a novel pseudosymmetric inhibitor.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	D25 G27 A28 G48 G49 I50 V82 I84
Binding residue (residue number reindexed from 1)	D25 G27 A28 G48 G49 I50 V82 I84
Annotation score	1
Binding affinity	MOAD: Ki=9nM PDBbind-CN: -logKd/Ki=8.05,Ki=9nM

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:1hih, PDBe:1hih, PDBj:1hih
PDBsum	1hih
PubMed	7613867
UniProt	P03366\|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1hih Chain B Binding Site BS01