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Receptor Information

>1hih Chain A (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 D29 G48 P81 V82
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 G48 P81 V82
Annotation score	1
Binding affinity	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 A Binding Site BS01