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Receptor Information

>1qbs 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]

PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Ligand ID

DMP

InChI

InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1

InChIKey

XCVGQMUMMDXKCY-WZJLIZBTSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O
ACDLabs 10.04	O=C1N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O
CACTVS 3.341	OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1
CACTVS 3.341	OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1

Formula

C35 H38 N2 O5

Name

[4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE;
DMP323(INHIBITOR OF DUPONT MERCK)

PDB chain

1qbs Chain A Residue 323 [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	1qbs Cyclic HIV protease inhibitors: synthesis, conformational analysis, P2/P2' structure-activity relationship, and molecular recognition of cyclic ureas.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	D25 G27 D30 V32 I47 G49 I50 P81 V82 I84
Binding residue (residue number reindexed from 1)	D25 G27 D30 V32 I47 G49 I50 P81 V82 I84
Annotation score	1
Binding affinity	MOAD: Ki=0.34nM PDBbind-CN: -logKd/Ki=9.47,Ki=0.34nM

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:1qbs, PDBe:1qbs, PDBj:1qbs
PDBsum	1qbs
PubMed	8784449
UniProt	P04585\|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1qbs Chain A Binding Site BS01