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Receptor Information

>1mes 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]

PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF

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

1mes Chain B 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	1mes Molecular basis of HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with cyclic urea inhibitors.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D30 I50 V82
Binding residue (residue number reindexed from 1)	D25 G27 A28 D30 I50 V82
Annotation score	1
Binding affinity	MOAD: Ki=20nM PDBbind-CN: -logKd/Ki=7.70,Ki=20nM

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:1mes, PDBe:1mes, PDBj:1mes
PDBsum	1mes
PubMed	9048541
UniProt	P03366\|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1mes Chain B Binding Site BS01