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Receptor Information

>1dmp 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

DMQ

InChI

InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1

InChIKey

KYRSNWPSSXSNEP-ZRTHHSRSSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C1N(C(C(O)C(O)C(N1Cc2cccc(N)c2)Cc3ccccc3)Cc4ccccc4)Cc5cccc(N)c5
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)N)Cc4cccc(c4)N)Cc5ccccc5)O)O
CACTVS 3.341	Nc1cccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1
CACTVS 3.341	Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)N)Cc4cccc(c4)N)Cc5ccccc5)O)O

Formula

C33 H36 N4 O3

Name

[4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPINONE;
DMP450(INHIBITOR OF DUPONT MERCK)

PDB chain

1dmp Chain B Residue 450 [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	1dmp Improved cyclic urea inhibitors of the HIV-1 protease: synthesis, potency, resistance profile, human pharmacokinetics and X-ray crystal structure of DMP 450.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D30 G49 I50 V82
Binding residue (residue number reindexed from 1)	D25 G27 A28 D30 G49 I50 V82
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=9.55,Ki=0.28nM

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:1dmp, PDBe:1dmp, PDBj:1dmp
PDBsum	1dmp
PubMed	8807858
UniProt	P04585\|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1dmp Chain A Binding Site BS01