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Receptor Information

>1qbr 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
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Ligand ID

XV6

InChI

InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1

InChIKey

JDALSSGOBMTZEP-NWJWHWDBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O
ACDLabs 10.04	O=C(c1cccc(c1)CN5C(=O)N(Cc3cc(C(=O)Nc2nccs2)ccc3)C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6)Nc7nccs7
CACTVS 3.341	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(Cc5cccc(c5)C(=O)Nc6sccn6)[C@@H]1Cc7ccccc7
CACTVS 3.341	O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(Cc5cccc(c5)C(=O)Nc6sccn6)[CH]1Cc7ccccc7

Formula

C41 H38 N6 O5 S2

Name

[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE];
XV638

PDB chain

1qbr Chain A Residue 638 [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	1qbr Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D29 D30 V32 I47 G48 G49 I50 P81 V82 I84
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 D30 V32 I47 G48 G49 I50 P81 V82 I84
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=10.57,Ki=0.027nM

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:1qbr, PDBe:1qbr, PDBj:1qbr
PDBsum	1qbr
PubMed	9003516
UniProt	P04585\|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1qbr Chain B Binding Site BS01