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Receptor Information

>1qbt 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

146

InChI

InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1

InChIKey

UWSVAGUSMAEUKO-QHQGJXSCSA-N

SMILES

Software	SMILES
CACTVS 3.341	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)C(=O)N(Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)[C@@H]1Cc9ccccc9
CACTVS 3.341	O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)C(=O)N(Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)[CH]1Cc9ccccc9
ACDLabs 10.04	O=C(Nc1nc2ccccc2n1)c3cc(ccc3)CN5C(=O)N(C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6)Cc7cccc(c7)C(=O)Nc9nc8ccccc8n9
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)Cc9ccccc9)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)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)Cc9ccccc9)O)O

Formula

C49 H44 N8 O5

Name

[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE];
SD146

PDB chain

1qbt Chain B Residue 300 [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	1qbt Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D30 I47 G48 G49 I50 I84
Binding residue (residue number reindexed from 1)	D25 G27 A28 D30 I47 G48 G49 I50 I84
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=10.62,Ki=0.024nM

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

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Structure of PDB 1qbt Chain A Binding Site BS01