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Receptor Information

>1b6l 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]

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Ligand ID

PI4

InChI

InChI=1S/C28H43N5O6/c1-28(2,3)32-27(38)22-7-4-5-13-33(22)17-23(34)20-15-18-9-11-19(12-10-18)39-14-6-8-25(36)30-21(16-24(29)35)26(37)31-20/h9-12,20-23,34H,4-8,13-17H2,1-3H3,(H2,29,35)(H,30,36)(H,31,37)(H,32,38)/t20-,21-,22-,23+/m0/s1

InChIKey

GHEDXAXQQMZPLE-CWBXHPNXSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(C)NC(=O)[C@@H]1CCCC[N@]1C[C@H]([C@@H]2Cc3ccc(cc3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
CACTVS 3.341	CC(C)(C)NC(=O)[CH]1CCCCN1C[CH](O)[CH]2Cc3ccc(OCCCC(=O)N[CH](CC(N)=O)C(=O)N2)cc3
OpenEye OEToolkits 1.5.0	CC(C)(C)NC(=O)C1CCCCN1CC(C2Cc3ccc(cc3)OCCCC(=O)NC(C(=O)N2)CC(=O)N)O
ACDLabs 10.04	O=C(NC(C)(C)C)C1N(CCCC1)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)CC(=O)N
CACTVS 3.341	CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@@H]2Cc3ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N2)cc3

Formula

C28 H43 N5 O6

Name

1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL)-2-HYDROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE;
MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 4

PDB chain

1b6l Chain A Residue 201 [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	1b6l Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease.
Resolution	1.75 Å
Binding residue (original residue number in PDB)	D125 G127 V182 I184
Binding residue (residue number reindexed from 1)	D25 G27 V82 I84
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.30,Ki=5nM

Catalytic site (original residue number in PDB)	D125 T126 G127
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:1b6l, PDBe:1b6l, PDBj:1b6l
PDBsum	1b6l
PubMed	10387041
UniProt	P03369\|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1b6l Chain B Binding Site BS01