Structure of PDB 1b6k Chain A Binding Site BS01

Receptor Information
>1b6k 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]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDPI5
InChIInChI=1S/C37H53N5O7/c1-5-24(4)33-36(47)38-17-7-19-49-28-15-11-26(12-16-28)21-30(35(46)41-33)39-22-31(44)29(20-25-9-13-27(43)14-10-25)40-37(48)34(23(2)3)42-18-6-8-32(42)45/h9-16,23-24,29-31,33-34,39,43-44H,5-8,17-22H2,1-4H3,(H,38,47)(H,40,48)(H,41,46)/t24-,29-,30-,31+,33-,34-/m0/s1
InChIKeyWGWWDGLTNADWNS-HKERLIEGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCNC1=O)cc2)NC[CH](O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](C(C)C)N4CCCC4=O
ACDLabs 10.04O=C1N(CCC1)C(C(=O)NC(Cc2ccc(O)cc2)C(O)CNC4C(=O)NC(C(=O)NCCCOc3ccc(cc3)C4)C(C)CC)C(C)C
CACTVS 3.341CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C(C)C)N4CCCC4=O
OpenEye OEToolkits 1.5.0CCC(C)C1C(=O)NCCCOc2ccc(cc2)CC(C(=O)N1)NCC(C(Cc3ccc(cc3)O)NC(=O)C(C(C)C)N4CCCC4=O)O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@H]1C(=O)NCCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC[C@H]([C@H](Cc3ccc(cc3)O)NC(=O)[C@H](C(C)C)N4CCCC4=O)O
FormulaC37 H53 N5 O7
NameN-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE;
MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5
ChEMBL
DrugBank
ZINCZINC000058632560
PDB chain1b6k Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1b6k Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 G49 P81 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 G49 P81 V82
Annotation score1
Binding affinityMOAD: Ki=1.8nM
PDBbind-CN: -logKd/Ki=8.74,Ki=1.8nM
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1b6k, PDBe:1b6k, PDBj:1b6k
PDBsum1b6k
PubMed10387041
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]