Structure of PDB 1a9m Chain B Binding Site BS01

Receptor Information
>1a9m 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIHGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDU0E
InChIInChI=1S/C28H52N8O6/c1-16(2)19(15-23(38)22(34-17(3)37)14-18-8-5-4-6-9-18)26(41)36-21(11-12-24(29)39)27(42)35-20(25(30)40)10-7-13-33-28(31)32/h16,18-23,38H,4-15H2,1-3H3,(H2,29,39)(H2,30,40)(H,34,37)(H,35,42)(H,36,41)(H4,31,32,33)/t19-,20-,21-,22-,23-/m0/s1
InChIKeyXTOQWMLQBSGKOK-VUBDRERZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(C)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)C(CC(C(CC1CCCCC1)NC(=O)C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N
OpenEye OEToolkits 1.5.0CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
CACTVS 3.341CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
ACDLabs 10.04O=C(N)C(NC(=O)C(NC(=O)C(C(C)C)CC(O)C(NC(=O)C)CC1CCCCC1)CCC(=O)N)CCCNC(=[N@H])N
FormulaC28 H52 N8 O6
NameN-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE
ChEMBL
DrugBank
ZINC
PDB chain1a9m Chain B Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1a9m Structure of a G48H mutant of HIV-1 protease explains how glycine-48 replacements produce mutants resistant to inhibitor drugs.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 I47 H48 I50 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 I47 H48 I50 V82
Annotation score1
Binding affinityMOAD: Ki=119nM
PDBbind-CN: -logKd/Ki=6.92,Ki=119nM
Enzymatic activity
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.
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:1a9m, PDBe:1a9m, PDBj:1a9m
PDBsum1a9m
PubMed9450540
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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