Structure of PDB 1mtb Chain A Binding Site BS03

Receptor Information
>1mtb 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]
PQITLWQRPLVTIRIGGQLKEALLNTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDDIQ
InChIInChI=1S/C11H19NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10-/m0/s1
InChIKeyYKQLYDHGCIEUMU-AEJSXWLSSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C2N(CC1CCCCC1C2)C
OpenEye OEToolkits 1.5.0C[N@@]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O
CACTVS 3.341CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=O
CACTVS 3.341CN1C[CH]2CCCC[CH]2C[CH]1C(O)=O
OpenEye OEToolkits 1.5.0CN1CC2CCCCC2CC1C(=O)O
FormulaC11 H19 N O2
Name2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000033821272
PDB chain1mtb Chain B Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mtb Viability of drug-resistant human immunodeficiency virus type 1 protease variant: structural insights for better antiviral therapy
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N25 I84
Binding residue
(residue number reindexed from 1)		N25 I84
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N25 T26 G27
Catalytic site (residue number reindexed from 1) N25 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

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Molecular Function
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Biological Process
External links
PDB RCSB:1mtb, PDBe:1mtb, PDBj:1mtb
PDBsum1mtb
PubMed12502847
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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