Structure of PDB 1ajx Chain A Binding Site BS01

Receptor Information
>1ajx 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDAH1
InChIInChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1
InChIKeySQBOSZXDOHQFAA-ZRTHHSRSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C(C(C(C(N(C2=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5
CACTVS 3.341O[CH]1[CH](O)[CH](COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccccc4)[CH]1COc5ccccc5
CACTVS 3.341O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccccc4)[C@@H]1COc5ccccc5
ACDLabs 10.04O=C1N(C(C(O)C(O)C(N1Cc2ccccc2)COc3ccccc3)COc4ccccc4)Cc5ccccc5
FormulaC33 H34 N2 O5
NameAHA001;
(4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6-DIHYDROXY-1,3 DIAZEPAN-2-ONE
ChEMBLCHEMBL171148
DrugBankDB01732
ZINCZINC000003833861
PDB chain1ajx Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ajx Unexpected binding mode of a cyclic sulfamide HIV-1 protease inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 I50 P81 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 I50 P81 V82
Annotation score1
Binding affinityMOAD: Ki=12.2nM
PDBbind-CN: -logKd/Ki=7.91,Ki=12.2nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1ajx, PDBe:1ajx, PDBj:1ajx
PDBsum1ajx
PubMed9083478
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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