Structure of PDB 1ajx Chain B Binding Site BS01

Receptor Information
>1ajx 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]
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)		R8 L23 D25 G27 A28 G49 I50
Binding residue
(residue number reindexed from 1)		R8 L23 D25 G27 A28 G49 I50
Annotation score1
Binding affinityPDBbind-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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