Structure of PDB 3qio Chain A Binding Site BS03

Receptor Information
>3qio Chain A (length=136) Species: 11706,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQ
KTELQAIYLALQDSGLEVNIVTDSQYALGIITQWIHNWKKNVDLVNQIIE
QLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKV
Ligand information
Ligand IDQID
InChIInChI=1S/C14H10N2O5S/c17-13-11-8-10(6-7-12(11)15-14(18)16(13)19)22(20,21)9-4-2-1-3-5-9/h1-8,19H,(H,15,18)
InChIKeyOWPKYKLZQGFBAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)S(=O)(=O)c2ccc3c(c2)C(=O)N(C(=O)N3)O
ACDLabs 12.01O=S(=O)(c2ccc1c(C(=O)N(O)C(=O)N1)c2)c3ccccc3
CACTVS 3.370ON1C(=O)Nc2ccc(cc2C1=O)[S](=O)(=O)c3ccccc3
FormulaC14 H10 N2 O5 S
Name3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINCZINC000066166411
PDB chain3qio Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qio Structural and Binding Analysis of Pyrimidinol Carboxylic Acid and N-Hydroxy Quinazolinedione HIV-1 RNase H Inhibitors.
Resolution1.4011 Å
Binding residue
(original residue number in PDB)		D443 D498 H539 R557
Binding residue
(residue number reindexed from 1)		D18 D73 H116 R134
Annotation score1
Binding affinityMOAD: Kd=144nM
PDBbind-CN: -logKd/Ki=6.84,Kd=144nM
Enzymatic activity
Catalytic site (original residue number in PDB) D443 G444 E478 D498 H539 D549
Catalytic site (residue number reindexed from 1) D18 G19 E53 D73 H116 D126
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.
3.1.26.4: ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004523 RNA-DNA hybrid ribonuclease activity

View graph for
Molecular Function
External links
PDB RCSB:3qio, PDBe:3qio, PDBj:3qio
PDBsum3qio
PubMed21464257
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol);
P0A7Y4|RNH_ECOLI Ribonuclease HI (Gene Name=rnhA)

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