Structure of PDB 7otx Chain A Binding Site BS04

Receptor Information

>7otx Chain A (length=556) Species: 11678 (Human immunodeficiency virus type 1 BH10)

MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPA
GLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNV
LPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQH
RTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPE
KDSWTVNDICKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEE
AELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKN
LKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETW
ETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANR
ETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTN
SQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQV
DKLVSA

Ligand information

• Ligand ID: 1IK
• InChI: InChI=1S/C11H17N6O5P/c12-9-8-10(15-5-14-9)17(6-16-8)3-1-2-13-7(11(18)19)4-23(20,21)22/h5-7,13H,1-4H2,(H,18,19)(H2,12,14,15)(H2,20,21,22)/t7-/m1/s1
• InChIKey: CFXXIYRDSBDIPF-SSDOTTSWSA-N
• SMILES:
  CACTVS 3.385: Nc1ncnc2n(CCCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
  CACTVS 3.385: Nc1ncnc2n(CCCN[C@H](C[P](O)(O)=O)C(O)=O)cnc12
  OpenEye OEToolkits 2.0.7: c1nc(c2c(n1)n(cn2)CCCNC(CP(=O)(O)O)C(=O)O)N
  OpenEye OEToolkits 2.0.7: c1nc(c2c(n1)n(cn2)CCCN[C@H](CP(=O)(O)O)C(=O)O)N
• Formula: C11 H17 N6 O5 P
• Name: (S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid
• ChEMBL: CHEMBL4864571
• PDB chain: 7otx Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7otx Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
• Resolution: 3.45 Å
• Binding residue (original residue number in PDB): K65 R72 Y115 Q151
• Binding residue (residue number reindexed from 1): K67 R74 Y117 Q153
• Annotation score: 1

Enzymatic activity

• 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:0003676 nucleic acid binding
• GO:0003964 RNA-directed DNA polymerase activity
• GO:0004523 RNA-DNA hybrid ribonuclease activity

Biological Process

• GO:0006278 RNA-templated DNA biosynthetic process

External links

• PDB: RCSB:7otx, PDBe:7otx, PDBj:7otx
• PDBsum: 7otx
• PubMed: 34425311
• UniProt: P03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)