Structure of PDB 7so4 Chain A Binding Site BS01

Receptor Information
>7so4 Chain A (length=539) Species: 11678 (Human immunodeficiency virus type 1 BH10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIWRKLVDFRELNKRTQDFWEGIPHPAGLKKKKSVTV
LDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPA
IFQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQH
LLRWGLTTPKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGK
LNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEP
VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTN
DVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPE
WEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGR
QKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKS
ESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV
Ligand information
Ligand IDM9A
InChIInChI=1S/C23H16FN3O4/c24-17-12-16-11-15(14-25)5-6-18(16)21(13-17)31-20-4-2-1-3-19(20)30-10-9-27-8-7-22(28)26-23(27)29/h1-8,11-13H,9-10H2,(H,26,28,29)
InChIKeyCZZSYVLCOGCXLL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc(cc4c1)C#N
ACDLabs 12.01c4(C#N)ccc1c(cc(cc1Oc3ccccc3OCCN2C=CC(NC2=O)=O)F)c4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc4c3ccc(c4)C#N)F
FormulaC23 H16 F N3 O4
Name5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile
ChEMBLCHEMBL3342990
DrugBank
ZINCZINC000299820856
PDB chain7so4 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7so4 Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		L100 K101 K102 K103 V106 V108 V179 C181 Y188 G190 F227 W229 L234 Y318
Binding residue
(residue number reindexed from 1)		L92 K93 K94 K95 V98 V100 V171 C173 Y180 G182 F214 W216 L221 Y305
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7so4, PDBe:7so4, PDBj:7so4
PDBsum7so4
PubMed35237658
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]