Structure of PDB 7so6 Chain A Binding Site BS01

Receptor Information
>7so6 Chain A (length=527) 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
KIGPENPYNTPVFAIWRKLVDFRELNKRTQDFWGIPHPAGLKKNKSVTVL
DVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAI
FQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQHL
LRWGLTTPKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKL
NWASQIYPGIKVRQLSKLLRTEEAELELAENREILKEPVHGVYYDPSKDL
IAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKI
TTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKL
WYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQ
KTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQL
IKKEKVYLAWVPAHKGIGGNEQVDKLV
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 chain7so6 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7so6 Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		L100 K101 K102 N103 V106 V179 C181 Y188 F227 W229 L234 P236 Y318
Binding residue
(residue number reindexed from 1)		L91 K92 K93 N94 V97 V170 C172 Y179 F213 W215 L220 P222 Y293
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7so6, PDBe:7so6, PDBj:7so6
PDBsum7so6
PubMed35237658
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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