Structure of PDB 7snz Chain A Binding Site BS01

Receptor Information
>7snz Chain A (length=549) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPA
GLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNV
LPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQH
RTKIEELRQHLLRWGLTTPDHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVD
Ligand information
Ligand ID9WI
InChIInChI=1S/C22H17N7/c1-14-9-19-10-17(12-24)13-29(19)15(2)21(14)27-20-7-8-25-22(28-20)26-18-5-3-16(11-23)4-6-18/h3-10,13H,1-2H3,(H2,25,26,27,28)
InChIKeyGMFRQOLPQYTHQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)n2cc(cc2cc1C)C#N
CACTVS 3.385Cc1cc2cc(cn2c(C)c1Nc3ccnc(Nc4ccc(cc4)C#N)n3)C#N
OpenEye OEToolkits 2.0.7Cc1cc2cc(cn2c(c1Nc3ccnc(n3)Nc4ccc(cc4)C#N)C)C#N
FormulaC22 H17 N7
Name(4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain7snz 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]
PDB7snz Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Resolution2.368 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 Y181 Y188 F227 W229 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L102 K103 K105 Y183 Y190 F227 W229 L234 H235 P236 Y318
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:7snz, PDBe:7snz, PDBj:7snz
PDBsum7snz
PubMed35237658
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]