Structure of PDB 7so2 Chain A Binding Site BS01

Receptor Information
>7so2 Chain A (length=540) 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
KIGPENPYNTPVFAIKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKK
SVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWK
GSPAIFQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEE
LRQHLLRWGLTTPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVG
KLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKE
PVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHT
NDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIP
EWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKG
RQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDK
SESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV
Ligand information
Ligand ID9W3
InChIInChI=1S/C28H30N8O2/c1-20-17-23(5-3-10-29)18-21(2)25(20)32-27-33-26(31-24-8-6-22(19-30)7-9-24)34-28(35-27)38-14-4-11-36-12-15-37-16-13-36/h3,5-9,17-18H,4,11-16H2,1-2H3,(H2,31,32,33,34,35)/b5-3+
InChIKeyIRRZMAXYIYCORM-HWKANZROSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(C=CC#N)cc(C)c1Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C)C=CC#N
CACTVS 3.385Cc1cc(\C=C\C#N)cc(C)c1Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C)/C=C/C#N
ACDLabs 12.01N#Cc1ccc(cc1)Nc1nc(nc(Nc2c(C)cc(\C=C\C#N)cc2C)n1)OCCCN1CCOCC1
FormulaC28 H30 N8 O2
Name4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile
ChEMBLCHEMBL2418594
DrugBank
ZINCZINC000096911471
PDB chain7so2 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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PDB7so2 Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Resolution3.089 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 V179 C181 Y188 F227 L234 H235 P236
Binding residue
(residue number reindexed from 1)		L96 K97 K99 V175 C177 Y184 F215 L222 H223 P224
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:7so2, PDBe:7so2, PDBj:7so2
PDBsum7so2
PubMed35237658
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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