Structure of PDB 7so3 Chain B Binding Site BS01

Receptor Information
>7so3 Chain B (length=400) 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]
IETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPEN
PYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWIPHPAGLKKKKSVTVL
DVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAI
FQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHL
LRWYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQ
LSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAE
IQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTE
SIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQ
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 chain7so3 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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PDB7so3 Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Resolution2.767 Å
Binding residue
(original residue number in PDB)		I135 E138
Binding residue
(residue number reindexed from 1)		I126 E129
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:0003964 RNA-directed DNA polymerase 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:7so3, PDBe:7so3, PDBj:7so3
PDBsum7so3
PubMed35237658
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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