Structure of PDB 7so3 Chain A Binding Site BS01

Receptor Information
>7so3 Chain A (length=537) 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
KIGPENPYNTPVFAIKWRKLVDFRELNKRTQDFWEGIPHPAGLKKNKSVT
VLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSP
AIFQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQ
HLLRWGLTTPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLN
WASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVH
GVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDV
KQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWE
FVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQK
VVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSES
ELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV
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)		L100 K101 N103 V179 C181 Y183 Y188 F227 W229 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L93 K94 N96 V172 C174 Y176 Y181 F212 W214 L219 H220 P221 Y303
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:7so3, PDBe:7so3, PDBj:7so3
PDBsum7so3
PubMed35237658
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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