Structure of PDB 1s9e Chain A Binding Site BS01

Receptor Information
>1s9e Chain A (length=552) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGL
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDK
LV
Ligand information
Ligand IDADB
InChIInChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)
InChIKeyNFNNMVVXXITVGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)n1
ACDLabs 10.04N#Cc1ccc(cc1)Nc3nc(nc(Oc2c(Cl)cccc2Cl)n3)N
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)Cl
FormulaC16 H10 Cl2 N6 O
Name4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
ChEMBLCHEMBL70967
DrugBankDB07343
ZINCZINC000005932851
PDB chain1s9e Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s9e Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		P95 L100 K101 V106 V179 Y181 Y188 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		P95 L100 K101 V106 V179 Y181 Y188 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

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Molecular Function
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Biological Process
External links
PDB RCSB:1s9e, PDBe:1s9e, PDBj:1s9e
PDBsum1s9e
PubMed15115397
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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