Structure of PDB 1suq Chain A Binding Site BS02

Receptor Information
>1suq 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 ID185
InChIInChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)
InChIKeyLSIZSSASMKSUIU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04N#Cc3cc(c(Oc1nc(nc(c1Br)CO)Nc2ccc(C#N)cc2)c(c3)C)C
CACTVS 3.341Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)C#N
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)CO)Br)C)C#N
FormulaC21 H16 Br N5 O2
Name(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL
ChEMBLCHEMBL87647
DrugBankDB06874
ZINCZINC000000593355
PDB chain1suq Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1suq 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
Resolution3.0 Å
Binding residue
(original residue number in PDB)
L100 K101 V106 Y188 G190 F227 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)
L100 K101 V106 Y188 G190 F227 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:1suq, PDBe:1suq, PDBj:1suq
PDBsum1suq
PubMed15115397
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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