Structure of PDB 4kfb Chain A Binding Site BS01

Receptor Information
>4kfb Chain A (length=556) 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
KIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPA
GLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNV
LPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQH
RTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPE
KDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEE
AELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKN
LKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETW
ETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANR
ETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTD
SQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQV
DKLVSA
Ligand information
Ligand ID1QP
InChIInChI=1S/C10H10N2O2/c1-2-14-10(13)8-7-11-12-6-4-3-5-9(8)12/h3-7H,2H2,1H3
InChIKeyIDHMFSBXNNIWCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCOC(=O)c1cnn2ccccc12
OpenEye OEToolkits 1.7.6CCOC(=O)c1cnn2c1cccc2
ACDLabs 12.01O=C(OCC)c1c2ccccn2nc1
FormulaC10 H10 N2 O2
Nameethyl pyrazolo[1,5-a]pyridine-3-carboxylate
ChEMBLCHEMBL2326880
DrugBank
ZINCZINC000004271746
PDB chain4kfb 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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PDB4kfb Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening.
Resolution1.854 Å
Binding residue
(original residue number in PDB)		Q91 M164 T165 A172 I180
Binding residue
(residue number reindexed from 1)		Q93 M166 T167 A174 I182
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:4kfb, PDBe:4kfb, PDBj:4kfb
PDBsum4kfb
PubMed23342998
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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