Structure of PDB 4ig0 Chain A Binding Site BS01

Receptor Information
>4ig0 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 ID1FG
InChIInChI=1S/C21H22N4O2/c1-24(13-19-22-17-10-4-3-9-16(17)21(27)23-19)14-20(26)25-12-6-8-15-7-2-5-11-18(15)25/h2-5,7,9-11H,6,8,12-14H2,1H3,(H,22,23,27)
InChIKeyMTDOUFMMCOQZJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1N=C(Nc2ccccc12)CN(C)CC(=O)N4c3ccccc3CCC4
OpenEye OEToolkits 1.7.6CN(CC1=NC(=O)c2ccccc2N1)CC(=O)N3CCCc4c3cccc4
CACTVS 3.370CN(CC(=O)N1CCCc2ccccc12)CC3=NC(=O)c4ccccc4N3
FormulaC21 H22 N4 O2
Name2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one
ChEMBLCHEMBL2326885
DrugBank
ZINCZINC000035413513
PDB chain4ig0 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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PDB4ig0 Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 V179 Y181 Y188 W229 L234 Y318
Binding residue
(residue number reindexed from 1)		L102 K103 K105 V181 Y183 Y190 W231 L236 Y320
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4ig0, PDBe:4ig0, PDBj:4ig0
PDBsum4ig0
PubMed23342998
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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