Structure of PDB 7z2h Chain A Binding Site BS02

Receptor Information
>7z2h Chain A (length=526) 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]
SPIETVPVKLKPGMDGPKVKQWPLTEALVEICTEMEKEGKISKIGPENPY
NTPVFACKKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDA
YFSVPLDEDFRKYTAFTIPIRYQYNVLPQGWKGSPAIFQSSMTKILEPFK
KQNPDIVIYQYIDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQ
KEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYP
GIKVRQLSKLLRGTLTEVIPLTEEAELELAENREILKEPVHGVYYDPSKD
LIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQK
ITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVK
LWYQLEKEPIVGAETFYVDGAANRELGKAGYVTNKGRQKVVPLTNTTNQK
TELQAIYLALQDSGLEVNIVTNSQYALGIIQAQPDKSESELVNQIIEQLI
KKEKVYLAWVPAHKGIGGNEQVDKLV
Ligand information
Ligand ID2KW
InChIInChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
InChIKeyZIAOVIPSKUPPQW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)C2=C(Oc1cc(C#N)cc(Cl)c1)C(=O)N(C=C2)CC3=NNC(=O)N3C
OpenEye OEToolkits 1.7.6CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F
FormulaC17 H11 Cl F3 N5 O3
Name3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile;
Doravirine
ChEMBLCHEMBL2364608
DrugBankDB12301
ZINCZINC000072317283
PDB chain7z2h 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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PDB7z2h Cryo-EM structures of wild-type and E138K/M184I mutant HIV-1 RT/DNA complexed with inhibitors doravirine and rilpivirine.
Resolution3.58 Å
Binding residue
(original residue number in PDB)		L100 K103 V106 Y181 Y188 G190 P225 F227 L228 W229 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L86 K89 V92 Y159 Y166 G168 P203 F205 L206 W207 L212 H213 P214 Y294
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:7z2h, PDBe:7z2h, PDBj:7z2h
PDBsum7z2h
PubMed35858448
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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