Structure of PDB 1hpz Chain A Binding Site BS01

Receptor Information
>1hpz Chain A (length=556) 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
KKNKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDK
LVSAGI
Ligand information
Ligand IDAAP
InChIInChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
InChIKeyCJPLEFFCVDQQFZ-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)c1ccc(C)cc1N[CH](C(N)=O)c2c(Cl)cccc2Cl
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)NC(c2c(cccc2Cl)Cl)C(=O)N)C(=O)C
ACDLabs 10.04Clc1cccc(Cl)c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)N[C@@H](c2c(cccc2Cl)Cl)C(=O)N)C(=O)C
CACTVS 3.341CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c2c(Cl)cccc2Cl
FormulaC17 H16 Cl2 N2 O2
NameALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE
ChEMBLCHEMBL1230770
DrugBankDB07332
ZINC
PDB chain1hpz Chain A Residue 561 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1hpz The Lys103Asn mutation of HIV-1 RT: a novel mechanism of drug resistance.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L100 V106 V179 Y181 Y188 V189 G190 W229 Y318
Binding residue
(residue number reindexed from 1)		L100 V106 V179 Y181 Y188 V189 G190 W229 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1hpz, PDBe:1hpz, PDBj:1hpz
PDBsum1hpz
PubMed11371163
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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