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Structure of PDB 2qi1 Chain A Binding Site BS01

Receptor Information
>2qi1 Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDMZ4
InChIInChI=1S/C29H30N2O7S2/c1-38-22-9-5-11-24(17-22)40(36,37)31(18-23-10-6-14-39-23)19-28(34)25(15-20-7-3-2-4-8-20)30-29(35)21-12-13-26(32)27(33)16-21/h2-14,16-17,25,28,32-34H,15,18-19H2,1H3,(H,30,35)/t25-,28+/m0/s1
InChIKeyVEWOLYUNGFMYJI-LBNVMWSVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cccc(c1)S(=O)(=O)[N@@](Cc2cccs2)C[C@H]([C@H](Cc3ccccc3)NC(=O)c4ccc(c(c4)O)O)O
CACTVS 3.341COc1cccc(c1)[S](=O)(=O)N(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3ccc(O)c(O)c3)Cc4sccc4
ACDLabs 10.04O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)c2ccc(O)c(O)c2)Cc3ccccc3)c4cccc(OC)c4
OpenEye OEToolkits 1.5.0COc1cccc(c1)S(=O)(=O)N(Cc2cccs2)CC(C(Cc3ccccc3)NC(=O)c4ccc(c(c4)O)O)O
CACTVS 3.341COc1cccc(c1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc(O)c(O)c3)Cc4sccc4
FormulaC29 H30 N2 O7 S2
NameN-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAMIDE
ChEMBLCHEMBL472844
DrugBank
ZINCZINC000016052446
PDB chain2qi1 Chain A Residue 200 [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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PDB2qi1 HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 G48 G49 I50 P81 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 G48 G49 I50 P81 V82 I84
Annotation score1
Binding affinityMOAD: Ki=50nM
PDBbind-CN: -logKd/Ki=7.30,Ki=50nM
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D25 T26 G27
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:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:2qi1, PDBe:2qi1, PDBj:2qi1
PDBsum2qi1
PubMed18412349
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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