Structure of PDB 2q3k Chain A Binding Site BS01

Receptor Information
>2q3k 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 IDMUW
InChIInChI=1S/C34H46N4O6S/c1-25(2)23-38(45(42,43)30-19-17-26(22-35)18-20-30)29(24-39)16-10-11-21-36-33(40)32(37-34(41)44-3)31(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,17-20,25,29,31-32,39H,10-11,16,21-24,35H2,1-3H3,(H,36,40)(H,37,41)/t29-,32-/m0/s1
InChIKeyMIZXPWSGOFJDNM-NYDCQLBNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CN(C(CCCCNC(=O)C(C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)CN
CACTVS 3.341COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[CH](CO)N(CC(C)C)[S](=O)(=O)c3ccc(CN)cc3
CACTVS 3.341COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3ccc(CN)cc3
ACDLabs 10.04O=C(OC)NC(C(=O)NCCCCC(N(S(=O)(=O)c1ccc(cc1)CN)CC(C)C)CO)C(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CC(C)C[N@@]([C@@H](CCCCNC(=O)[C@H](C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)CN
FormulaC34 H46 N4 O6 S
NameN-{(5S)-5-[{[4-(AMINOMETHYL)PHENYL]SULFONYL}(ISOBUTYL)AMINO]-6-HYDROXYHEXYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHENYL-L-PHENYLALANINAMIDE
ChEMBL
DrugBank
ZINCZINC000016052416
PDB chain2q3k Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q3k Crystal structure of lysine sulfonamide inhibitor reveals the displacement of the conserved flap water molecule in human immunodeficiency virus type 1 protease.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D25 A28 D29 I47 G48 I50
Binding residue
(residue number reindexed from 1)		D25 A28 D29 I47 G48 I50
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2q3k, PDBe:2q3k, PDBj:2q3k
PDBsum2q3k
PubMed17596316
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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