Structure of PDB 6e9a Chain B Binding Site BS01

Receptor Information
>6e9a Chain B (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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDJ0S
InChIInChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1
InChIKeySUKOCHXFOBSBBB-MMXJFWRNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC(=O)N3)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4NC(=O)O[CH]4C3
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4NC(=O)O[C@@H]4C3
ACDLabs 12.01O(c1ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(OC3CC2OC(=O)NC2C3)=O)Cc4ccccc4)=O)C
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OC(=O)N3)O)S(=O)(=O)c4ccc(cc4)OC
FormulaC28 H37 N3 O8 S
Name(3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
ChEMBLCHEMBL4293023
DrugBank
ZINC
PDB chain6e9a Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e9a Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 D29 G48 G49 I50
Annotation score1
Binding affinityMOAD: Ki=0.0012nM
PDBbind-CN: -logKd/Ki=11.92,Ki=0.0012nM
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:6e9a, PDBe:6e9a, PDBj:6e9a
PDBsum6e9a
PubMed30354121
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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