Structure of PDB 2cej Chain A Binding Site BS01

Receptor Information
>2cej 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID1AH
InChIInChI=1S/C34H41BrN4O6/c1-33(2,3)29(37-32(43)45-4)30(41)38-39(20-23-14-16-25(35)17-15-23)21-34(44,19-22-10-6-5-7-11-22)31(42)36-28-26-13-9-8-12-24(26)18-27(28)40/h5-17,27-29,40,44H,18-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)/t27-,28+,29-,34+/m1/s1
InChIKeyJTIFBCHFPVQSEH-UNMGZEBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C(=O)N[N@](Cc1ccc(cc1)Br)C[C@@](Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)NC(=O)OC
CACTVS 3.341COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)C(C(=O)NN(Cc1ccc(cc1)Br)CC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O)O)NC(=O)OC
ACDLabs 10.04Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)CC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4
CACTVS 3.341COC(=O)N[CH](C(=O)NN(Cc1ccc(Br)cc1)C[C](O)(Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)C(C)(C)C
FormulaC34 H41 Br N4 O6
Name3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
ChEMBLCHEMBL197500
DrugBank
ZINCZINC000024715085
PDB chain2cej Chain B Residue 1200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cej Microwave-Accelerated Synthesis of P1'-Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R8 L23 D25 G27 D29 G48 V82 I84
Binding residue
(residue number reindexed from 1)		R8 L23 D25 G27 D29 G48 V82 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.62,Ki=2.4nM
Enzymatic activity
Enzyme Commision number 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:2cej, PDBe:2cej, PDBj:2cej
PDBsum2cej
PubMed16509598
UniProtQ8Q3H0

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