Structure of PDB 2cej Chain B Binding Site BS01

Receptor Information
>2cej 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]
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)		R108 G127 A128 D129 D130 V132 I147 G148 G149 I150 V182
Binding residue
(residue number reindexed from 1)		R8 G27 A28 D29 D30 V32 I47 G48 G49 I50 V82
Annotation score1
Binding affinityMOAD: Ki=2.4nM
PDBbind-CN: -logKd/Ki=8.62,Ki=2.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D125 T126 G127
Catalytic site (residue number reindexed from 1) D25 T26 G27
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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