Structure of PDB 2cem Chain A Binding Site BS01

Receptor Information
>2cem 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 ID2AH
InChIInChI=1S/C39H45N5O6/c1-38(2,3)34(42-37(48)50-4)35(46)43-44(24-27-17-19-28(20-18-27)31-16-10-11-21-40-31)25-39(49,23-26-12-6-5-7-13-26)36(47)41-33-30-15-9-8-14-29(30)22-32(33)45/h5-21,32-34,45,49H,22-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t32-,33+,34-,39+/m1/s1
InChIKeySIDPAUALBWQCMI-NGXTUNLOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C(=O)N[N@](Cc1ccc(cc1)c2ccccn2)C[C@@](Cc3ccccc3)(C(=O)N[C@H]4c5ccccc5C[C@H]4O)O)NC(=O)OC
CACTVS 3.341COC(=O)N[CH](C(=O)NN(Cc1ccc(cc1)c2ccccn2)C[C](O)(Cc3ccccc3)C(=O)N[CH]4[CH](O)Cc5ccccc45)C(C)(C)C
CACTVS 3.341COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)c2ccccn2)C[C@@](O)(Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)C(C)(C)C
ACDLabs 10.04O=C(NC2c1ccccc1CC2O)C(O)(Cc3ccccc3)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc5ccc(c4ncccc4)cc5
OpenEye OEToolkits 1.5.0CC(C)(C)C(C(=O)NN(Cc1ccc(cc1)c2ccccn2)CC(Cc3ccccc3)(C(=O)NC4c5ccccc5CC4O)O)NC(=O)OC
FormulaC39 H45 N5 O6
Name{(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER
ChEMBLCHEMBL381770
DrugBank
ZINCZINC000024715198
PDB chain2cem 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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PDB2cem Microwave-Accelerated Synthesis of P1'-Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L23 D25 G27 D29 G48 G49 I50 V82 I84
Binding residue
(residue number reindexed from 1)		L23 D25 G27 D29 G48 G49 I50 V82 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.92,Ki=12nM
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:2cem, PDBe:2cem, PDBj:2cem
PDBsum2cem
PubMed16509598
UniProtQ8Q3H0

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