Structure of PDB 2cem Chain B Binding Site BS01

Receptor Information
>2cem 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 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)		D125 G127 A128 D129 D130 V132 G148 G149 I150 P181 V182
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 V32 G48 G49 I50 P81 V82
Annotation score1
Binding affinityMOAD: Ki=12nM
PDBbind-CN: -logKd/Ki=7.92,Ki=12nM
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:2cem, PDBe:2cem, PDBj:2cem
PDBsum2cem
PubMed16509598
UniProtQ8Q3H0

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