Structure of PDB 1izh Chain B Binding Site BS01

Receptor Information
>1izh 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDQ50
InChIInChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31+/m1/s1
InChIKeyDDOOHEYBNHOFCV-BHSUFKTOSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCC(=O)N)Cc2ccccc2)Cc3ccccc3
CACTVS 3.341CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)CC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O)N
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N
CACTVS 3.341CC(C)(C)OC(=O)N[CH](Cc1ccccc1)C(=O)C[CH](Cc2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc3ccccc3)C(N)=O
FormulaC38 H47 N5 O7
Name{(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER
ChEMBL
DrugBank
ZINCZINC000058649868
PDB chain1izh Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1izh Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 I47 G48 G49 I50 F53
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 I47 G48 G49 I50 F53
Annotation score1
Binding affinityMOAD: Ki=0.02uM
PDBbind-CN: -logKd/Ki=7.70,Ki=0.02uM
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 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:1izh, PDBe:1izh, PDBj:1izh
PDBsum1izh
PubMed12460574
UniProtQ90EB9

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