Structure of PDB 1izh Chain A Binding Site BS01
Receptor Information
>1izh Chain A (length=99) Species:
11676
(Human immunodeficiency virus 1) [
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID
Q50
InChI
InChI=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
InChIKey
DDOOHEYBNHOFCV-BHSUFKTOSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=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 3.341
CC(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 1.5.0
CC(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 1.5.0
CC(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 3.341
CC(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
Formula
C38 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
ZINC
ZINC000058649868
PDB chain
1izh Chain B Residue 1001 [
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Receptor-Ligand Complex Structure
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PDB
1izh
Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
R8 D25 G27 A28 P81 V82 I84
Binding residue
(residue number reindexed from 1)
R8 D25 G27 A28 P81 V82 I84
Annotation score
1
Binding affinity
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
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:1izh
,
PDBe:1izh
,
PDBj:1izh
PDBsum
1izh
PubMed
12460574
UniProt
Q90EB9
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