Structure of PDB 1m0b Chain A Binding Site BS01

Receptor Information
>1m0b 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 ID0ZQ
InChIInChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)41-29(23-26-13-7-4-8-14-26)21-22-40-32(25-28-17-11-6-12-18-28)36(48)42-30(19-20-33(44)45)35(47)43-31(34(39)46)24-27-15-9-5-10-16-27/h4-18,29-32,40H,19-25H2,1-3H3,(H2,39,46)(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t29-,30+,31+,32+/m1/s1
InChIKeyCBWQRQVEXJTNOT-ZLESDFJESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)NC(CCNC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N)Cc3ccccc3
CACTVS 3.370CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)Cc3ccccc3
ACDLabs 12.01O=C(N)C(NC(=O)C(NC(=O)C(NCCC(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2ccccc2)CCC(=O)O)Cc3ccccc3
CACTVS 3.370CC(C)(C)OC(=O)N[CH](CCN[CH](Cc1ccccc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc2ccccc2)C(N)=O)Cc3ccccc3
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N)Cc3ccccc3
FormulaC38 H49 N5 O7
NameN-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
ChEMBLCHEMBL215431
DrugBank
ZINCZINC000049942301
PDB chain1m0b Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1m0b Role of hydroxyl group and R/S configuration of isostere in binding properties of HIV-1 protease inhibitors
Resolution2.45 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 I47 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 I47 G48 G49 I50
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.82,Ki=1.53nM
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
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:1m0b, PDBe:1m0b, PDBj:1m0b
PDBsum1m0b
PubMed15560786
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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