Structure of PDB 2fmb Chain A Binding Site BS01

Receptor Information
>2fmb Chain A (length=104) Species: 11665 (Equine infectious anemia virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTYNLEKRPTTIVLINDTPLNVLLDTGADTSVLTTAHYNRLKYRGRKYQG
TGIGGVGGNVETFSTPVTIKKKGRHIKTRMLVADIPVTILGRDILQDLGA
KLVL
Ligand information
Ligand IDLP1
InChIInChI=1S/C45H58N6O7/c1-7-35(43(56)50-37(42(46)55)23-31-18-12-16-29-14-8-10-20-33(29)31)48-40(54)25-39(53)36(22-26(2)3)49-45(58)41(27(4)5)51-44(57)38(47-28(6)52)24-32-19-13-17-30-15-9-11-21-34(30)32/h8-21,26-27,35-39,41,53H,7,22-25H2,1-6H3,(H2,46,55)(H,47,52)(H,48,54)(H,49,58)(H,50,56)(H,51,57)/t35-,36-,37-,38-,39-,41-/m0/s1
InChIKeyACPDNLLISIAERE-ZYWZKTPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C(=O)NC(Cc1cccc2c1cccc2)C(=O)N)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(Cc3cccc4c3cccc4)NC(=O)C)O
OpenEye OEToolkits 1.5.0CC[C@@H](C(=O)N[C@@H](Cc1cccc2c1cccc2)C(=O)N)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccc4c3cccc4)NC(=O)C)O
CACTVS 3.341CC[CH](NC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[CH](Cc3cccc4ccccc34)C(N)=O
ACDLabs 10.04O=C(N)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2cccc1ccccc12)C(C)C)CC(C)C)CC)Cc4c3ccccc3ccc4
CACTVS 3.341CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(N)=O
FormulaC45 H58 N6 O7
Name4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL-PROPIONYLAMINO)-4-METHYL-PENTANOYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROPYL]-AMIDE
ChEMBL
DrugBank
ZINCZINC000085533286
PDB chain2fmb Chain A 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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PDB2fmb Toward a universal inhibitor of retroviral proteases: comparative analysis of the interactions of LP-130 complexed with proteases from HIV-1, FIV, and EIAV.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G54 P86
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G54 P86
Annotation score1
Binding affinityMOAD: Ki=2nM
PDBbind-CN: -logKd/Ki=8.70,Ki=2nM
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:2fmb, PDBe:2fmb, PDBj:2fmb
PDBsum2fmb
PubMed9827997
UniProtQ66729

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