Structure of PDB 4fiv Chain A Binding Site BS01

Receptor Information
>4fiv Chain A (length=113) Species: 11673 (Feline immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGTTTTLEKRPEILIFVNGYPIKFLLDTGADITILNRRDFQVKNSIENGR
QNMIGVGGGKRGTNYINVHLEIRDENYKTQCIFGNVCVLEDNSLIQPLLG
RDNMIKFNIRLVM
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 chain4fiv 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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PDB4fiv 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)		R13 D30 G32 A33 D34 M56 I57
Binding residue
(residue number reindexed from 1)		R10 D27 G29 A30 D31 M53 I54
Annotation score1
Binding affinityMOAD: Ki=300nM
PDBbind-CN: -logKd/Ki=6.52,Ki=300nM
Enzymatic activity
Enzyme Commision number 3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
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:4fiv, PDBe:4fiv, PDBj:4fiv
PDBsum4fiv
PubMed9827997
UniProtQ66972

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