Structure of PDB 3sm2 Chain B Binding Site BS01

Receptor Information
>3sm2 Chain B (length=114) Species: 114654 (DG-75 Murine leukemia virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPPPEPRITLKVGGQPVTFLVDTGAQHSVLTQNPGPLSDKSAWVQGATGG
KRYRWTTDRKVHLATGKVTHSFLHVPDCPYPLLGRDLLTKLKAQIHFEGS
GAQVVGPMGQPLQV
Ligand information
Ligand ID478
InChIInChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
InChIKeyYMARZQAQMVYCKC-OEMFJLHTSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CCOC2)[S](=O)(=O)c3ccc(N)cc3
ACDLabs 12.01O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3
OpenEye OEToolkits 1.7.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC2)O)S(=O)(=O)c3ccc(cc3)N
OpenEye OEToolkits 1.7.0CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N
CACTVS 3.370CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3
FormulaC25 H35 N3 O6 S
Name{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER;
Amprenavir
ChEMBLCHEMBL116
DrugBankDB00701
ZINCZINC000003809192
PDB chain3sm2 Chain A Residue 126 [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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PDB3sm2 Structural and biochemical characterization of the inhibitor complexes of xenotropic murine leukemia virus-related virus protease.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D32 G34 A35 H37 V54 A57 P89 Y90
Binding residue
(residue number reindexed from 1)		D22 G24 A25 H27 V44 A47 P79 Y80
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.70,Ki=0.2nM
Enzymatic activity
Enzyme Commision number ?
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:3sm2, PDBe:3sm2, PDBj:3sm2
PDBsum3sm2
PubMed21951660
UniProtQ9E7M1

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