Structure of PDB 3sm2 Chain A Binding Site BS01

Receptor Information
>3sm2 Chain A (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
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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 H37 V54 G56 A57
Binding residue
(residue number reindexed from 1)		D22 G24 H27 V44 G46 A47
Annotation score1
Binding affinityMOAD: Ki=0.2nM
PDBbind-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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