Structure of PDB 3q70 Chain A Binding Site BS01

Receptor Information
>3q70 Chain A (length=334) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAVPVTLHNEQVTYAADITVGSNNQKLNVIVDTGSSDLWVPDVNVDCQVT
YSDQTADFCKQKGTYDPSGSSASQDLNTPFKIGYGDGSSSQGTLYKDTVG
FGGVSIKNQVLADVDSTSIDQGILGVGYKTNEAGGSYDNVPVTLKKQGVI
AKNAYSLYLNSPDAATGQIIFGGVDNAKYSGSLIALPVTSDRELRISLGS
VEVSGKTINTDNVDVLLDSGTTITYLQQDLADQIIKAFNGKLTQDSNGNS
FYEVDCNLSGDVVFNFSKNAKISVPASEFAASLDKCQLLFDVNDANILGD
NFLRSAYIVYDLDDNEISLAQVKYTSASSISALT
Ligand information
Ligand IDRIT
InChIInChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChIKeyNCDNCNXCDXHOMX-XGKFQTDJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O
OpenEye OEToolkits 1.7.0CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OCc4cncs4)O
CACTVS 3.370CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4
CACTVS 3.370CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4
ACDLabs 12.01O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4
FormulaC37 H48 N6 O5 S2
NameRITONAVIR;
A-84538
ChEMBLCHEMBL163
DrugBankDB00503
ZINCZINC000003944422
PDB chain3q70 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q70 The bindingmode of HIV-1 protease inhibitors to pepsin-like aspartic proteinases
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D32 G34 G83 Y84 G85 I119 N131 D218 G220 T221 T222 Y225
Binding residue
(residue number reindexed from 1)		D32 G34 G83 Y84 G85 I119 N131 D218 G220 T221 T222 Y225
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 D37 W39 Y84 D218 T221
Catalytic site (residue number reindexed from 1) D32 S35 D37 W39 Y84 D218 T221
Enzyme Commision number 3.4.23.24: candidapepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3q70, PDBe:3q70, PDBj:3q70
PDBsum3q70
PubMed
UniProtP0CS83|CARP2_CANAX Secreted aspartic protease 2 (Gene Name=SAP2)

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