Structure of PDB 3cxi Chain A Binding Site BS01

Receptor Information
>3cxi Chain A (length=121) Species: 8726 (Bothrops jararacussu) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCC
YKKLTGCDPKKDRYSYSWKDKTIVCGENNPCLKELCECDKAVAICLRENL
GTYNKKYRYHLKPFCKKADPC
Ligand information
Ligand IDVIT
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1
InChIKeyGVJHHUAWPYXKBD-SYZUXVNWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C
ACDLabs 10.04Oc2c(c(c1OC(CCc1c2C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C
CACTVS 3.341CC(C)CCC[CH](C)CCC[CH](C)CCC[C]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
FormulaC29 H50 O2
NameVITAMIN E;
2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANOL
ChEMBL
DrugBank
ZINCZINC000002083220
PDB chain3cxi Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cxi Comparative structural studies on Lys49-phospholipases A(2) from Bothrops genus reveal their myotoxic site.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		L2 F3 G6 P18 A19 Y22 G23 G30 V31 Y52
Binding residue
(residue number reindexed from 1)		L2 F3 G6 P17 A18 Y21 G22 G29 V30 Y51
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N28 G30 L32 H48 K49 Y52 Y73 D99
Catalytic site (residue number reindexed from 1) N27 G29 L31 H47 K48 Y51 Y64 D89
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004623 phospholipase A2 activity
GO:0005509 calcium ion binding
GO:0005543 phospholipid binding
GO:0008201 heparin binding
GO:0047498 calcium-dependent phospholipase A2 activity
GO:0090729 toxin activity
Biological Process
GO:0006644 phospholipid metabolic process
GO:0016042 lipid catabolic process
GO:0035821 modulation of process of another organism
GO:0042130 negative regulation of T cell proliferation
GO:0042742 defense response to bacterium
GO:0050482 arachidonate secretion
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:3cxi, PDBe:3cxi, PDBj:3cxi
PDBsum3cxi
PubMed19401234
UniProtQ90249|PA2H1_BOTJR Basic phospholipase A2 homolog bothropstoxin-I

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