Structure of PDB 1b4w Chain A Binding Site BS01

Receptor Information
>1b4w Chain A (length=122) Species: 8714 (Gloydius halys) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLLQFRKMIKKMTGKEPVVSYAFYGCYCGSGGRGKPKDATDRCCFVHDCC
YEKVTGCDPKWDDYTYSWKNGTIVCGGDDPCKKEVCECDKAAAICFRDNL
KTYKKRYMAYPDILCSSKSEKC
Ligand information
Ligand IDBOG
InChIInChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyHEGSGKPQLMEBJL-RKQHYHRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.341CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04O(CCCCCCCC)C1OC(C(O)C(O)C1O)CO
FormulaC14 H28 O6
Nameoctyl beta-D-glucopyranoside;
Beta-Octylglucoside;
octyl beta-D-glucoside;
octyl D-glucoside;
octyl glucoside
ChEMBLCHEMBL446037
DrugBank
ZINCZINC000040165555
PDB chain1b4w Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b4w Structure of basic phospholipase A2 from Agkistrodon halys Pallas: implications for its association, hemolytic and anticoagulant activities.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A23 S31
Binding residue
(residue number reindexed from 1)		A22 S30
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y28 G30 G32 H48 D49 Y52 Y73 D99
Catalytic site (residue number reindexed from 1) Y27 G29 G31 H47 D48 Y51 Y64 D89
Enzyme Commision number 3.1.1.4: phospholipase A2.
Gene Ontology
Molecular Function
GO:0004623 phospholipase A2 activity
GO:0005509 calcium ion binding
GO:0005543 phospholipid binding
GO:0016787 hydrolase activity
GO:0046872 metal ion 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: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:1b4w, PDBe:1b4w, PDBj:1b4w
PDBsum1b4w
PubMed10728829
UniProtO42187|PA2BB_GLOHA Basic phospholipase A2 B

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