Structure of PDB 2i0u Chain A Binding Site BS02

Receptor Information
>2i0u Chain A (length=122) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLFQFAKMINGKLGAFSVWNYISYGCYCGWGGQGTPKDATDRCCFVHDCC
YGRVRGCNPKLAIYAYSFKKGNIVCGKNNGCLRDICECDRVAANCFHQNQ
NTYNKNYKFLSSSRCRQTSEQC
Ligand information
Ligand IDTRT
InChIInChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
InChIKeyHEUDUECKTWTQQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOC
CACTVS 3.341COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC
FormulaC21 H36 O4
NameFRAGMENT OF TRITON X-100;
1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETRAMETHYLBUTYL)BENZENE
ChEMBL
DrugBankDB02080
ZINCZINC000005885272
PDB chain2i0u Chain A Residue 2123 [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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PDB2i0u Crystal structures of phospholipases A2 from Vipera nikolskii venom revealing Triton X-100 bound in hydrophobic channel
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L2 Y22 I23 Y28 G30 G32 C45 D49
Binding residue
(residue number reindexed from 1)		L2 Y21 I22 Y27 G29 G31 C44 D48
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:2i0u, PDBe:2i0u, PDBj:2i0u
PDBsum2i0u
PubMed
UniProtQ1RP79|PA2B1_VIPBN Basic phospholipase A2 chain HDP-1P

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