Structure of PDB 1fv0 Chain A Binding Site BS01

Receptor Information
>1fv0 Chain A (length=121) Species: 97228 (Daboia russelii pulchella) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCC
YGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNL
NTYSKKYMLYPDFLCKGELKC
Ligand information
Ligand ID9AR
InChIInChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
InChIKeyUCLGCTLOEZZSLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1c(ccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-])O
CACTVS 3.341COc1c(O)ccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1cc4c(c2c1c(C(=O)O)cc3OCOc23)ccc(O)c4OC
FormulaC17 H11 N O8
Name9-HYDROXY ARISTOLOCHIC ACID;
9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID
ChEMBLCHEMBL600828
DrugBankDB02636
ZINC
PDB chain1fv0 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1fv0 Structural Basis of Phospholipase A2 Inhibition for the Synthesis of Prostaglandins by the Plant Alkaloid Aristolochic Acid from a 1.7 A Crystal Structure
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L2 A18 I19 Y22 G30 W31 C45 H48 D49
Binding residue
(residue number reindexed from 1)		L2 A17 I18 Y21 G29 W30 C44 H47 D48
Annotation score1
Binding affinityMOAD: Ki=1.18uM
PDBbind-CN: -logKd/Ki=5.93,Ki=1.18uM
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:0042130 negative regulation of T cell proliferation
GO:0050482 arachidonate secretion
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1fv0, PDBe:1fv0, PDBj:1fv0
PDBsum1fv0
PubMed12206661
UniProtP59071|PA2B8_DABRR Basic phospholipase A2 VRV-PL-VIIIa

[Back to BioLiP]