Structure of PDB 1q7a Chain A Binding Site BS02

Receptor Information
>1q7a 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 IDOPB
InChIInChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m0/s1
InChIKeyHFHZKZSRXITVMK-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3
OpenEye OEToolkits 1.5.0CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3
CACTVS 3.341CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
CACTVS 3.341CCCC[CH]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
ACDLabs 10.04O=C2N(c1ccc(O)cc1)N(C(=O)C2CCCC)c3ccccc3
FormulaC19 H20 N2 O3
Name4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DIONE;
OXYPHENBUTAZONE
ChEMBLCHEMBL1235001
DrugBank
ZINCZINC000001606505
PDB chain1q7a Chain A Residue 124 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1q7a Phospholipase A2 as a target protein for nonsteroidal anti-inflammatory drugs (NSAIDS): crystal structure of the complex formed between phospholipase A2 and oxyphenbutazone at 1.6 A resolution.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L2 F5 G29 W30 H47 Y51 K60
Binding residue
(residue number reindexed from 1)		L2 F5 G29 W30 H47 Y51 K60
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=7.19,Kd=64nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y27 G29 G31 H47 D48 Y51 Y64 D89
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1q7a, PDBe:1q7a, PDBj:1q7a
PDBsum1q7a
PubMed15544328
UniProtP59071|PA2B8_DABRR Basic phospholipase A2 VRV-PL-VIIIa

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