Structure of PDB 3bjw Chain F Binding Site BS03

Receptor Information
>3bjw Chain F (length=122) Species: 40353 (Echis carinatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVELGKMIIQETGKSPFPSYTSYGCFCGGGERGPPLDATDRCCLAHSCC
YDTLPDCSPKTDRYKYKRENGEIICENSTSCKKRICECDKAVAVCLRKNL
NTYNKKYTYYPNFWCKGDIEKC
Ligand information
Ligand IDSVR
InChIInChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
InChIKeyFIAFUQMPZJWCLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)c1c2c(cc(c1)S(=O)(=O)O)c(ccc2NC(=O)c3cc(c(cc3)C)NC(=O)c4cc(ccc4)NC(=O)Nc5cccc(c5)C(=O)Nc6c(ccc(c6)C(=O)Nc7ccc(c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C)S(=O)(=O)O
OpenEye OEToolkits 1.7.2Cc1ccc(cc1NC(=O)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc7ccc(c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.370Cc1ccc(cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)c2)C(=O)Nc7ccc(c8cc(cc(c78)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
FormulaC51 H40 N6 O23 S6
Name8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID;
SURAMIN
ChEMBLCHEMBL265502
DrugBankDB04786
ZINC
PDB chain3bjw Chain F Residue 502 [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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PDB3bjw Structural Characterization of Myotoxic Ecarpholin S from Echis carinatus Venom
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V2 L5 G6 I10 K16 S17 P18 F19 P20 S21 T23 K115
Binding residue
(residue number reindexed from 1)		V2 L5 G6 I10 K15 S16 P17 F18 P19 S20 T22 K105
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F28 G30 G32 H48 S49 Y52 Y73 D99
Catalytic site (residue number reindexed from 1) F27 G29 G31 H47 S48 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:0047498 calcium-dependent phospholipase A2 activity
Biological Process
GO:0006644 phospholipid metabolic process
GO:0016042 lipid catabolic process
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:3bjw, PDBe:3bjw, PDBj:3bjw
PDBsum3bjw
PubMed18586854
UniProtP48650|PA2HS_ECHCA Basic phospholipase A2 homolog ecarpholin S

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