Structure of PDB 6mqd Chain B Binding Site BS01

Receptor Information
>6mqd Chain B (length=122) Species: 98334 (Bothrops moojeni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFELGKMILQETGKNPAKSYGVYGCNCGVGGRGKPKDATDRCCYVHKCC
YKKLTGCDPKKDRYSYSWKDKTIVCGENNSCLKELCECDKAVAICLRENL
DTYNKKYRYNYLKPFCKKADPC
Ligand information
Ligand IDROA
InChIInChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
InChIKeyDOUMFZQKYFQNTF-WUTVXBCWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)Cc2cc(O)c(O)cc2
OpenEye OEToolkits 1.7.6c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O)O
CACTVS 3.385OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2
CACTVS 3.385OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2
OpenEye OEToolkits 1.7.6c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c(c2)O)O)O)O
FormulaC18 H16 O8
Name(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid;
Rosmarinic acid
ChEMBLCHEMBL324842
DrugBankDB16865
ZINCZINC000000899870
PDB chain6mqd Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mqd Search for efficient inhibitors of myotoxic activity induced by ophidian phospholipase A2-like proteins using functional, structural and bioinformatics approaches.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N17 P18 A19
Binding residue
(residue number reindexed from 1)		N16 P17 A18
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N28 G30 G32 H48 K49 Y52 Y73 D99
Catalytic site (residue number reindexed from 1) N27 G29 G31 H47 K48 Y51 Y64 D89
Enzyme Commision number ?
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
GO:0090729 toxin activity
Biological Process
GO:0006644 phospholipid metabolic process
GO:0016042 lipid catabolic process
GO:0031640 killing of cells of another organism
GO:0035821 modulation of process of another organism
GO:0042130 negative regulation of T cell proliferation
GO:0042742 defense response to bacterium
GO:0050482 arachidonate secretion
GO:0050832 defense response to fungus
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:6mqd, PDBe:6mqd, PDBj:6mqd
PDBsum6mqd
PubMed30679550
UniProtQ9I834|PA2H2_BOTMO Basic phospholipase A2 homolog myotoxin II

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