Structure of PDB 3aen Chain A Binding Site BS02

Receptor Information
>3aen Chain A (length=387) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQDITTTLLHPKGDHVLHSHAYPIFQTSTFCFDSTQQGADLFMGKGEGHI
YSRLGNPTVEQFEEMVCSIEGAAGSAAFGSGMGAISSSTLAFLQKGDHLI
AGDTLYGCTVSLFTHWLPRFGIEVDLIDTSDVEKVKAAWKPNTKMVYLES
PANPTCKVSDIKGIAVVCHERGARLVVDATFTSPCFLKPLELGADIALHS
VSKYINGHGDVIGGVSSAKTAEDIATIKFYRKDAGSLMAPMDAFLCARGM
KTLPIRMQIHMENGLKVAKFLEQHEKIVKVNHPGLESFPGHDIAKKQMTG
YGSTFLFEMKSFEAAKKLMEHLKVCTLAVSLGCVDTLIEHPASMTHAAVP
ENIMRKQGITPELVRISVGIENVDDIIADLKQALELW
Ligand information
Ligand ID4LM
InChIInChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-5,15H,6H2,1-2H3,(H,16,17)(H2,18,19,20)/b10-3+,14-5+
InChIKeyBBYSOXSBJOWRNU-VMTXVVAMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0CC=C(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(O)O
OpenEye OEToolkits 1.7.0C/C=C(\C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.370C\C=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)/C(O)=O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C/C)C(=O)O)C
FormulaC12 H15 N2 O7 P
Name(2E)-2-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}but-2-enoic acid
ChEMBL
DrugBank
ZINCZINC000064746507
PDB chain3aen Chain D Residue 2003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aen Crystal structure of Entamoeba histolytica methionine gamma-lyase 1
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y53 R55
Binding residue
(residue number reindexed from 1)		Y51 R53
Annotation score1
Enzymatic activity
Enzyme Commision number 4.4.1.11: methionine gamma-lyase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016846 carbon-sulfur lyase activity
GO:0018826 methionine gamma-lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0019346 transsulfuration
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3aen, PDBe:3aen, PDBj:3aen
PDBsum3aen
PubMed
UniProtQ86D28

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