Structure of PDB 3aeo Chain B Binding Site BS02

Receptor Information
>3aeo Chain B (length=386) 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
ENIMRKQGITPELVRISVGIENVDDIIADLKQALEL
Ligand information
Ligand ID3LM
InChIInChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h3,5,15-16H,4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-3+
InChIKeyLPFNPHQQDYAHKU-QDEBKDIKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CSCC=C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=CCSC)C(=O)O)O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CN/C(=C/CSC)/C(=O)O)O
CACTVS 3.370CSC\C=C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)/C(O)=O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1CNC(=C/CSC)/C(=O)O)C
FormulaC13 H19 N2 O7 P S
Name(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid
ChEMBL
DrugBank
ZINCZINC000103526166
PDB chain3aeo Chain C Residue 2003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aeo Crystal structure of Entamoeba histolytica methionine gamma-lyase 1
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y553 R555
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:3aeo, PDBe:3aeo, PDBj:3aeo
PDBsum3aeo
PubMed
UniProtQ86D28

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