Structure of PDB 3aem Chain A Binding Site BS01

Receptor Information
>3aem 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 ID2LM
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/h5,16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-11+
InChIKeyRNHGWTJOZCEIDD-RVDMUPIBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CCSC)C(=O)O)O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CCSC)/C(=O)O)O
ACDLabs 12.01O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CCSC
FormulaC13 H19 N2 O7 P S
Name(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid
ChEMBL
DrugBank
ZINCZINC000103523864
PDB chain3aem Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aem Crystal structure of Entamoeba histolytica methionine gamma-lyase 1
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G83 M84 Y108 E151 N155 D180 S202 S204 K205 V331 S332 T347 R367
Binding residue
(residue number reindexed from 1)		G81 M82 Y106 E149 N153 D178 S200 S202 K203 V329 S330 T345 R365
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:3aem, PDBe:3aem, PDBj:3aem
PDBsum3aem
PubMed
UniProtQ86D28

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