Structure of PDB 3aeo Chain C Binding Site BS02

Receptor Information
>3aeo Chain C (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 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)		G1083 M1084 Y1108 E1151 N1155 D1180 S1202 S1204 K1205 V1331 S1332 L1333 T1347 R1367
Binding residue
(residue number reindexed from 1)		G81 M82 Y106 E149 N153 D178 S200 S202 K203 V329 S330 L331 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:3aeo, PDBe:3aeo, PDBj:3aeo
PDBsum3aeo
PubMed
UniProtQ86D28

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