Structure of PDB 3aep Chain D Binding Site BS01

Receptor Information
>3aep Chain D (length=384) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DITTTLLHPKGDHVLHSHAYPIFQTSTFCFDSTQQGADLFMGKGEGHIYS
RLGNPTVEQFEEMVCSIEGAAGSAAFGSGMGAISSSTLAFLQKGDHLIAG
DTLYGCTVSLFTHWLPRFGIEVDLIDTSDVEKVKAAWKPNTKMVYLESPA
NPTCKVSDIKGIAVVCHERGARLVVDATFTSPCFLKPLELGADIALHSVS
KYINGHGDVIGGVSSAKTAEDIATIKFYRKDAGSLMAPMDAFLCARGMKT
LPIRMQIHMENGLKVAKFLEQHEKIVKVNHPGLESFPGHDIAKKQMTGYG
STFLFEMKSFEAAKKLMEHLKVCTLAVSLGCVDTLIEHPASMTHAAVPEN
IMRKQGITPELVRISVGIENVDDIIADLKQALEL
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 chain3aep 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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PDB3aep Crystal structure of Entamoeba histolytica methionine gamma-lyase 1
Resolution2.28 Å
Binding residue
(original residue number in PDB)		Y1553 R1555
Binding residue
(residue number reindexed from 1)		Y49 R51
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R1555 Y1608 D1680 K1705
Catalytic site (residue number reindexed from 1) R51 Y104 D176 K201
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:3aep, PDBe:3aep, PDBj:3aep
PDBsum3aep
PubMed
UniProtQ86D28

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