Structure of PDB 3ael Chain B Binding Site BS01

Receptor Information
>3ael 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 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 chain3ael Chain B Residue 2003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ael Crystal structure of Entamoeba histolytica methionine gamma-lyase 1
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G583 M584 Y608 N655 D680 T682 S702 S704 K705 V831 S832 T847 R867
Binding residue
(residue number reindexed from 1)		G81 M82 Y106 N153 D178 T180 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:3ael, PDBe:3ael, PDBj:3ael
PDBsum3ael
PubMed
UniProtQ86D28

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