Structure of PDB 3ael Chain B Binding Site BS02

Receptor Information

>3ael Chain B (length=386) Species: 5759 (Entamoeba histolytica)

AQDITTTLLHPKGDHVLHSHAYPIFQTSTFCFDSTQQGADLFMGKGEGHI
YSRLGNPTVEQFEEMVCSIEGAAGSAAFGSGMGAISSSTLAFLQKGDHLI
AGDTLYGCTVSLFTHWLPRFGIEVDLIDTSDVEKVKAAWKPNTKMVYLES
PANPTCKVSDIKGIAVVCHERGARLVVDATFTSPCFLKPLELGADIALHS
VSKYINGHGDVIGGVSSAKTAEDIATIKFYRKDAGSLMAPMDAFLCARGM
KTLPIRMQIHMENGLKVAKFLEQHEKIVKVNHPGLESFPGHDIAKKQMTG
YGSTFLFEMKSFEAAKKLMEHLKVCTLAVSLGCVDTLIEHPASMTHAAVP
ENIMRKQGITPELVRISVGIENVDDIIADLKQALEL

Ligand information

• Ligand ID: 2LM
• InChI: InChI=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+
• InChIKey: RNHGWTJOZCEIDD-RVDMUPIBSA-N
• SMILES:
  CACTVS 3.370: CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.0: Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CCSC)C(=O)O)O
  OpenEye OEToolkits 1.7.0: Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CCSC)/C(=O)O)O
  ACDLabs 12.01: O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CCSC
• Formula: C13 H19 N2 O7 P S
• Name: (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid
• ZINC: ZINC000103523864
• PDB chain: 3ael Chain C Residue 2004

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ael Crystal structure of Entamoeba histolytica methionine gamma-lyase 1
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Y553 R555
• Binding residue (residue number reindexed from 1): Y51 R53
• Annotation score: 1

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

External links

• PDB: RCSB:3ael, PDBe:3ael, PDBj:3ael
• PDBsum: 3ael
• UniProt: Q86D28