Structure of PDB 3aej Chain D Binding Site BS02

Receptor Information
>3aej 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 IDAA5
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/h5-6,11,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-6+/t11-/m0/s1
InChIKeyHPCOPQVFKQIVQF-DMSFABOWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCSC
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCSC)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C@@H](CCSC)C(=O)O)O
CACTVS 3.341CSCC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
FormulaC13 H19 N2 O7 P S
NameN-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE
ChEMBL
DrugBank
ZINCZINC000033360256
PDB chain3aej Chain D Residue 2004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aej Crystal structure of Entamoeba histolytica methionine gamma-lyase 1
Resolution2.59 Å
Binding residue
(original residue number in PDB)		S1582 G1583 M1584 Y1608 E1651 N1655 D1680 S1702 S1704 K1705 S1832 T1847 R1867
Binding residue
(residue number reindexed from 1)		S78 G79 M80 Y104 E147 N151 D176 S198 S200 K201 S328 T343 R363
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:3aej, PDBe:3aej, PDBj:3aej
PDBsum3aej
PubMed
UniProtQ86D28

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