Structure of PDB 1e5e Chain A Binding Site BS01

Receptor Information
>1e5e Chain A (length=394) Species: 412133 (Trichomonas vaginalis G3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERMTPATACIHANPQKDQFGAAIPPIYQTSTFVFDNCQQGGNRFAGQESG
YIYTRLGNPTVSNLEGKIAFLEKTEACVATSSGMGAIAATVLTILKAGDH
LISDECLYGCTHALFEHALTKFGIQVDFINTAIPGEVKKHMKPNTKIVYF
ETPANPTLKIIDMERVCKDAHSQEGVLVIADNTFCSPMITNPVDFGVDVV
VHSATKYINGHTDVVAGLICGKADLLQQIRMVGIKDITGSVISPHDAWLI
TRGLSTLNIRMKAESENAMKVAEYLKSHPAVEKVYYPGFEDHEGHDIAKK
QMRMYGSMITFILKSGFEGAKKLLDNLKLITLAVSLGGCESLIQHPASMT
HAVVPKEEREAAGITDGMIRLSVGIEDADELIADFKQGLDALLR
Ligand information
Ligand IDPPJ
InChIInChI=1S/C13H19N2O8P/c1-7(16)3-11(13(18)19)15-5-10-9(6-23-24(20,21)22)4-14-8(2)12(10)17/h4-5,7,11,16-17H,3,6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-5+/t7-,11-/m0/s1
InChIKeyXZPXXYMXESJHME-PMICCBOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](O)C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
CACTVS 3.341C[C@H](O)C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(C)O)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](C[C@H](C)O)C(=O)O)O
ACDLabs 10.04O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CC(O)C
FormulaC13 H19 N2 O8 P
NameN-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)NORVALINE
ChEMBL
DrugBank
ZINCZINC000058632774
PDB chain1e5e Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e5e The Primitive Protozoon Trichomonas Vaginalis Contains Two Methionine Gamma-Lyase Genes that Encode Members of the Gamma Family of Pyridoxal 5'-Phosphate Enzymes
Resolution2.18 Å
Binding residue
(original residue number in PDB)		G86 M87 Y111 N158 D184 S206 T208 K209 S338 T353 R373
Binding residue
(residue number reindexed from 1)		G83 M84 Y108 N155 D181 S203 T205 K206 S335 T350 R370
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R58 Y111 D184 K209
Catalytic site (residue number reindexed from 1) R55 Y108 D181 K206
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:1e5e, PDBe:1e5e, PDBj:1e5e
PDBsum1e5e
PubMed
UniProtA2FEV4

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