Structure of PDB 4hf8 Chain A Binding Site BS01

Receptor Information
>4hf8 Chain A (length=396) Species: 546 (Citrobacter freundii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFAL
EESGYIYTRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQ
QGDHIVSASAIYGCTHAFLSHSMPKFGINVRFVDAAKPEEIRAAMRPETK
VVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGA
DIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNA
WLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYEL
GQRQMSLPGGIISFEIAGGLEAGRRMINSVELCLLAVSLGDTETLIQHPA
SMTHSPVAPEERLKAGITDGLIRLSVGLEDPEDIINDLEHAIRKAT
Ligand information
Ligand IDPLG
InChIInChI=1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
InChIKeyFEVQWBMNLWUBTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNCC(O)=O)c1O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CNCC(=O)O)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNCC(=O)O)O
FormulaC10 H15 N2 O7 P
NameN-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE];
N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE
ChEMBL
DrugBankDB02824
ZINCZINC000002046831
PDB chain4hf8 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hf8 Crystal structure of the external aldimine of Citrobacter freundii methionine gamma-lyase with glycine provides insight in mechanisms of two stages of physiological reaction and isotope exchange of alpha- and beta-protons of competitive inhibitors.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		G88 I89 Y113 E156 N160 D185 S207 K210 S339 R374
Binding residue
(residue number reindexed from 1)		G87 I88 Y112 E155 N159 D184 S206 K209 S338 R373
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R60 Y113 D185 K210
Catalytic site (residue number reindexed from 1) R59 Y112 D184 K209
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4hf8, PDBe:4hf8, PDBj:4hf8
PDBsum4hf8
PubMed24463191
UniProtQ84AR1

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