Structure of PDB 7tdl Chain B Binding Site BS01

Receptor Information
>7tdl Chain B (length=456) Species: 546 (Citrobacter freundii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTD
SGTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGR
GAENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGL
NIAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAV
RELTAAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADG
CTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDME
AMAIGLREAMQYEYIEHRVKQVRYLGDKLKAAGVPIVEPVGGHAVFLDAR
RFCEHLTQDEFPAQSLAASIYVETGVRSAERGIISAGRNNVTGEHHRPKL
ETVRLTIPRRVYTYAHMDVVADGIIKLYQHKEDIRGLKFIYEPKQLRFFT
ARFDYI
Ligand information
Ligand IDOY3
InChIInChI=1S/C17H18BrN2O7P/c1-10-16(21)14(12(7-19-10)9-27-28(24,25)26)8-20-15(17(22)23)6-11-3-2-4-13(18)5-11/h2-5,7-8,19,21H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/b14-8-,20-15+
InChIKeyQODYJTOPURJJAH-MTTBYZIPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(/C(=C\[NH+]=C(/Cc2cccc(c2)Br)\C(=O)O)/C(=CN1)COP(=O)(O)O)[O-]
CACTVS 3.385CC1=C([O-])C(=C[NH+]=C(Cc2cccc(Br)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
CACTVS 3.385CC1=C([O-])\C(=C/[NH+]=C(Cc2cccc(Br)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC1=C(C(=C[NH+]=C(Cc2cccc(c2)Br)C(=O)O)C(=CN1)COP(=O)(O)O)[O-]
ACDLabs 12.01O=C(O)C(\Cc1cccc(Br)c1)=[NH+]\C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O
FormulaC17 H18 Br N2 O7 P
Name(4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
ChEMBL
DrugBank
ZINC
PDB chain7tdl Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7tdl M379A Mutant Tyrosine Phenol-lyase from Citrobacter freundii Has Altered Conformational Dynamics.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T49 Q98 G99 R100 F123 T125 N185 D214 T216 R217 S254 K257 R404
Binding residue
(residue number reindexed from 1)		T49 Q98 G99 R100 F123 T125 N185 D214 T216 R217 S254 K257 R404
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.99.2: tyrosine phenol-lyase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016830 carbon-carbon lyase activity
GO:0050371 tyrosine phenol-lyase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006570 tyrosine metabolic process
GO:0009072 aromatic amino acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7tdl, PDBe:7tdl, PDBj:7tdl
PDBsum7tdl
PubMed35577764
UniProtP31013|TPL_CITFR Tyrosine phenol-lyase (Gene Name=tpl)

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