Structure of PDB 7tcs Chain B Binding Site BS01

Receptor Information
>7tcs 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 IDPN9
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/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+
InChIKeyUNHRYMFMFMQCNK-JNVWRRHBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSCCC(=[NH+]C=C1C(=C(C)NC=C1CO[P](O)(O)=O)[O-])C(O)=O
OpenEye OEToolkits 2.0.7CC1=C(C(=C[NH+]=C(CCSC)C(=O)O)C(=CN1)COP(=O)(O)O)[O-]
OpenEye OEToolkits 2.0.7CC1=C(/C(=C\[NH+]=C(/CCSC)\C(=O)O)/C(=CN1)COP(=O)(O)O)[O-]
CACTVS 3.385CSCCC(=[NH+]\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)[O-])C(O)=O
ACDLabs 12.01O=C(O)C(\CCSC)=[NH+]\C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O
FormulaC13 H19 N2 O7 P S
Name(4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate;
PLP-Met adduct intermediate in zwitterionic form
ChEMBL
DrugBank
ZINCZINC000058638491
PDB chain7tcs Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tcs M379A Mutant Tyrosine Phenol-lyase from Citrobacter freundii Has Altered Conformational Dynamics.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		F36 T49 Q98 G99 R100 F123 N185 D214 R217 S254 K257 R404 F449
Binding residue
(residue number reindexed from 1)		F36 T49 Q98 G99 R100 F123 N185 D214 R217 S254 K257 R404 F449
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:7tcs, PDBe:7tcs, PDBj:7tcs
PDBsum7tcs
PubMed35577764
UniProtP31013|TPL_CITFR Tyrosine phenol-lyase (Gene Name=tpl)

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