Structure of PDB 2vlf Chain B Binding Site BS01

Receptor Information
>2vlf Chain B (length=455) Species: 546 (Citrobacter freundii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDS
GTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRG
AENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLN
IAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVR
ELTEAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGC
TMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEA
MAIGLREAMQYEYIEHRVKQVRYLGDKLKAAGVPIVEPVGGHAVFLDARR
FCEHLTQDEFPAQSLAASIYVETGVRSMERGIISAGRNNVTGEHHRPKLE
TVRLTIPRRVYTYAHMDVVADGIIKLYQHKEDIRGLKFIYEPKQLRFFTA
RFDYI
Ligand information
Ligand IDPLI
InChIInChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,12,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b9-4-,13-7+
InChIKeyADVVJYVQWSKPQC-ZAQQZXBOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=C(O)C(=CN=C(C)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC1=C(C(=CN=C(C)C(=O)O)C(=CN1)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1=C(/C(=C\N=C(/C)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
CACTVS 3.341CC1=C(O)C(=C\N=C(C)C(O)=O)/C(=CN1)CO[P](O)(O)=O
ACDLabs 10.04O=C(O)/C(=N/C=C1\C(O)=C(NC=C1COP(=O)(O)O)C)C
FormulaC11 H15 N2 O7 P
Name(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID
ChEMBL
DrugBank
ZINCZINC000058638361
PDB chain2vlf Chain B Residue 1459 [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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PDB2vlf Insights Into the Catalytic Mechanism of Tyrosine Phenol-Lyase from X-Ray Structures of Quinonoid Intermediates.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		T49 Q98 G99 R100 F123 N185 D214 T216 R217 S254 K257 R404
Binding residue
(residue number reindexed from 1)		T48 Q97 G98 R99 F122 N184 D213 T215 R216 S253 K256 R403
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y71 F123 T124 D214 T216 K257 R381 F448
Catalytic site (residue number reindexed from 1) Y70 F122 T123 D213 T215 K256 R380 F447
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:2vlf, PDBe:2vlf, PDBj:2vlf
PDBsum2vlf
PubMed18715865
UniProtP31013|TPL_CITFR Tyrosine phenol-lyase (Gene Name=tpl)

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