Structure of PDB 2ycp Chain C Binding Site BS01

Receptor Information
>2ycp Chain C (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
RELTEAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADG
CTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDME
AMAIGLREAMQYEYIEHRVKQVRYLGDKLKAAGVPIVEPVGGHAVFLDAR
RFCEHLTQDEFPAQSLAASIYVETGVRSMERGIISAGRNNVTGEHHRPKL
ETVRLTIPRRVYTYAHMDVVADGIIKLYQHKEDIRGLKFIYEPKQLRHFT
ARFDYI
Ligand information
Ligand IDP61
InChIInChI=1S/C17H18FN2O8P/c1-9-16(22)12(11(6-19-9)8-28-29(25,26)27)7-20-14(17(23)24)5-10-2-3-15(21)13(18)4-10/h2-4,6-7,19,21-22H,5,8H2,1H3,(H,23,24)(H2,25,26,27)/b12-7-,20-14+
InChIKeyAWZHPOMIAYWMIB-ALAGMBGBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=C(/C(=C\N=C(/Cc2ccc(c(c2)F)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
ACDLabs 12.01Fc1c(O)ccc(c1)CC(=N/C=C2\C(O)=C(NC=C2COP(=O)(O)O)C)\C(=O)O
OpenEye OEToolkits 1.7.0CC1=C(C(=CN=C(Cc2ccc(c(c2)F)O)C(=O)O)C(=CN1)COP(=O)(O)O)O
CACTVS 3.370CC1=C(O)\C(=C/N=C(Cc2ccc(O)c(F)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
CACTVS 3.370CC1=C(O)C(=CN=C(Cc2ccc(O)c(F)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
FormulaC17 H18 F N2 O8 P
Name(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid
ChEMBL
DrugBank
ZINCZINC000098209289
PDB chain2ycp Chain C Residue 600 [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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PDB2ycp Crystallographic Snapshots of Tyrosine Phenol-Lyase Show that Substrate Strain Plays a Role in C-C Bond Cleavage
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T49 Q98 G99 R100 F123 T124 N185 D214 R217 S254 K257 M379 R381 R404 H448 F449
Binding residue
(residue number reindexed from 1)		T49 Q98 G99 R100 F123 T124 N185 D214 R217 S254 K257 M379 R381 R404 H448 F449
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y71 F123 T124 D214 T216 K257 R381 H448
Catalytic site (residue number reindexed from 1) Y71 F123 T124 D214 T216 K257 R381 H448
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:2ycp, PDBe:2ycp, PDBj:2ycp
PDBsum2ycp
PubMed21899319
UniProtP31013|TPL_CITFR Tyrosine phenol-lyase (Gene Name=tpl)

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