Structure of PDB 4fp1 Chain B Binding Site BS02

Receptor Information
>4fp1 Chain B (length=357) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVLITGLRTRAVNVPLAYPVHTAVGTVGTAPLVLIDLATSAGVVGHSYLF
AYTPVALKSLKQLLDDMAAMIVNEPLAPVSLEAMLAKRFCLAGYTGLIRM
AAAGIDMAAWDALGKVHETPLVKLLGANARPVQAYDSHSLDGVKLATERA
VTAAELGFRAVKTKIGYPALDQDLAVVRSIRQAVGDDFGIMVDYNQSLDV
PAAIKRSQALQQEGVTWIEEPTLQHDYEGHQRIQSKLNVPVQMGENWLGP
EEMFKALSIGACRLAMPDAMKIGGVTGWIRASALAQQFGIPMSSHLFQEI
SAHLLAATPTAHWLERLDLAGSVIEPTLTFEGGNAVIPDLPGVGIIWREK
EIGKYLV
Ligand information
Ligand IDBFM
InChIInChI=1S/C4H2F6O3/c5-3(6,7)2(13,1(11)12)4(8,9)10/h13H,(H,11,12)
InChIKeyCMQUGOHGJUTDGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)C(O)(C(=O)O)C(F)(F)F
OpenEye OEToolkits 1.7.6C(=O)(C(C(F)(F)F)(C(F)(F)F)O)O
CACTVS 3.370OC(=O)C(O)(C(F)(F)F)C(F)(F)F
FormulaC4 H2 F6 O3
Name3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000004240965
PDB chain4fp1 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fp1 Potent inhibition of mandelate racemase by a fluorinated substrate-product analogue with a novel binding mode.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		F52 K166 E247 H297
Binding residue
(residue number reindexed from 1)		F50 K164 E245 H295
Annotation score1
Binding affinityMOAD: Ki=0.027mM
PDBbind-CN: -logKd/Ki=4.57,Ki=0.027mM
Enzymatic activity
Catalytic site (original residue number in PDB) V22 S139 K164 K166 D195 N197 E221 G246 E247 D270 M294 H297 L298 F299 A313 E317
Catalytic site (residue number reindexed from 1) V20 S137 K162 K164 D193 N195 E219 G244 E245 D268 M292 H295 L296 F297 A311 E315
Enzyme Commision number 5.1.2.2: mandelate racemase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016836 hydro-lyase activity
GO:0016853 isomerase activity
GO:0018838 mandelate racemase activity
GO:0046872 metal ion binding
Biological Process
GO:0009063 amino acid catabolic process
GO:0016052 carbohydrate catabolic process
GO:0018924 mandelate metabolic process
GO:0019596 mandelate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4fp1, PDBe:4fp1, PDBj:4fp1
PDBsum4fp1
PubMed24472022
UniProtP11444|MANR_PSEPU Mandelate racemase (Gene Name=mdlA)

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